diff --git a/CHANGELOG.md b/CHANGELOG.md
index 493d5bdfb239a9fdb761af5ded85e8eadbc500e1..8e6b38dfb6dfc878b148c60c05aa2df44d238ee6 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -15,17 +15,15 @@
----
-## *UNRELEASED* (last updated: 2020-03-19)
+## *UNRELEASED* (last updated: 2021-01-18)
**Here we collect the list of *added*, *changed*, *deprecated*, *removed* and *fixed* features in preparation for the next release.**
### Added
-- `EFSET` option for voronoi: read in whished value of Fermi level from inputcard (core state energies of starting potential is shifted accordingly)
-- `<AFAC_RAD>` input for voronoi: read in a factor of radial mesh (r(i)=b*(exp(a*(i-1))-1)) where b is determined from a and rmt. Default value (a=0.025) is obtained with setting AFAC_RAD to a negative number. If a is increased (decreased) the start of the radial mesh is shifted to a lower (higher) radius.
-- `POT_NS_CUTOFF` option for KKRhost and KKRimp (see issue #124)
+- None
### Changed
-- cutoff of potential components which are (almost) zero (see issue #124 and `POT_NS_CUTOFF`)
+- None
### Deprecated
- None
@@ -36,6 +34,40 @@
### Fixed
- None
+----
+
+## v3.5 (2021-01-18)
+
+Some improvements and bugfixes to use with AiiDA-KKR plugin.
+
+### Added
+- `EFSET` option for voronoi: read in whished value of Fermi level from inputcard (core state energies of starting potential is shifted accordingly)
+- `<AFAC_RAD>` input for voronoi: read in a factor of radial mesh (r(i)=b*(exp(a*(i-1))-1)) where b is determined from a and rmt. Default value (a=0.025) is obtained with setting AFAC_RAD to a negative number. If a is increased (decreased) the start of the radial mesh is shifted to a lower (higher) radius.
+- `POT_NS_CUTOFF` option for KKRhost and KKRimp (see issue #124)
+- improved cmake settings (compile options `TIMING_DETAIL`, `ENABLE_DEBUG_SYMBOLS`, `OPTFLAGS_xHOST`. `OPTFLAGS_AMD`, `OPTFLAGS_AVX512`, `ENABLE_OMP_EVERYWHERE` and `ENABLE_OPTRPT`)
+- add MKL patch for AMD hardware with `ENABLE_PATCH_INTEL` compile option (needs `mpiifort`, MPI+OpenMP parallelization and `OPTFLAGS_AMD` to be active)
+- add broyden spin mixing for nonco angles
+- add `NSIMPLEMIXFIRST` input to do some simplemixing steps before Broyden starts
+- add `set_kmesh_large` run option to force the largest k-mesh on all energy points
+- timing information for PKKprime
+- use '#' as comment sign in inputcard (see issue #128)
+
+### Changed
+- cutoff of potential components which are (almost) zero (see issue #124 and `POT_NS_CUTOFF`)
+- rename `set_cheby_nosoc` to `decouple_spins_cheby` (now `set_cheby_nosoc` again gives the expected behavior of setting `SOCSCALE` to 0, see issue #120)
+- print run and test options in the beginning to `output.000.txt`
+
+### Removed
+- `mixbroydenspinangle` in KKRimp that was unused and a copy of `mixbroydenspin`
+
+### Fixed
+- writeout of test and run options which printed garbage becaus of missing initialization
+- behavior when `VCONST` and `IVSHIFT` are in input
+- open some output file of KKRimp only when necessary
+- small fixes for LDA+U
+- small bugfixes
+
+----
## v3.4 (2019-08-30)
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 34f7dc7e476c1c1b5a8f74f8f0211713a48f2b7c..c887a7079ad157d439e6c2f9c40248502a37b32b 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -9,6 +9,8 @@ set(CMAKE_Fortran_MODULE_DIRECTORY ${PROJECT_BINARY_DIR}/modules)
# here the executables are written to
set( CMAKE_RUNTIME_OUTPUT_DIRECTORY ./ )
+# maybe useful for future library dependecies
+set(complib "")
# we define some compiler flags
include( ./cmake/compiler_config.txt )
@@ -16,18 +18,26 @@ include( ./cmake/compiler_config.txt )
#define build type and compile options
include( ./cmake/compile_options.txt )
-
-# maybe useful for future library dependecies
-set(complib "")
+# default values for compile options (see cmake/compile_options.txt for details)
+option(TIMING_DETAIL "Write detailed timing information (e.g. in rllsll)" OFF)
+option(ENABLE_DEBUG_SYMBOLS "Add debug symbols (-g) everywhere" OFF)
+option(ENABLE_OPTRPT "Generate optimization reports (*.optrpt files) at compilation" OFF)
+option(OPTFLAGS_xHOST "Turn on xHost optimization flag for release build" ON)
+option(OPTFLAGS_AVX512 "Use AVX512 instruction set for release build" OFF)
+option(OPTFLAGS_AMD "FLAGS for AMD64 node on iffslurm (see compiler_config.txt)" OFF)
+option(ENABLE_PATCH_INTEL "Use patch to make MKL think it works on intel hardware (EXPERIMENTAL!!!)" OFF)
+option(ENABLE_MPI "Enable MPI parallelization" ON)
+option(ENABLE_OMP "Enable OpenMP parallelization" OFF)
+option(ENABLE_OMP_EVERYWHERE "Add openmp compile flags everywhere" OFF)
# default values of codes to compile:
option(COMPILE_KKRHOST "Compile KKRhost" ON)
-option(COMPILE_KKRIMP "Compile KKRimp" ON)
+option(COMPILE_KKRIMP "Compile KKRimp" OFF)
option(COMPILE_KKRSUSC "Compile KKRsusc" OFF)
-option(COMPILE_PKKPRIME "Compile PKKprime" ON)
+option(COMPILE_PKKPRIME "Compile PKKprime" OFF)
option(COMPILE_VORONOI "Compile voronoi" ON)
-option(COMPILE_RHOQ "Compile rhoq" ON)
+option(COMPILE_RHOQ "Compile rhoq" OFF)
option(WRITE_RLLSLL_STANDALONE_INPUT "Set option to write out rllsll input files" OFF)
option(ENABLE_RLLSLL_STANDALONE "Compile rllsll standalone test exec" OFF)
diff --git a/cmake/compile_options.txt b/cmake/compile_options.txt
index 3ded148817eae415e9e48f038b54a30019a4e986..3ba222a809a5a840c73a0f485c9b42bc41108234 100644
--- a/cmake/compile_options.txt
+++ b/cmake/compile_options.txt
@@ -11,13 +11,14 @@ endif()
# common preprocessing options for all compilers
add_definitions(-DCPP_TIMING)
+if(TIMING_DETAIL)
+ add_definitions(-DCPP_TIMING_DETAIL)
+endif()
# compiler flags etc for parallelization
# MPI option (enable with '-DENABLE_MPI=ON')
# and OpenMP option (enable with '-DENABLE_OMP=ON')
# hybrid version with -DENABLE_MPI=ON and -DENABLE_OMP=ON
-option(ENABLE_MPI "Enable MPI parallelization" ON)
-option(ENABLE_OMP "Enable OpenMP parallelization" OFF)
set(ompflags "") # default
if(ENABLE_MPI)
message("MPI is enabled")
@@ -29,6 +30,9 @@ if(ENABLE_MPI)
set(ompflags "-qopenmp")
elseif(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
set(ompflags "-fopenmp")
+ if(ENABLE_TSAN)
+ set(ompflags "${ompflags} -lomp")
+ endif()
endif()
set(compflag "hybrid")
else()
@@ -41,11 +45,25 @@ elseif(ENABLE_OMP)
set(ompflags "-qopenmp")
elseif(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
set(ompflags "-fopenmp")
+ if(ENABLE_TSAN)
+ set(ompflags "${ompflags} -lomp")
+ endif()
endif()
set(compflag "openmp")
else()
message("both MPI and OpenMP are disabled")
endif()
+if(ENABLE_OMP_EVERYWHERE)
+ if(CMAKE_Fortran_COMPILER_ID MATCHES Intel)
+ set(ompflags "-qopenmp")
+ elseif(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
+ set(ompflags "-fopenmp")
+ if(ENABLE_TSAN)
+ set(ompflags "${ompflags} -lomp")
+ endif()
+ endif()
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${ompflags}")
+endif()
# extract version info
# generate a Git version string
@@ -57,9 +75,3 @@ add_definitions(-DCOMPVER2="${compver}")
add_definitions(-DCOMPVER3="${compflag}")
add_definitions(-DCOMPVER4="${complib}")
-
-
-if(ENABLE_BdG)
- add_definitions(-DCPP_BdG)
-endif()
-
diff --git a/cmake/compiler_config.txt b/cmake/compiler_config.txt
index 87f53953e99710c45ed7db09e9532c3e4dc9afe9..b0a18507d2a4953a634948128264d5b524aa322a 100644
--- a/cmake/compiler_config.txt
+++ b/cmake/compiler_config.txt
@@ -1,10 +1,28 @@
+
+# automatically activate USE_LIBFLAME if BLIS_PATH and/or FLAME_PATH is given
+if(BLIS_PATH OR FLAME_PATH)
+ message("BLIS_PATH or FLAME_PATH was given in the input. This triggers using the FLAME and BLIS libraries instead of BLAS+LAPACK.")
+ set(USE_LIBFLAME "ON")
+else()
+ # this means we don't use libflame
+ set(USE_LIBFLAME "OFF")
+endif()
+
+# now compiler flags etc. first intel, then gfortran
+
if(CMAKE_Fortran_COMPILER_ID MATCHES Intel)
message("Intel compiler found")
set(compver "intel")
# standard compiler flags
- set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -traceback")
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -traceback")
+ if(ENABLE_DEBUG_SYMBOLS)
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -g")
+ endif()
+ if(ENABLE_OPTRPT)
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -qopt-report=5")
+ endif()
# increase stacksize on mac
if(CMAKE_SYSTEM_NAME MATCHES Darwin)
@@ -12,33 +30,57 @@ if(CMAKE_Fortran_COMPILER_ID MATCHES Intel)
set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Wl,-stack_size,0x80000000,-stack_addr,0xf0000000")
endif()
- # link serial or parallel mkl
- if(ENABLE_OMP)
- set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl=parallel")
+ if(USE_LIBFLAME)
+ # tell the BLIS and FLAME libs are set later, for the intel compiler we additionally need to deactovate the PARDISO solver which is part of mkl but not in libflame
+ add_definitions(-DNO_PARDISO)
else()
- set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl=sequential")
+ # link serial or parallel mkl
+ if(ENABLE_OMP)
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl=parallel")
+ else()
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mkl=sequential")
+ endif()
endif()
# debug flags
- set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -r8 -CB -check all -check uninit -ftrapuv -gen-interfaces -warn all -warn notruncated_source -fpe0 -debug extended -traceback -g -sox")
- #set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -r8 -CB -check all -check uninit -gen-interfaces -warn all -warn notruncated_source -debug extended -traceback -g -sox")
+ set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -r8 -CB -check all,noarg_temp_created -check uninit -ftrapuv -gen-interfaces -warn all -warn notruncated_source -fpe0 -debug extended -traceback -g -sox")
+ #set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -r8 -CB -check all,noarg_temp_created -check uninit -gen-interfaces -warn all -warn notruncated_source -debug extended -traceback -g -sox")
# release flags
- set(CMAKE_Fortran_FLAGS_RELEASE "-O2 -ip -xHOST")
+ if(OPTFLAGS_xHOST)
+
+ set(CMAKE_Fortran_FLAGS_RELEASE "-O2 -ip -xHOST")
+
+ elseif(OPTFLAGS_AMD)
+
+ set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer")
+ if(ENABLE_PATCH_INTEL)
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Wl,--allow-multiple-definition -static-intel -mkl")
+ #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Wl,--allow-multiple-definition -static-intel -mkl -assume byterecl")
+ #set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -O3 -march=core-avx2 -mtune=core-avx2 -g")
+ set(complib "mklpatch ${complib}")
+ endif()
+
+ elseif(OPTFLAGS_AVX512)
+
+ set(CMAKE_Fortran_FLAGS_RELEASE "-O2 -ip -xCORE-AVX512")
+
+ endif()
+
if(NOT COMPILE_KKRIMP)
set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -r8")
endif()
# add special flags for voronoi code
if(COMPILE_VORONOI)
- set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mcmodel medium -shared-intel")
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -mcmodel medium -shared-intel")
endif()
# for coverage report
if(ENABLE_COV)
message("Set profiling flags for test coverage report")
- set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -prof-gen:srcpos")
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -prof-gen:srcpos")
endif()
# the old compiler (e.g. v12.1.3 on iff003) does not recognize
@@ -54,35 +96,45 @@ elseif(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
set(compver "gnu")
# standard compiler flags
- #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -ffree-line-length-none -fdefault-real-8 -fimplicit-none")
- set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -lblas -llapack -ffree-line-length-none")
+ #set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -ffree-line-length-none -fdefault-real-8 -fimplicit-none")
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -ffree-line-length-none")
# debug flags # -finit-local-zero
- set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -g3 -fcheck=all -fbacktrace -Wall -Wextra -mtune=native")
+ set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -g3 -fcheck=all -fbacktrace -Wall -Wextra -mtune=native")
# release flags
- set(CMAKE_Fortran_FLAGS_RELEASE "-Ofast -march=native -fbacktrace")
+ if(OPTFLAGS_AMD)
+ set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -march=znver1 -mtune=znver1 -mfma -mavx2 -m3dnow -fomit-frame-pointer")
+ else()
+ set(CMAKE_Fortran_FLAGS_RELEASE "-Ofast -march=native -fbacktrace")
+ endif()
# flags for code-coverage
if(ENABLE_COV)
message("Set profiling flags for test coverage report")
- set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fprofile-arcs -ftest-coverage -fPIC")
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fprofile-arcs -ftest-coverage -fPIC")
+ endif()
+
+ # flags for thread sanitizer
+ if(ENABLE_TSAN)
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fsanitize=thread -g")
+ set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG")
endif()
# disable MD5 sums for GNU compiler
add_definitions(-DCPP_NOMD5)
- # lapack lib on iff machines
- #set(MKLROOT "/usr/local/intel/mkl")
- #find_package(BLAS REQUIRED)
- #message("Found BLAS version ${BLAS_VERSION}")
- #find_package(LAPACK REQUIRED)
- #message("Found LAPACK version ${LAPACK_VERSION}")
-
- find_package(BLAS)
- find_package(LAPACK)
- if(LAPACK_FOUND AND BLAS_FOUND)
- set(lapackblas_libraries ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES})
+ # BLAS for thread sanitizer (POP analysis)
+ if(ENABLE_TSAN)
+ set(BLA_VENDOR "Intel10_64lp")
+ endif()
+
+ if(NOT USE_LIBFLAME)
+ # try to find BLAS and LAPACK automatically
+ find_package(BLAS REQUIRED)
+ message("Found BLAS version ${BLAS_VERSION}: ${BLAS_LIBRARIES}")
+ find_package(LAPACK REQUIRED)
+ message("Found LAPACK version ${LAPACK_VERSION}: ${LAPACK_LIBRARIES}")
endif()
@@ -92,11 +144,40 @@ elseif(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
elseif(CMAKE_Fortran_COMPILER_ID MATCHES NAG)
message("NAG compiler found")
- set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Imodules -L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core")
- set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -C=all")
+ set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -Imodules -L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core")
+ set(CMAKE_Fortran_FLAGS_DEBUG "-O0 -C=all")
set(CMAKE_Fortran_FLAGS_RELEASE "-O3")
# disable MD5 sums for gnu compiler
add_definitions(-DCPP_NOMD5)
set(compver "nag")
endif()
+
+
+if(USE_LIBFLAME)
+ # tell CMAKE to ues libflame in libs directory (there we link blis and libflame from where they are compiled)
+ # check if path to BLIS lib is given
+ if(BLIS_PATH)
+ message("BLIS_PATH was given in the input. We use this library for all BLAS calls.")
+ set(BLAS_LIBRARIES "${BLIS_PATH}")
+ else()
+ message(FATAL_ERROR "BLIS_PATH not set. Please specify the location of the BLIS library with -DBLIS_PATH=<path-to-libblis-mt.a>")
+ endif()
+ # check if path to FLAME lib is given
+ if(FLAME_PATH)
+ message("FLAME_PATH was given in the input. We use this library for all LAPACK calls.")
+ set(LAPACK_LIBRARIES "${FLAME_PATH}")
+ else()
+ message(FATAL_ERROR "FLAME_PATH not set. Please specify the location of the FLAME library with -FLAME_PATH=<path-to-libflame.a>")
+ endif()
+ set(complib "libflame")
+ set(complib "${complib} libflame")
+ message("Use BLIS: ${BLAS_LIBRARIES}")
+ message("Use LAPACK: ${LAPACK_LIBRARIES}")
+ # we need to make sure that these are linked with the openmp flags since on the cluster they are compiled like that
+ if(CMAKE_Fortran_COMPILER_ID MATCHES Intel)
+ set(LAPACK_LIBRARIES "-qopenmp ${LAPACK_LIBRARIES}")
+ elseif(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
+ set(LAPACK_LIBRARIES "-fopenmp ${LAPACK_LIBRARIES}")
+ endif()
+endif()
\ No newline at end of file
diff --git a/cmake/source_list_KKRhost.txt b/cmake/source_list_KKRhost.txt
index a5db6c01541d289ce53a8225e5254be1e4388282..e1b1f80333752b0ceeb0b4c6991d8fd86644d526 100644
--- a/cmake/source_list_KKRhost.txt
+++ b/cmake/source_list_KKRhost.txt
@@ -12,8 +12,6 @@ if(ENABLE_MPI) # this works only in hybrid mode at the moment and not with OpenM
endif()
# parallelization of global/local solutions broken, probably because local solutions are called within global solutions
-#set_source_files_properties(source/KKRhost/rll_global_solutions.F90 PROPERTIES COMPILE_FLAGS "${ompflags}")
-#set_source_files_properties(source/KKRhost/sll_global_solutons.F90 PROPERTIES COMPILE_FLAGS "${ompflags}")
#set_source_files_properties(source/KKRhost/rll_local_solutions.F90 PROPERTIES COMPILE_FLAGS "${ompflags}")
#set_source_files_properties(source/KKRhost/sll_local_solutons.F90 PROPERTIES COMPILE_FLAGS "${ompflags}")
@@ -28,11 +26,19 @@ endif()
if(WRITE_RLLSLL_STANDALONE_INPUT)
add_definitions(-Dtest_prep)
endif()
+if(WRITE_KLOOP_STANDALONE_INPUT)
+ add_definitions(-DCPP_WRITE_KLOOP_TEST_INPUT)
+endif()
# some static dimensions used in Dirac solver
execute_process(COMMAND ln -s ../source/KKRhost/sprkkr_rmesh.dim .)
+
+# external libraries (need their own CMakeLists!)
+#add_subdirectory(source/external/NPY-for-Fortran)
+
+
# these are the source files of KKRhost, create kkr_library to be able to conveniently reuse parts of if in BdG development version
add_library(lib_common STATIC
source/common/broyden.f90
@@ -103,8 +109,23 @@ add_library(lib_common STATIC
source/common/wronskian.f90
source/common/mathtools.f90
)
-# disable cmake auto add pf 'lib' prefix to .so file
+# disable cmake auto add of 'lib' prefix to .so file
SET_TARGET_PROPERTIES(lib_common PROPERTIES PREFIX "")
+
+
+if(ENABLE_PATCH_INTEL)
+ # disable cmake auto add of 'lib' prefix to .so file
+ add_library(lib_patch_intel STATIC
+ source/common/patch_intel.c
+ source/common/patch_intel.f90
+ )
+ SET_TARGET_PROPERTIES(lib_patch_intel PROPERTIES PREFIX "")
+ # activate preprcessor flag to call patch_intel subroutine
+ add_definitions(-DCPP_PATCH_INTEL)
+ target_link_libraries(lib_common lib_patch_intel)
+endif()
+
+
add_library(lib_kkrhost STATIC
source/KKRhost/addvirtual14.f90
source/KKRhost/amemagvec.f90
@@ -367,7 +388,7 @@ add_library(lib_kkrhost STATIC
source/KKRhost/wunfiles.F90
source/KKRhost/ylag.f90
)
-# disable cmake auto add pf 'lib' prefix to .so file
+# disable cmake auto add of 'lib' prefix to .so file
SET_TARGET_PROPERTIES(lib_kkrhost PROPERTIES PREFIX "")
target_link_libraries(lib_kkrhost lib_common)
@@ -378,8 +399,8 @@ add_executable(
source/KKRhost/main_all.F90
)
target_link_libraries(kkr.x lib_kkrhost)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(kkr.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(kkr.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
target_link_libraries(kkr.x "${ompflags}")
@@ -391,7 +412,7 @@ if(ENABLE_BdG)
source/KKRhost/main1a_dummy_BdG.f90
)
target_link_libraries(kkr_BdG_radial.x lib_kkrhost)
- if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(kkr_BdG_radial.x ${lapackblas_libraries})
+ if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(kkr_BdG_radial.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
endif()
diff --git a/cmake/source_list_KKRimp.txt b/cmake/source_list_KKRimp.txt
index f6e74a6b3cc97b14e12174fca142749a18b923af..0b77fbb70bea76702966bf57fa4d65afbc8203c8 100644
--- a/cmake/source_list_KKRimp.txt
+++ b/cmake/source_list_KKRimp.txt
@@ -185,6 +185,6 @@ add_executable(
source/KKRimp/kkrflex.F90
)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(kkrflex.exe ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(kkrflex.exe ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
diff --git a/cmake/source_list_PKKprime.txt b/cmake/source_list_PKKprime.txt
index 842b52d813d8f91168f14d876b337e0907088f98..05d007c57fe291ece0542466c4242cceb3d3d6d7 100644
--- a/cmake/source_list_PKKprime.txt
+++ b/cmake/source_list_PKKprime.txt
@@ -26,6 +26,7 @@ add_library(lib_pkkr STATIC
source/common/global_variables.F90
source/common/version_info.F90
source/common/version.F90
+ source/common/profiling.f90
source/PKKprime/type_inc.F90
source/PKKprime/mod_mympi.F90
source/PKKprime/mod_ioformat.f90
@@ -59,8 +60,8 @@ add_executable(
source/PKKprime/main.f90
)
target_link_libraries(Pkkr.x lib_pkkr)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(Pkkr.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(Pkkr.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
@@ -71,8 +72,8 @@ add_executable(
source/PKKprime/bands.f90
)
target_link_libraries(band.x lib_pkkr)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(band.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(band.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
@@ -82,8 +83,8 @@ add_executable(
source/PKKprime/mergerefined.F90
)
target_link_libraries(mergerefined.x lib_pkkr)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(mergerefined.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(mergerefined.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
@@ -93,8 +94,8 @@ add_executable(
source/PKKprime/refineBZparts.f90
)
target_link_libraries(refineBZparts.x lib_pkkr)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(refineBZparts.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(refineBZparts.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
@@ -104,8 +105,8 @@ add_executable(
source/PKKprime/Amatprecalc.f90
)
target_link_libraries(Amatprecalc.x lib_pkkr)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(Amatprecalc.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(Amatprecalc.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
@@ -115,8 +116,8 @@ add_executable(
source/PKKprime/calculate_spinmixing.F90
)
target_link_libraries(calculate_spinmixing.x lib_pkkr)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(calculate_spinmixing.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(calculate_spinmixing.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
@@ -126,8 +127,8 @@ add_executable(
source/PKKprime/visdata.F90
)
target_link_libraries(visdata.x lib_pkkr)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(visdata.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(visdata.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
@@ -137,8 +138,8 @@ add_executable(
source/PKKprime/vis2int.F90
)
target_link_libraries(vis2int.x lib_pkkr)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(vis2int.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(vis2int.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
@@ -148,7 +149,7 @@ add_executable(
source/PKKprime/test.F90
)
target_link_libraries(test.x lib_pkkr)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(test.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(test.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
diff --git a/cmake/source_list_rhoq.txt b/cmake/source_list_rhoq.txt
index d2cba895665b4f2c49746cadcd687e2965d2b83b..9376a28726a99c39218fada7ef494a7c0a173f2f 100644
--- a/cmake/source_list_rhoq.txt
+++ b/cmake/source_list_rhoq.txt
@@ -30,6 +30,6 @@ add_executable(
source/rhoq/mod_rhoq.F90
)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(rhoq.x ${lapackblas_libraries})
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(rhoq.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
endif()
diff --git a/cmake/source_list_rllsll_test.txt b/cmake/source_list_rllsll_test.txt
index e18fbb77225ccc54b68db3b09e460ea826d7f9c8..1302eafe815000e82c3bd67321d3fe8cedc6a7d2 100644
--- a/cmake/source_list_rllsll_test.txt
+++ b/cmake/source_list_rllsll_test.txt
@@ -14,6 +14,6 @@ add_executable(
source/common/version_info.F90
source/common/version.F90
)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(rllsll_standalone.x ${lapackblas_libraries})
-endif()
+
+target_link_libraries(rllsll_standalone.x ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
+
diff --git a/cmake/source_list_voronoi.txt b/cmake/source_list_voronoi.txt
index 21d985530e3fac6fc96a1c3eacbebd5aa801364c..96d78430c7e0dc970b66268e346836bda2a0eb8e 100644
--- a/cmake/source_list_voronoi.txt
+++ b/cmake/source_list_voronoi.txt
@@ -61,6 +61,6 @@ add_executable(
source/voronoi/inc.geometry
)
-if(CMAKE_Fortran_COMPILER_ID MATCHES GNU)
- target_link_libraries(voronoi.exe ${lapackblas_libraries})
-endif()
+if(CMAKE_Fortran_COMPILER_ID MATCHES GNU OR USE_LIBFLAME)
+ target_link_libraries(voronoi.exe ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
+endif()
\ No newline at end of file
diff --git a/docs/settings_ford.md b/docs/settings_ford.md
index 9728dfceec4099c5b4a638d1e4065b2dd5fd4621..d87a1dc755b6fcd47347eb28dd784339391e2af9 100644
--- a/docs/settings_ford.md
+++ b/docs/settings_ford.md
@@ -3,7 +3,7 @@ summary: Source code documentation of the Jülich KKR code family
author: The Jülich KKR team
email: p.ruessmann@fz-juelich.de
license: by-nc
-version: 3.4
+version: 3.5
project_website: https://iffgit.fz-juelich.de/kkr/jukkr
project_download: https://iffgit.fz-juelich.de/kkr/jukkr
src_dir: ../source/common/
diff --git a/source/KKRhost/bzirr3d.f90 b/source/KKRhost/bzirr3d.f90
index 8095792979c7b218da83616f0cd941cd22f446d2..761e6843cc04091f24e8ccbdfa6549fa58715724 100644
--- a/source/KKRhost/bzirr3d.f90
+++ b/source/KKRhost/bzirr3d.f90
@@ -85,6 +85,8 @@ contains
allocate (ibk(0:maxk1,0:maxk2,0:maxk3))
+ ! initialization
+ cf(:) = 0.0_dp
! heck if we are in surface mode
lsurf = .false.
diff --git a/source/KKRhost/kkrmat01.F90 b/source/KKRhost/kkrmat01.F90
index 0c7baf70114e4ed9f65bf8d051b1daeb12d12082..37f75774bd416b25cb4e3d5c51d3dcdd88be02df 100644
--- a/source/KKRhost/kkrmat01.F90
+++ b/source/KKRhost/kkrmat01.F90
@@ -52,7 +52,7 @@ contains
#endif
use :: mod_types, only: t_inc
use :: mod_runoptions, only: print_program_flow, use_Chebychev_solver, use_qdos, use_virtual_atoms, &
- write_green_imp, write_rhoq_input, set_cheby_nosoc
+ write_green_imp, write_rhoq_input, decouple_spins_cheby
use :: mod_rhoqtools, only: rhoq_find_kmask, rhoq_saveg, rhoq_write_tau0, rhoq_read_mu0_scoef
use :: global_variables, only: nembd1, nembd2, nsheld, nclsd, naclsd, lmmaxd, nprincd, nrd, nrefd, lmgf0d, krel, ndim_slabinv, alm, almgf0
use :: mod_constants, only: czero, cone, nsymaxd, ci,pi
@@ -343,7 +343,7 @@ contains
! ----------------------------------------------------------------------
! LLY Lloyd
! --------------------------------------------------------------------
- if (.not. use_Chebychev_solver .or. set_cheby_nosoc) then
+ if (.not. use_Chebychev_solver .or. decouple_spins_cheby) then
! $omp single
do i2 = 1, alm
do i1 = 1, alm
diff --git a/source/KKRhost/main0.F90 b/source/KKRhost/main0.F90
index 8dfbdbb8a3436304a645382bd4ec4586c30f309c..b53aca49136d9c378a2bc932e3ecf0ba93da1b21 100644
--- a/source/KKRhost/main0.F90
+++ b/source/KKRhost/main0.F90
@@ -1477,7 +1477,7 @@ contains
write (iunit, '(1A)') ' Screened Korringa-Kohn-Rostoker Electronic Structure Code'
write (iunit, '(1A)') ' for Bulk and Interfaces'
- write (iunit, '(1A)') ' Juelich-Munich 2001 - 2018'
+ write (iunit, '(1A)') ' Juelich-Munich 2001 - 2021'
write (iunit, '(1A)') ''
write (iunit, '(2A)') ' Code version: ', trim(version1)
write (iunit, '(6A)') ' Compile options: ', trim(version2), ' ', trim(version3), ' ', trim(version4)
diff --git a/source/KKRhost/main1b.F90 b/source/KKRhost/main1b.F90
index 6ea3c30a498566cd3bf34acf29456ad96a850802..d03d3c1818365fb88696d9e69fb9aa1633b74848 100644
--- a/source/KKRhost/main1b.F90
+++ b/source/KKRhost/main1b.F90
@@ -37,7 +37,7 @@ contains
use :: mod_datatypes, only: dp, sp
use :: mod_runoptions, only: calc_exchange_couplings, formatted_file, set_gmat_to_zero, use_Chebychev_solver, &
use_qdos, use_readcpa, write_deci_tmat, write_gmat_plain, write_green_host, write_green_imp, write_kkrimp_input, &
- write_pkkr_input, write_pkkr_operators, write_rhoq_input, write_gmat_ascii, set_cheby_nosoc
+ write_pkkr_input, write_pkkr_operators, write_rhoq_input, write_gmat_ascii, decouple_spins_cheby
use :: mod_constants, only: czero, cone, pi
use :: mod_operators_for_fscode, only: operators_for_fscode
use :: mod_getscratch, only: opendafile
@@ -522,9 +522,9 @@ contains
end if
do i = 1, lm1
trefll(i, i, i1) = wn1(i, i)
- if (use_Chebychev_solver .and. .not.set_cheby_nosoc) trefll(lm1+i, lm1+i, i1) = wn1(i, i)
+ if (use_Chebychev_solver .and. .not.decouple_spins_cheby) trefll(lm1+i, lm1+i, i1) = wn1(i, i)
dtrefll(i, i, i1) = wn2(i, i) ! LLY
- if (use_Chebychev_solver .and. .not.set_cheby_nosoc) dtrefll(lm1+i, lm1+i, i1) = wn2(i, i) ! LLY
+ if (use_Chebychev_solver .and. .not.decouple_spins_cheby) dtrefll(lm1+i, lm1+i, i1) = wn2(i, i) ! LLY
end do
if (write_rhoq_input) then
@@ -567,7 +567,7 @@ contains
tmat(:, :) = t_tgmat%tmat(:, :, irec)
end if
- if (use_Chebychev_solver .and. .not. set_cheby_nosoc) then
+ if (use_Chebychev_solver .and. .not. decouple_spins_cheby) then
! read in theta and phi for noncolinear
theta = theta_at(i1)
phi = phi_at(i1)
@@ -587,7 +587,7 @@ contains
tmat(:, :) = t_lloyd%dtmat(:, :, irec)
end if
- if (use_Chebychev_solver .and. .not. set_cheby_nosoc) call rotatematrix(tmat, theta, phi, lmgf0d, 0) ! LLY
+ if (use_Chebychev_solver .and. .not. decouple_spins_cheby) call rotatematrix(tmat, theta, phi, lmgf0d, 0) ! LLY
dtmatll(1:lmmaxd, 1:lmmaxd, i1) = tmat(1:lmmaxd, 1:lmmaxd) ! LLY
if (t_lloyd%dtmat_to_file) then
@@ -752,7 +752,7 @@ contains
if (lly/=0) then ! LLY
- if (use_Chebychev_solver .and. .not.set_cheby_nosoc) then
+ if (use_Chebychev_solver .and. .not.decouple_spins_cheby) then
cdos_lly(ie, ispin) = tralpha(ie, ispin) - lly_grtr(ie, ispin)/volbz(1) + 2.0_dp*lly_g0tr(ie) ! LLY
else
if (lly/=2) then ! LLY Lloyd
diff --git a/source/KKRhost/main1c.F90 b/source/KKRhost/main1c.F90
index 7a2c0b0b3de66316c4ba2ea42015cda2a91279e6..1a4c8f23e3cc3001fc36819f019b6cac1b9e4158 100644
--- a/source/KKRhost/main1c.F90
+++ b/source/KKRhost/main1c.F90
@@ -41,7 +41,7 @@ contains
use mod_datatypes, only: dp
use mod_runoptions, only: calc_gmat_lm_full, fix_nonco_angles, relax_SpinAngle_Dirac, use_Chebychev_solver, &
use_decimation, use_qdos, write_DOS, write_complex_qdos, write_density_ascii, write_rho2ns, write_DOS_lm, &
- set_cheby_nosoc, disable_print_serialnumber
+ decouple_spins_cheby, disable_print_serialnumber
use mod_constants, only: czero, pi
use mod_profiling, only: memocc
use mod_mympi, only: myrank, master
@@ -811,7 +811,7 @@ contains
! Write out lm charges and moments
! -------------------------------------------------------------------
withorbmom = krel+korbit
- if (set_cheby_nosoc) withorbmom = nspin-1 !withorbmom+1
+ if (decouple_spins_cheby) withorbmom = nspin-1 !withorbmom+1
call wrmoms(withorbmom, natyp, nspinpot, charge, muorb, lmax, lmaxd1)
! ----------------------------------------------------------------------
diff --git a/source/KKRhost/main_all.F90 b/source/KKRhost/main_all.F90
index db144bd3ea070ec90576fe8b47cb676709c132db..0c00ce09f1bc19d71d5d1c8e31b36651411a9a05 100644
--- a/source/KKRhost/main_all.F90
+++ b/source/KKRhost/main_all.F90
@@ -4,6 +4,7 @@
! of the MIT license as expressed in the LICENSE.md file in more detail. !
!-----------------------------------------------------------------------------------------!
+
! -----------------------------------------------------------------------------------
!> Summary: Main program for the JM-KKR
!> Author: Philipp Ruessmann, Bernd Zimmermann, Phivos Mavropoulos, R. Zeller, and many others ...
@@ -59,7 +60,9 @@ program kkrcode
rc, rcls, rclsimp, refpot, righttinvll, rmesh, rmtnew, rmtrefat, rnew, rpan_intervall, rr, rrel, rrot, rs, rws, s, rmt, rmtref, &
socscale, socscl, srrel, thesme, thetas, thetasnew, tleft, tright, rmrel, uldau, vins, visp, vref, vtrel, wez, wg, wldau, &
yrg, zat, zrel, ueff
-
+#ifdef CPP_PATCH_INTEL
+ use mod_patch_intel, only: patch_intel
+#endif
implicit none
@@ -90,6 +93,16 @@ program kkrcode
! <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< initialize MPI !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+
+#ifdef CPP_PATCH_INTEL
+ ! this makes the MKL think it works on intel hardware even if it runs on AMD
+ ! seems to give better performance than unpatched MKL or BLIS+LIBFLAME
+ call patch_intel()
+#endif
+
+
+
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! start KKR with main0 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
! >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
diff --git a/source/KKRhost/mixnocospin.f90 b/source/KKRhost/mixnocospin.f90
index 59eb96c333b5e0f4093006176277e34b0123edee..727e2d001646f7efc81ab7ab401e1d1130564f67 100644
--- a/source/KKRhost/mixnocospin.f90
+++ b/source/KKRhost/mixnocospin.f90
@@ -23,7 +23,7 @@ contains
subroutine spinmix_noco(iter, natyp, theta, phi, fixdir, angles_new, totmoment, iounit)
use mod_datatypes, only: dp
use mod_constants, only: pi
- use mod_runoptions, only: use_boyden_spinmix, write_angles_alliter, disable_print_serialnumber, fix_nonco_angles, set_cheby_nosoc
+ use mod_runoptions, only: use_broyden_spinmix, write_angles_alliter, disable_print_serialnumber, fix_nonco_angles, decouple_spins_cheby
use global_variables, only: qbound_spin
use mod_version_info, only: version_print_header
use mod_wunfiles, only: t_params
@@ -45,7 +45,7 @@ contains
! MdSD,PR: write information on new angles to output file
- if (.not.set_cheby_nosoc) then
+ if (.not.decouple_spins_cheby) then
write (1337,*)
write (1337, '(" I1 In/Out THETA[deg] In/Out PHI[deg] FIXDIR[boolean] RMS(angles)[deg]")')
@@ -77,7 +77,7 @@ contains
end do
end if
- end if ! .not.set_cheby_nosoc
+ end if ! .not.decouple_spins_cheby
! rewrite new theta and phi to nonco_angle_out.dat, nonco_angle.dat is the input
if (.not. fix_nonco_angles) then
@@ -87,7 +87,7 @@ contains
call version_print_header(iounit, disable_print=disable_print_serialnumber)
if (write_angles_alliter) open(unit=iounit+1, file='nonco_angle_out_all_iter.dat', form='formatted', position='append')
- if (.not.use_boyden_spinmix) then
+ if (.not.use_broyden_spinmix) then
! conventional scheme: use output angles as input
do i1 = 1, natyp
@@ -219,7 +219,7 @@ contains
phi = atan2(moment(2), moment(1))
! theta is 0 or pi
else
- if (moment(3) < 0.0_dp) then
+ if (moment(3) < 0.0_dp .and. abs(moment(3)) > 1e-14_dp) then
theta = pi
else
theta = 0.0_dp
diff --git a/source/KKRhost/renorm_lly.f90 b/source/KKRhost/renorm_lly.f90
index bfb091b5c85bfa3528c9542f0e409f50b27ea1e9..8543348d645fe74fe3ecbbbc2d726de52a85be51 100644
--- a/source/KKRhost/renorm_lly.f90
+++ b/source/KKRhost/renorm_lly.f90
@@ -29,7 +29,7 @@ contains
subroutine renorm_lly(cdos_lly, ielast, nspin, natyp, cden, lmaxp1, conc, iestart, ieend, wez, ircut, ipan, ez, zat, rho2ns, r2nef, denef, denefat, espv)
use :: mod_datatypes, only: dp
- use :: mod_runoptions, only: use_Chebychev_solver, set_cheby_nosoc
+ use :: mod_runoptions, only: use_Chebychev_solver, decouple_spins_cheby
use :: mod_constants, only: czero, pi
use :: global_variables, only: ipand, natypd, lmaxd, npotd, iemxd, irmd, lmpotd, krel, nspind
implicit none
@@ -91,7 +91,7 @@ contains
end do
end do
! Now the locally-summed charge/energy is in cdos_loc, charge/energy/atom in chadd
- if (.not. use_Chebychev_solver .or. set_cheby_nosoc) then
+ if (.not. use_Chebychev_solver .or. decouple_spins_cheby) then
do ie = iestart, ieend
do ispin = 1, nspin
! Renormalization factor per energy:
@@ -130,7 +130,7 @@ contains
! ENDDO
! ENDDO
- if (nspin==1 .or. (use_Chebychev_solver .and. .not. set_cheby_nosoc) ) cren(:, 2) = cren(:, 1)
+ if (nspin==1 .or. (use_Chebychev_solver .and. .not. decouple_spins_cheby) ) cren(:, 2) = cren(:, 1)
! Now apply renormalization to energy-integrated density
diff --git a/source/KKRhost/rhooutnew.f90 b/source/KKRhost/rhooutnew.f90
index 293f00d395725f3f03d4e412bfa08fdc2e204848..3218e7895d2188b2e2a9f39a992d5ed0b6bab661 100644
--- a/source/KKRhost/rhooutnew.f90
+++ b/source/KKRhost/rhooutnew.f90
@@ -22,7 +22,7 @@ contains
rll, ull, rllleft, sllleft, cden, cdenlm, cdenns, rho2nsc, corbital, gflle_part, rpan_intervall, ipan_intervall, nspin)
use :: mod_constants, only: cone,czero,pi
- use :: mod_runoptions, only: calc_gmat_lm_full, use_ldau, set_cheby_nosoc
+ use :: mod_runoptions, only: calc_gmat_lm_full, use_ldau, decouple_spins_cheby
use :: mod_profiling, only: memocc
use :: global_variables, only: lmmaxd, ncleb, ntotd, nfund, korbit
use :: mod_datatypes, only: dp
@@ -103,7 +103,7 @@ contains
pnsi = czero
! set LMSHIFT value which is need to construct CDEN
- if (set_cheby_nosoc) then
+ if (decouple_spins_cheby) then
lmshift1(:) = 0
lmshift2(:) = 0
else
diff --git a/source/KKRhost/rhovalnew.F90 b/source/KKRhost/rhovalnew.F90
index ec94550143d7a532730f122e4f1e7b1bdd657bd0..5441f6e64bf490ec210c8e788d7e0427f5e8e5b2 100644
--- a/source/KKRhost/rhovalnew.F90
+++ b/source/KKRhost/rhovalnew.F90
@@ -41,7 +41,7 @@ contains
use :: mod_save_wavefun, only: t_wavefunctions, read_wavefunc
use :: mod_runoptions, only: calc_exchange_couplings, calc_gmat_lm_full, disable_tmat_sratrick, fix_nonco_angles, &
use_qdos, write_complex_qdos, write_pkkr_operators, write_DOS_lm, set_cheby_nospeedup, &
- set_cheby_nosoc, disable_print_serialnumber, set_gmat_to_zero
+ decouple_spins_cheby, disable_print_serialnumber, set_gmat_to_zero
use :: mod_version_info, only: version_print_header
use :: global_variables, only: lmmaxd, iemxd, ncleb, lmxspd, irmd, ntotd, nrmaxd, lmpotd, nspotd, nfund, korbit, mmaxd, nspind
use :: mod_constants, only: czero, cvlight, cone, pi, ci
@@ -224,7 +224,7 @@ contains
call memocc(i_stat, product(shape(vins))*kind(vins), 'VINS', 'RHOVALNEW')
vins = 0.0_dp
vins(1:irmdnew, 1:lmpotd, 1) = vinsnew(1:irmdnew, 1:lmpotd, ipot)
- if (.not.set_cheby_nosoc) vins(1:irmdnew, 1:lmpotd, nspin) = vinsnew(1:irmdnew, 1:lmpotd, ipot+nspin-1)
+ if (.not.decouple_spins_cheby) vins(1:irmdnew, 1:lmpotd, nspin) = vinsnew(1:irmdnew, 1:lmpotd, ipot+nspin-1)
! set up the non-spherical ll' matrix for potential VLL'
allocate (vnspll0(lmmaxd,lmmaxd,irmdnew), stat=i_stat)
@@ -477,7 +477,7 @@ contains
! recalculate wavefuntions, also include left solution
! contruct the spin-orbit coupling hamiltonian and add to potential
- if ( .not. set_cheby_nosoc) then
+ if ( .not. decouple_spins_cheby) then
call spinorbit_ham(lmax, lmmax0d, vins, rnew, eryd, zat, cvlight, socscale, nspin, lmpotd, theta, phi, ipan_intervall, &
rpan_intervall, npan_tot, ncheb, irmdnew, nrmaxd, vnspll0, vnspll1(:,:,:,ith), '1')
else
@@ -508,7 +508,7 @@ contains
jlk2(:, :, ith) = czero
gmatprefactor = czero
jlk_index = 0
- if (set_cheby_nosoc) then
+ if (decouple_spins_cheby) then
use_fullgmat = 0
else
use_fullgmat = 1
@@ -554,7 +554,7 @@ contains
!------------------------------------------------------------------------------
if ((t_wavefunctions%nwfsavemax>0 .and. (.not. (rllleft_was_read_in .and. sllleft_was_read_in))) .or. (t_wavefunctions%nwfsavemax==0)) then
! read/recalc wavefunctions left contruct the TRANSPOSE spin-orbit coupling hamiltonian and add to potential
- if ( .not. set_cheby_nosoc) then
+ if ( .not. decouple_spins_cheby) then
call spinorbit_ham(lmax, lmmax0d, vins, rnew, eryd, zat, cvlight, socscale, nspin, lmpotd, theta, phi, ipan_intervall, rpan_intervall, npan_tot, ncheb, irmdnew, nrmaxd, &
vnspll0, vnspll1(:,:,:,ith), 'rll')
else
@@ -637,7 +637,7 @@ contains
! $omp end critical
#endif
- if ( .not. set_cheby_nosoc) then
+ if ( .not. decouple_spins_cheby) then
! rotate gmat from global frame to local frame
call rotatematrix(gmat0, theta, phi, lmmax0d, 1)
end if
@@ -706,7 +706,7 @@ contains
!------------------------------------------------------------------------------
! Get orbital moment
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
- if (.not. set_cheby_nosoc) then
+ if (.not. decouple_spins_cheby) then
do iorb = 1, 3
call rhooutnew(nsra, lmax, gmatll(1,1,ie), ek, lmpotd, cone, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, rll(:,:,:,ith), & ! SLL(:,:,:,ith), ! commented out since sll is not used in rhooutnew
ull(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), cden(:,:,:,ith), cdenlm(:,:,:,ith), cdenns(:,:,ith), r2orbc(:,:,:,ith), iorb, gflle_part(:,:,ith), rpan_intervall, ipan_intervall, nspin)
@@ -745,7 +745,7 @@ contains
muorb(lmaxd1+1, 1:3) = muorb(lmaxd1+1, 1:3) + muorb(lm1, 1:3)
end do
end do ! IORB
- end if ! .not. set_cheby_nosoc
+ end if ! .not. decouple_spins_cheby
end do ! IE loop
#ifdef CPP_OMP
@@ -1029,9 +1029,9 @@ contains
! MdSD: Should this also be corrected if the angles change?
den_out(0:lmaxd1, 1:ielast, 1:nspin/(nspin-korbit)) = den(0:lmaxd1, 1:ielast, 1, 1:nspin/(nspin-korbit))
! calculate new THETA and PHI for non-colinear
- ! if (.not. fix_nonco_angles .and. .not.set_cheby_nosoc) then
+ ! if (.not. fix_nonco_angles .and. .not.decouple_spins_cheby) then
! MdSD: now the new directions are always calculated, which can be useful for information purposes
- if (.not.set_cheby_nosoc) then
+ if (.not.decouple_spins_cheby) then
rho2ns_temp(1, 1) = rho2int(1)
rho2ns_temp(2, 2) = rho2int(2)
rho2ns_temp(1, 2) = rho2int(3)
@@ -1052,12 +1052,12 @@ contains
totxymoment = sqrt(moment(1)**2+moment(2)**2)
! MdSD: theta not 0 or pi
- if (abs(totxymoment)>1d-05) then
+ if (abs(totxymoment)>1e-05_dp) then
thetanew = acos(moment(3)/totmoment)
phinew = atan2(moment(2), moment(1))
! MdSD: theta is 0 or pi
else
- if (moment(3) < 0.0_dp) then
+ if (moment(3) < 0.0_dp .and. abs(moment(3)) > 1e-14_dp) then
thetanew = pi
else
thetanew = 0.0_dp
@@ -1066,8 +1066,8 @@ contains
end if
if (t_inc%i_write>0) then
- write (1337, *) 'moment', myrank, moment(1), moment(2), moment(3)
- write (1337, *) thetanew/(2.0_dp*pi)*360.0_dp, phinew/(2.0_dp*pi)*360.0_dp
+ write (1337, '(A,i5,3es16.7)') 'moment', myrank, moment(1), moment(2), moment(3)
+ write (1337, '(2es16.7)') thetanew/(2.0_dp*pi)*360.0_dp, phinew/(2.0_dp*pi)*360.0_dp
end if
! only on master different from zero:
angles_new(1) = thetanew
diff --git a/source/KKRhost/rinput13.F90 b/source/KKRhost/rinput13.F90
index f1476d0fa37a6911375ed718b69c05d6553d20f4..e9a1c912cf62d41b76209b9d801a8b3ff4633ee2 100644
--- a/source/KKRhost/rinput13.F90
+++ b/source/KKRhost/rinput13.F90
@@ -40,11 +40,11 @@ contains
qmtet, qmphi, kreadldau, lopt, ueff, jeff, erefldau, invmod, verbosity, MPI_scheme, special_straight_mixing)
use mod_profiling, only: memocc
- use mod_runoptions, only: read_runoptions, calc_DOS_Efermi, calc_GF_Efermi, calc_exchange_couplings, &
+ use mod_runoptions, only: read_runoptions, print_runoptions, calc_DOS_Efermi, calc_GF_Efermi, calc_exchange_couplings, &
dirac_scale_SpeefOfLight, disable_charge_neutrality, disable_print_serialnumber, modify_soc_Dirac, relax_SpinAngle_Dirac, search_Efermi, &
set_kmesh_large, stop_1b, stop_1c, use_BdG, use_Chebychev_solver, use_cond_LB, use_decimation, use_lloyd, use_qdos, &
use_rigid_Efermi, use_semicore, use_virtual_atoms, write_green_host, write_green_imp, write_kkrimp_input, &
- write_pkkr_input, write_pkkr_operators, use_ldau, set_cheby_nospeedup, set_cheby_nosoc, write_tb_coupling
+ write_pkkr_input, write_pkkr_operators, use_ldau, set_cheby_nospeedup, decouple_spins_cheby, write_tb_coupling, set_cheby_nosoc
use mod_constants, only: cvlight, ryd
use mod_wunfiles, only: t_params
use memoryhandling, only: allocate_semi_inf_host, allocate_magnetization, allocate_cell, allocate_cpa, allocate_soc, allocate_ldau
@@ -313,6 +313,8 @@ contains
write (1337, *) ' <<< Reading in new style of run-options. >>>'
if (oldstyle) write (1337, *) ' WARNING: this may overwrite old-style run-options'
call read_runoptions()
+ ! write all runoptions
+ call print_runoptions(1337)! write to output.0.txt
@@ -884,9 +886,9 @@ contains
if (use_Chebychev_solver) korbit = 1
- if (set_cheby_nosoc) then
- write (*, '(A)') 'Warning: detected test option <set_cheby_nosoc>: use spin-decoupled radial equations with new solver'
- write (1337, *) 'Warning: detected test option <set_cheby_nosoc>: reset KORBIT to zero but use NEWSOSOL for spin-decoupled matrices with explicit spin-loop'
+ if (decouple_spins_cheby) then
+ write (*, '(A)') 'Warning: detected test option <decouple_spins_cheby>: use spin-decoupled radial equations with new solver'
+ write (1337, *) 'Warning: detected test option <decouple_spins_cheby>: reset KORBIT to zero but use NEWSOSOL for spin-decoupled matrices with explicit spin-loop'
korbit = 0
end if
@@ -1165,7 +1167,7 @@ contains
! End of allocation of SOC arrays
!--------------------------------------------------------------------------------
if (use_Chebychev_solver) then ! Spin-orbit
- if (use_Chebychev_solver .and. (nspin/=2) .and. .not.set_cheby_nosoc) stop ' set NSPIN = 2 for SOC solver in inputcard'
+ if (use_Chebychev_solver .and. (nspin/=2) .and. .not.decouple_spins_cheby) stop ' set NSPIN = 2 for SOC solver in inputcard'
npan_log = 30
npan_eq = 30
ncheb = 10
@@ -1193,7 +1195,7 @@ contains
end if
call ioinput('<SOCSCL> ', uio, 1, 7, ier)
- if (ier==0) then
+ if (ier==0 .and. .not.(set_cheby_nosoc .or. decouple_spins_cheby)) then
write (111, '(A10)') '<SOCSCL> '
do i = 1, natyp
call ioinput('<SOCSCL> ', uio, i, 7, ier)
@@ -1207,6 +1209,10 @@ contains
! !Bernd - old way
! write(111,FMT='(A10,50E10.2)') '<SOCSCL>= ',(SOCSCALE(I1),I1=1,NATYP)
! !Bernd - old way
+ elseif (set_cheby_nosoc .or. decouple_spins_cheby) then
+ write(*,*) 'Skipped reading <SOCSCL> because <set_cheby_nosoc>= T or <decouple_spins_cheby>= T. Automatically use <SOCSCL>=0.'
+ socscale(:) = 0.0_dp
+ write (111, fmt='(A18,50E10.2)') '<SOCSCL>= ', (socscale(i1), i1=1, natyp)
else
write (111, fmt='(A18,50E10.2)') 'Default <SOCSCL>= ', (socscale(i1), i1=1, natyp)
end if
@@ -1527,6 +1533,15 @@ contains
intervz = 1
end if
+ call ioinput('<set_kmesh_large>', uio, 1, 7, ier)
+ if (ier==0) then
+ read (unit=uio, fmt=*, iostat=ier) set_kmesh_large
+ if (ier/=0) stop 'Error reading `set_kmesh_large`: check your inputcard'
+ write (111, fmt='(A18,A2)') '<set_kmesh_large>=', set_kmesh_large
+ else
+ write (111, fmt='(A26,A2)') 'Default <set_kmesh_large>=', set_kmesh_large
+ end if
+
! Energy contour
npol = 7
call ioinput('NPOL ', uio, 1, 7, ier)
@@ -1904,6 +1919,8 @@ contains
if (calc_exchange_couplings) then
nsteps = 1
write (1337, *) 'RUNOPT XCPL used, setting NSTEPS to 1'
+ set_kmesh_large = .true.
+ write (1337, *) 'RUNOPT XCPL used, enabling set_kmesh_large'
end if
if (write_kkrimp_input) then
nsteps = 1
@@ -1992,7 +2009,7 @@ contains
end if
! for broyden spin mixing of noncollinear directions
- ! activated with the <use_boyden_spinmix> run option
+ ! only used with the <use_broyden_spinmix> run option
call ioinput('SPINMIXALPHA ', uio, 1, 7, ier)
if (ier==0) then
read (unit=uio, fmt=*, iostat=ier) mixfac_broydenspin
diff --git a/source/KKRhost/startb1.f90 b/source/KKRhost/startb1.f90
index 1f125fbb7ec8be5c89375e4634d16acc21204737..6fb2699c4e0cc4d7f31a887a93fcb972ecf1fde9 100644
--- a/source/KKRhost/startb1.f90
+++ b/source/KKRhost/startb1.f90
@@ -496,7 +496,7 @@ contains
do j = 1, irmin(ih)
vm2z(j, i) = vm2z(j, i) + vconst
end do
- else if (abs(vconst)>eps) then
+ else if (abs(vconst)>eps .and. ivshift==0) then
write (1337, *) 'shifting potential by VCONST=', vconst
do j = 1, nr
vm2z(j, i) = vm2z(j, i) + vconst
diff --git a/source/KKRhost/testdim.f90 b/source/KKRhost/testdim.f90
index b24fd870477b3340f87526c7b22e128be9bbd467..0d6082c6b72b94f50dde60a57bea80aa3309677a 100644
--- a/source/KKRhost/testdim.f90
+++ b/source/KKRhost/testdim.f90
@@ -31,7 +31,7 @@ contains
subroutine testdim(nspin,naez,nemb,natyp,ins,insref,nref,irns,nlayer,krel,nspind, &
nprincd,knosph,irnsd,korbit,invmod)
- use :: mod_runoptions, only: calc_complex_bandstructure, use_Chebychev_solver, use_cont, use_virtual_atoms, set_cheby_nosoc
+ use :: mod_runoptions, only: calc_complex_bandstructure, use_Chebychev_solver, use_cont, use_virtual_atoms, decouple_spins_cheby
implicit none
integer, intent (in) :: ins !! 0 (MT), 1(ASA), 2(Full Potential)
@@ -103,7 +103,7 @@ contains
end if
if (use_Chebychev_solver .and. korbit==0) then
- if (set_cheby_nosoc) then
+ if (decouple_spins_cheby) then
write (6, *) 'Using NEWSOSOL for decoupled spin channels.'
else
write (6, *) 'Using option NEWSOSOL, change KORBIT in the inputcard from', korbit, 'to 1'
diff --git a/source/KKRhost/tmat_newsolver.F90 b/source/KKRhost/tmat_newsolver.F90
index 1e293bd459617db08d7db2a0d0b0ca00f1662762..3b266c8b95feb74383458ab65287a7914a1efdf4 100644
--- a/source/KKRhost/tmat_newsolver.F90
+++ b/source/KKRhost/tmat_newsolver.F90
@@ -45,7 +45,7 @@ contains
#endif
use :: mod_datatypes, only: dp
use :: mod_runoptions, only: calc_exchange_couplings, disable_tmat_sratrick, formatted_file, stop_1b, &
- write_BdG_tests, write_pkkr_operators, write_rhoq_input, set_cheby_nospeedup, set_cheby_nosoc, calc_wronskian
+ write_BdG_tests, write_pkkr_operators, write_rhoq_input, set_cheby_nospeedup, decouple_spins_cheby, calc_wronskian
use :: mod_constants, only: czero, cone, cvlight
use :: global_variables, only: ntotd, ncleb, nrmaxd, mmaxd, nspind, nspotd, iemxd, lmmaxd, korbit
use :: mod_wunfiles, only: t_params
@@ -190,7 +190,7 @@ contains
vnspll0, vnspll1, hlk, jlk, hlk2, jlk2, tmatsph, ull, rll, sll, rllleft, sllleft)
vins(1:irmdnew, 1:lmpot, 1) = vinsnew(1:irmdnew, 1:lmpot, ipot)
- if (.not.set_cheby_nosoc) vins(1:irmdnew, 1:lmpot, nspin) = vinsnew(1:irmdnew, 1:lmpot, ipot+nspin-1)
+ if (.not.decouple_spins_cheby) vins(1:irmdnew, 1:lmpot, nspin) = vinsnew(1:irmdnew, 1:lmpot, ipot+nspin-1)
KBdG = 0
#ifdef CPP_BdG
@@ -345,7 +345,7 @@ contains
!$omp end critical
#endif
- if ( .not. set_cheby_nosoc) then
+ if ( .not. decouple_spins_cheby) then
! Contruct the spin-orbit coupling hamiltonian and add to potential
call spinorbit_ham(lmax, lmmax0d, vins, rnew, eryd, zat, cvlight, socscale, nspin, lmpot, theta, phi, ipan_intervall, rpan_intervall, npan_tot, ncheb, irmdnew, nrmaxd, &
vnspll0(:,:,:), vnspll1(:,:,:,ith), '1')
@@ -411,7 +411,7 @@ contains
hlk2(:, :, ith) = czero
jlk2(:, :, ith) = czero
gmatprefactor = czero
- if (set_cheby_nosoc) then
+ if (decouple_spins_cheby) then
use_fullgmat = 0
else
use_fullgmat = 1
diff --git a/source/KKRhost/writekkrflex.f90 b/source/KKRhost/writekkrflex.f90
index 162890916a962efbb0bc4ad34a6384a049de8b4a..e9eb3c352729c564e6a3fdeb5e5c2f8ef0c0068e 100644
--- a/source/KKRhost/writekkrflex.f90
+++ b/source/KKRhost/writekkrflex.f90
@@ -84,7 +84,6 @@ contains
end if
! read in non-collinear angles
-! call read_angles(t_params, natyp, theta, phi)
theta(1:natyp) = t_params%theta(1:natyp)
phi(1:natyp) = t_params%phi(1:natyp)
diff --git a/source/KKRhost/wunfiles.F90 b/source/KKRhost/wunfiles.F90
index f9b99b9632e1171763734f2da5a607a7c709c181..13e58ac6b1e50cd99560d29ad835cb56641e9433 100644
--- a/source/KKRhost/wunfiles.F90
+++ b/source/KKRhost/wunfiles.F90
@@ -366,7 +366,7 @@ contains
use :: mod_runoptions, only: impurity_operator_only, relax_SpinAngle_Dirac, use_Chebychev_solver, use_qdos, &
write_cpa_projection_file, write_deci_tmat, write_gmat_file, write_green_host, write_green_imp, write_gref_file, &
write_kkrimp_input, write_lloyd_cdos_file, write_lloyd_dgref_file, write_lloyd_dtmat_file, write_lloyd_file, &
- write_lloyd_g0tr_file, write_lloyd_tralpha_file, write_pkkr_input, write_pkkr_operators, write_tmat_file, set_cheby_nosoc
+ write_lloyd_g0tr_file, write_lloyd_tralpha_file, write_pkkr_input, write_pkkr_operators, write_tmat_file, decouple_spins_cheby
implicit none
! ..
@@ -691,7 +691,7 @@ contains
t_inc%naclsmax = naclsmax
t_inc%nshell0 = nshell(0)
if (use_Chebychev_solver) t_inc%newsosol = .true.
- if (set_cheby_nosoc) t_inc%nosoc = .true.
+ if (decouple_spins_cheby) t_inc%nosoc = .true.
if (write_deci_tmat) t_inc%deci_out = .true.
!--------------------------------------------------------------------------------
! t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc
diff --git a/source/KKRimp/kkrflex.F90 b/source/KKRimp/kkrflex.F90
index a33206109159a8d0e2e88a01c612a911a360c20f..29225bbac2f698a8facd6f49897606be6c6cc9ed 100644
--- a/source/KKRimp/kkrflex.F90
+++ b/source/KKRimp/kkrflex.F90
@@ -79,6 +79,9 @@ program kkrflex
use mod_mathtools
use mod_version_info
+#ifdef CPP_PATCH_INTEL
+ use mod_patch_intel, only: patch_intel
+#endif
implicit none
!***********************************
@@ -213,6 +216,14 @@ mpi_size=1
! find serial number that is printed to files
call construct_serialnr()
+
+#ifdef CPP_PATCH_INTEL
+ ! this makes the MKL think it works on intel hardware even if it runs on AMD
+ ! seems to give better performance than unpatched MKL or BLIS+LIBFLAME
+ call patch_intel()
+#endif
+
+
! **********************************************************
! open the log (and timing) file for each processor
! the log file is called out_log.xxx.txt where xxx is
@@ -265,7 +276,7 @@ mythread = omp_get_thread_num()
if (myrank==0 .and. mythread==0) then
nthreads = omp_get_num_threads()
write (*, '(/79("*")//1X,A,I5//79("*")/)') 'Number of OpenMP threads used:', nthreads
- if(t_inc%i_write) write (1337, '(/79("*")//1X,A,I5//79("*")/)') 'Number of OpenMP threads used:', nthreads
+ if(t_inc%i_write>0) write (1337, '(/79("*")//1X,A,I5//79("*")/)') 'Number of OpenMP threads used:', nthreads
end if
!$omp end parallel
#endif
diff --git "a/source/KKRsusc/SOURCE/rhoval_new.f90\\" "b/source/KKRsusc/SOURCE/rhoval_new.f90\\"
deleted file mode 100755
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000
diff --git a/source/PKKprime/mod_calconfs.F90 b/source/PKKprime/mod_calconfs.F90
index e8cf9b9247702e6d895a8c086e08b3a71a9d7e53..5f311ae0e489f41a75f714cd41259e070bb673ff 100644
--- a/source/PKKprime/mod_calconfs.F90
+++ b/source/PKKprime/mod_calconfs.F90
@@ -1288,13 +1288,28 @@ contains
if(cfg%lspin==1 .or. force_spin) then
call IoInput('LSPINATOM ',uio,1,7,ierr)
- read(unit=uio,fmt=*) cfg%lspinperatom
+ if(ierr==0) then
+ read(unit=uio,fmt=*) cfg%lspinperatom
+ else ! ensures compatibility of old format input files
+ write(*,*) "Warning : LSPINATOM set to 0 by default !"
+ cfg%lspinperatom=0
+ end if!ierr==0
call IoInput('LTORQ ',uio,1,7,ierr)
- read(unit=uio,fmt=*) cfg%ltorq
+ if(ierr==0) then
+ read(unit=uio,fmt=*) cfg%ltorq
+ else ! ensures compatibility of old format input files
+ write(*,*) "Warning : LTORQ set to 0 by default !"
+ cfg%ltorq=0
+ end if!ierr==0
call IoInput('LTORQATOM ',uio,1,7,ierr)
- read(unit=uio,fmt=*) cfg%ltorqperatom
+ if(ierr==0) then
+ read(unit=uio,fmt=*) cfg%ltorqperatom
+ else ! ensures compatibility of old format input files
+ write(*,*) "Warning : LTORQATOM set to 0 by default !"
+ cfg%ltorqperatom=0
+ end if!ierr==0
call IoInput('LSPINFLUX ',uio,1,7,ierr)
if(ierr==0) then
@@ -1313,7 +1328,12 @@ contains
end if!ierr==0
call IoInput('SIMPSON ',uio,1,7,ierr)
- read(unit=uio,fmt=*) cfg%simpson
+ if(ierr==0) then
+ read(unit=uio,fmt=*) cfg%simpson
+ else ! ensures compatibility of old format input files
+ write(*,*) "Warning : SIMPSON set to F by default !"
+ cfg%simpson = .false.
+ end if!ierr==0
call IoInput('LSAVEEIGV ',uio,1,7,ierr)
read(unit=uio,fmt=*) inum
@@ -1324,7 +1344,12 @@ contains
end if
call IoInput('LRASHBA ',uio,1,7,ierr)
- read(unit=uio,fmt=*) cfg%lrashba
+ if(ierr==0) then
+ read(unit=uio,fmt=*) cfg%lrashba
+ else ! ensures compatibility of old format input files
+ write(*,*) "Warning : LRASHBA set to F by default !"
+ cfg%lrashba = 0
+ end if!ierr==0
if(cfg%lrashba==1)then
call IoInput('ILAYER ',uio,1,7,ierr)
read(unit=uio,fmt=*) cfg%ilayer
diff --git a/source/PKKprime/mod_fermisurf.F90 b/source/PKKprime/mod_fermisurf.F90
index a5607af7a39dd1304d3212e2dbb5786867dddde2..8450ca392afc9c57c3a4d70ca9c0923eff320f81 100644
--- a/source/PKKprime/mod_fermisurf.F90
+++ b/source/PKKprime/mod_fermisurf.F90
@@ -24,6 +24,9 @@ contains
use mod_fermisurf_3D, only: find_fermisurface_3D
use mod_fermisurf_2D, only: find_fermisurface_2D
use mod_fermisurf_basic, only: save_kpointsfile_int
+#ifdef CPP_TIMING
+ use mod_timing, only: timing_start, timing_stop
+#endif
implicit none
@@ -44,12 +47,21 @@ contains
+#ifdef CPP_TIMING
+ call timing_start(' prepare FS calculation')
+#endif
call read_fscfg(lfsurf, nCub3, nFSiter, nROOTiter, nstepsconnect, nCut_iter, roottype, rooteps, lrefine, nrefinenew)
if(lfsurf/=1) return
!initialize symmetries
call set_symmetries(inc, lattice, symmetries)
+#ifdef CPP_TIMING
+ call timing_stop(' prepare FS calculation')
+#endif
+#ifdef CPP_TIMING
+ call timing_start(' calculate FS')
+#endif
select case (inc%nBZdim)
case(2); call find_fermisurface_2D( inc, lattice, cluster, tgmatrx, symmetries, nCub3, nFSiter, nROOTiter, nstepsconnect, &
& nCut_iter, roottype, rooteps, lrefine, nrefinenew, nkpts_int, kpoints_int, areas_int )
@@ -57,6 +69,9 @@ contains
& nCut_iter, roottype, rooteps, lrefine, nrefinenew, nkpts_int, kpoints_int, areas_int )
case default; stop 'dimens must be 2 or 3'
end select
+#ifdef CPP_TIMING
+ call timing_stop(' calculate FS')
+#endif
! save the integration k-points and areas to a file
diff --git a/source/PKKprime/mod_fermisurf_3D.F90 b/source/PKKprime/mod_fermisurf_3D.F90
index 2f6f22e3063c80e4613c03f751c360becd64ee40..d960576b08111054b50d32882d90fb04245590c1 100644
--- a/source/PKKprime/mod_fermisurf_3D.F90
+++ b/source/PKKprime/mod_fermisurf_3D.F90
@@ -29,6 +29,9 @@ contains
use mod_ioformat, only: filename_cubesinfo, ext_formatted, fmt_fn_ext
use mod_iohelp, only: file_present
use mod_fermisurf_basic, only: get_cubesinfo_filename, read_cubesfile, save_cubesfile, mark_cubes_FScross, find_kpoints_irredset, save_kpointsfile_vis
+#ifdef CPP_TIMING
+ use mod_timing, only: timing_start, timing_stop
+#endif
implicit none
type(inc_type), intent(in) :: inc
@@ -59,6 +62,9 @@ contains
character(len=256) :: filename, filetest
logical :: l_cubesfile, l_exist
+#ifdef CPP_TIMING
+ call timing_start(' FS 3D - get cubes')
+#endif
call get_IBZwedge_faces(lattice%recbv, symmetries%nsym_used, symmetries%rotmat, symmetries%isym_used, nfaces, nvec, dscal, bounds)
@@ -134,12 +140,18 @@ contains
end do!icube
end if!iterstart==1
+#ifdef CPP_TIMING
+ call timing_stop(' FS 3D - get cubes')
+#endif
!======
!= scan the cubes for intersections
!======
do iter=iterstart,nFSiter
+#ifdef CPP_TIMING
+ call timing_start(' FS 3D - FS iter - mark cubes in IBZ')
+#endif
!=== mark the cubes that lie (at least with one corner) within the first BZ ===!
call mark_cubes_in_IBZ(nCub3, nfaces, nvec, dscal, bounds, nmarked, imarked)
if(myrank==master) then
@@ -148,7 +160,13 @@ contains
write(*,'("***** Iteration ",I0," *****")') iter
write(*,'(2X,2(A,I0),(A,F5.1,A))') 'Cubes found within the IBZ: ', nmarked, ' of ', ntotal, ' (= ', real(nmarked*100)/ntotal,' %)'
end if!myrank==master
+#ifdef CPP_TIMING
+ call timing_stop(' FS 3D - FS iter - mark cubes in IBZ')
+#endif
+#ifdef CPP_TIMING
+ call timing_start(' FS 3D - FS iter - find FS crossings')
+#endif
!========= mark the cubes that cross the Fermi surface =========!
!=== (only searching across the four diagonals of the cubes) ===!
ntotal = nmarked
@@ -161,7 +179,13 @@ contains
write(*,'(2X,2(A,I0),(A,F5.1,A))') 'Cubes found intersecting with FS: ', nmarked, ' of ', ntotal, ' (= ', real(nmarked*100)/ntotal,' %)'
call save_cubesfile(nCub3, nmarked, imarked, lintermediate=.true.)
end if!myrank==master
+#ifdef CPP_TIMING
+ call timing_stop(' FS 3D - FS iter - find FS crossings')
+#endif
+#ifdef CPP_TIMING
+ call timing_start(' FS 3D - FS iter - divide cubes')
+#endif
!=== cut the remaining cubes into smaller pieces and update the indices ===!
! write(1000+myrank,*) iter, nCut_iter(iter)
call cut_and_update_cubes(nCut_iter(iter), nCub3, nmarked, imarked)
@@ -170,6 +194,9 @@ contains
write(filename,'("cubes_iter=",I0,"_step=",I0,"_",(A),".vtp")') iter, 3, 'cut'
call cubes2VTK(filename, nCub3, nmarked, imarked, bounds)
end if!myrank==master
+#ifdef CPP_TIMING
+ call timing_stop(' FS 3D - FS iter - divide cubes')
+#endif
end do!iter
@@ -238,6 +265,10 @@ contains
! dtmp=dtmp+datan(ii*0.1d0)/ii
! end do!ii
+#ifdef CPP_TIMING
+ call timing_start(' FS 3D - find FS intersections')
+#endif
+
! write(*,*) 'before sub find_intesection_triangles, myrank=',myrank
call find_intesection_triangles( inc, lattice, cluster, tgmatrx, symmetries, &
& nCub3, bounds, nmarked, imarked, &
@@ -248,6 +279,9 @@ contains
call find_kpoints_irredset( bounds, nkpts_vis, kpoints_vis, nkpts_irr, kpt2irr, irr2kpt)
+#ifdef CPP_TIMING
+ call timing_stop(' FS 3D - find FS intersections')
+#endif
!save the visualization k-points to a file
if(myrank==master) call save_kpointsfile_vis(nkpts_vis, nkpts_irr, kpoints_vis, symmetries%nsym_used, symmetries%isym_used, kpt2irr, irr2kpt, vis2int)
@@ -277,6 +311,9 @@ contains
use mod_fermisurf_basic, only: roots_along_edge, compare_two_eigv_in_substeps, ROOT_IMAG, ROOT_REAL, generate_cubevertices
#ifdef CPP_MPI
use mpi
+#endif
+#ifdef CPP_TIMING
+ use mod_timing, only: timing_start, timing_stop
#endif
implicit none
@@ -407,6 +444,10 @@ contains
!update statusbar
if(mod(icub,printstep)==0 .and. myrank==master) write(*,FMT=200)
+#ifdef CPP_TIMING
+ if (icub==1) call timing_start(' FS 3D - find FS intersections - time1')
+ if (icub==1) call timing_start(' FS 3D - find FS intersections - time10')
+#endif
! write(iofile,'(A,I0)') 'starting cube ', imarked(icub+ioff)
@@ -433,6 +474,11 @@ contains
& eigwends(:,:,iedge) )
end do!iedge
+#ifdef CPP_TIMING
+ if (icub==1) call timing_stop(' FS 3D - find FS intersections - time1')
+ if (icub==10) call timing_stop(' FS 3D - find FS intersections - time10')
+#endif
+
#ifdef CPP_DEBUG
write(iofile,'(2X,"#roots found on the edges:")')
do iedge=1,19
diff --git a/source/PKKprime/mod_routines.F90 b/source/PKKprime/mod_routines.F90
index 0521c21efbd1e82da12a39ba80a23431493f7c37..3f67991c190b31b9130b73e140c06d56a7707f1d 100644
--- a/source/PKKprime/mod_routines.F90
+++ b/source/PKKprime/mod_routines.F90
@@ -28,6 +28,10 @@ contains
#ifdef CPP_MPI
use mpi
#endif
+#ifdef CPP_TIMING
+ use mod_timing, only: timing_init, timing_start, timing_stop
+ use mod_types, only: t_inc ! needed to set i_time=0 for all but the master rank
+#endif
implicit none
@@ -46,13 +50,23 @@ contains
#endif
call mympi_init()
+#ifdef CPP_TIMING
+ if (myrank/=master) t_inc%i_time = 0 ! diable writeing of the timing file for all but the master rank
+ call timing_init(myrank, disable_serial_number=.true.)
+#endif
+
!Read in TBKKR-data
+#ifdef CPP_TIMING
+ call timing_start('Read TBkkr-data')
+#endif
call read_inc(inc)
-
call read_TBkkrdata(inc, lattice, cluster, tgmatrx)
!Perform tests
if(myrank==master) call testpath(inc, lattice, cluster, tgmatrx)
+#ifdef CPP_TIMING
+ call timing_stop('Read TBkkr-data')
+#endif
!Calculate the Fermi Surface
call fermisurface(inc, lattice, cluster, tgmatrx, nkpts, kpoints, areas)
diff --git a/source/PKKprime/mod_scattering.F90 b/source/PKKprime/mod_scattering.F90
index 2ff1357b5d81cd82e14ee20668e9e2f8b784e2d5..451f6a3c8d4cae69c497e206916cd5a52b1339f4 100644
--- a/source/PKKprime/mod_scattering.F90
+++ b/source/PKKprime/mod_scattering.F90
@@ -102,7 +102,7 @@ contains
use mod_mympi, only: myrank, nranks, master
use mod_mathtools, only: pi
#ifdef CPP_TIMING
- use mod_timing, only: timing_init, timing_start, timing_stop
+ use mod_timing, only: timing_start, timing_stop
#endif
use mpi
implicit none
@@ -167,7 +167,6 @@ contains
BZVol = getBZvolume(lattice%recbv)
#ifdef CPP_TIMING
- call timing_init(myrank, disable_serial_number=.true.)
call timing_start('Read in of data')
#endif
diff --git a/source/common/findgroup.f90 b/source/common/findgroup.f90
index bf4e476e855b12d2bf744a90656a5f10d0419d28..86a1bddd7f4b0cfb7fab713ee76400140777d688 100644
--- a/source/common/findgroup.f90
+++ b/source/common/findgroup.f90
@@ -274,11 +274,16 @@ contains
real (kind=dp) :: bravais1(3,3),tol
integer :: i,j,isym,nsym,i0,ia
character(len=10) :: charstr(64)
- logical :: llatbas,lbulk
+ logical :: llatbas, lbulk
+ logical, save :: writesymfile = .true.
tol=1e-5
! -------------------------------------------------------------
nsym = 0
- call pointgrp(rotmat,rotname)
+
+ if (myrank/=master) writesymfile = .false. ! write only once on master rank
+ call pointgrp(rotmat,rotname, writesymfile)
+ if (myrank==master) writesymfile = .false. ! suppresses further sym.out creation
+
do i=1,3
do j=1,3
bravais1(j,i) = bravais(j,i)
diff --git a/source/common/ioinput.f90 b/source/common/ioinput.f90
index 911c1d56ddea4b1a77597ea7f2610b8aae3fd4bf..9c535660db650dec1f58ed1c98cb3d82f7cec62e 100644
--- a/source/common/ioinput.f90
+++ b/source/common/ioinput.f90
@@ -153,7 +153,7 @@ contains
integer, intent(in) :: ifile
integer, parameter :: maxcol = 2048
- integer :: ierror, ios, nlinetmp, ncoltmp, iline
+ integer :: ierror, ios, nlinetmp, ncoltmp, iline, ipos
character(len=maxcol) :: line
character(len=:), allocatable :: linetmp
@@ -195,6 +195,17 @@ contains
rewind (ifile)
do iline = 1, nlines
read (ifile, fmt='(A)') linetmp
+
+ ! now remove comments which follow the '#' sign
+ ! to do this we overwrite linetmp starting from the '#' sign with spaces
+ ipos = index(linetmp, '#')
+ if (ipos>0) then
+ write(1337,'(A)') 'WARNING: Found "#" in inputcard and change line for reading'
+ write(1337,'(2A)') 'Original line:', linetmp
+ linetmp(ipos:) = ' '
+ write(1337,'(2A)') 'Changed to:', linetmp
+ end if
+
call capitalize_escaped_keywords(linetmp, linetxt(iline), ierror)
if (ierror==1) then
write(1337,'(A,I5,A)') 'Warning capitalizing line ', iline, ' of inputcard.'
@@ -204,16 +215,18 @@ contains
write(*, '(A,I5,A)') 'Error capitalizing line ', iline, ' of inputcard.'
stop
end if
- end do
+
+ end do ! iline
!--------------------------------------------------------------------------------
! close inputcard and finish up
!--------------------------------------------------------------------------------
close (ifile)
inputcard_is_read = .true.
- end if
+
+ end if ! .not.inputcard_is_read
- end subroutine
+ end subroutine read_inputcard
!-------------------------------------------------------------------------------
!> Summary: Capitalize all escaped keywords in a string
diff --git a/source/common/patch_intel.c b/source/common/patch_intel.c
new file mode 100644
index 0000000000000000000000000000000000000000..bc7d055ade9a2dcb2100130b7966a1b30bf10719
--- /dev/null
+++ b/source/common/patch_intel.c
@@ -0,0 +1,196 @@
+/* Code from Agner Fog to improve performance of INTEL compiler/libraries on AMD */
+
+
+
+/*********************** intel_cpu_feature_patch.c **************************
+* Author: Agner Fog
+* Date created: 2014-07-30
+* Last modified: 2019-12-29
+* Source URL: https://www.agner.org/optimize/intel_dispatch_patch.zip
+* Language: C or C++
+*
+* Description:
+* Patch for Intel compiler version 13.0 and later, including the general
+* libraries, LIBM and SVML, but not MKL and VML.
+*
+* Example of how to patch Intel's CPU feature dispatcher in order to improve
+* compatibility of generated code with non-Intel processors.
+* In Windows: Use the static link libraries (*.lib), not the dynamic link
+* librarise (*.DLL).
+* In Linux and Mac: use static linking (*.a) or dynamic linking (*.so).
+*
+* Include this code in your C or C++ program and call intel_cpu_patch();
+* before any call to the library functions.
+*
+* Copyright (c) 2014-2019. BSD License 2.0
+******************************************************************************/
+#include <stdint.h>
+
+#ifdef __cplusplus // use C-style linking
+extern "C" {
+#endif
+
+// link to Intel libraries
+extern int64_t __intel_cpu_feature_indicator; // CPU feature bits
+extern int64_t __intel_cpu_feature_indicator_x; // CPU feature bits
+void __intel_cpu_features_init(); // unfair dispatcher: checks CPU features for Intel CPU's only
+void __intel_cpu_features_init_x(); // fair dispatcher: checks CPU features without discriminating by CPU brand
+
+#ifdef __cplusplus
+} // end of extern "C"
+#endif
+
+void intel_cpu_patch() {
+ // force a re-evaluation of the CPU features without discriminating by CPU brand
+ __intel_cpu_feature_indicator = 0;
+ __intel_cpu_feature_indicator_x = 0;
+ __intel_cpu_features_init_x();
+ __intel_cpu_feature_indicator = __intel_cpu_feature_indicator_x;
+}
+
+/*********************** intel_mkl_cpuid_patch.c **************************
+* Author: Agner Fog
+* Date created: 2019-12-29
+* Source URL: https://www.agner.org/optimize/intel_dispatch_patch.zip
+* Language: C or C++
+*
+* Description:
+* Patch for Intel Math Kernel Library (MKL) version 14.0 and later, except
+* the Vector Math Library (VML).
+*
+* Example of how to override Intel's CPU feature dispatcher in order to improve
+* compatibility of Intel function libraries with non-Intel processors.
+*
+* Include this code in your C or C++ program and make sure it is linked before
+* any Intel libraries. You may need to include intel_mkl_feature_patch.c as well.
+*
+* Copyright (c) 2019. BSD License 2.0
+******************************************************************************/
+//#include <stdint.h>
+#ifdef __cplusplus // use C-style linking
+extern "C" {
+#endif
+/*
+ // detect if Intel CPU
+ int mkl_serv_intel_cpu() {
+ return 1;
+ }
+
+ // detect if Intel CPU
+ int mkl_serv_intel_cpu_true() {
+ return 1;
+ }
+
+
+ int mkl_serv_cpuhaspnr_true() {
+ return 0;
+ }
+
+ int mkl_serv_cpuhaspnr() {
+ return 0;
+ }
+
+ int mkl_serv_cpuhasnhm() {
+ return 0;
+ }
+
+ int mkl_serv_cpuisbulldozer() {
+ return 0;
+ }
+
+ int mkl_serv_cpuiszen() {
+ return 1;
+ }
+
+ int mkl_serv_cpuisatomsse4_2() {
+ return 0;
+ }
+
+ int mkl_serv_cpuisatomssse3() {
+ return 0;
+ }
+
+ int mkl_serv_cpuisitbarcelona() {
+ return 0;
+ }
+
+ int mkl_serv_cpuisskl() {
+ return 0;
+ }
+
+ int mkl_serv_cpuisknm() {
+ return 0;
+ }
+
+ int mkl_serv_cpuisclx() {
+ return 0;
+ }
+
+ int mkl_serv_get_microarchitecture() {
+ // I don't know what this number means
+ return 33;
+ }
+ int mkl_serv_cpuisclx() {
+ return 1;
+ }
+ int mkl_serv_cpuiszen() {
+ return 1;
+ }
+*/
+ int mkl_serv_intel_cpu() {
+ return 1;
+ }
+
+ int mkl_serv_intel_cpu_true() {
+ return 1;
+ }
+
+#ifdef __cplusplus
+} // end of extern "C"
+#endif
+/*********************** intel_mkl_feature_patch.c **************************
+* Author: Agner Fog
+* Date created: 2014-07-30
+* Last modified: 2019-12-29
+* Source URL: https://www.agner.org/optimize/intel_dispatch_patch.zip
+* Language: C or C++
+*
+* Description:
+* Patch for Intel Math Kernel Library (MKL) version 14.0 and later, except
+* the Vector Math Library (VML).
+*
+* Example of how to patch Intel's CPU feature dispatcher in order to improve
+* compatibility of Intel function libraries with non-Intel processors.
+* In Windows: Use the static link libraries (*.lib), not the dynamic link
+* librarise (*.DLL).
+* In Linux and Mac: use static linking (*.a) or dynamic linking (*.so).
+*
+* Include this code in your C or C++ program and call intel_mkl_patch();
+* before any call to the MKL functions. You may need to include
+* intel_mkl_cpuid_patch.c as well.
+*
+* Copyright (c) 2014-2019. BSD License 2.0
+******************************************************************************/
+//#include <stdint.h>
+
+#ifdef __cplusplus // use C-style linking
+extern "C" {
+#endif
+
+// link to MKL libraries
+extern int64_t __intel_mkl_feature_indicator; // CPU feature bits
+extern int64_t __intel_mkl_feature_indicator_x; // CPU feature bits
+void __intel_mkl_features_init(); // unfair dispatcher: checks CPU features for Intel CPU's only
+void __intel_mkl_features_init_x(); // fair dispatcher: checks CPU features without discriminating by CPU brand
+
+#ifdef __cplusplus
+} // end of extern "C"
+#endif
+
+void intel_mkl_patch() {
+ // force a re-evaluation of the CPU features without discriminating by CPU brand
+ __intel_mkl_feature_indicator = 0;
+ __intel_mkl_feature_indicator_x = 0;
+ __intel_mkl_features_init_x();
+ __intel_mkl_feature_indicator = __intel_mkl_feature_indicator_x;
+}
diff --git a/source/common/patch_intel.f90 b/source/common/patch_intel.f90
new file mode 100644
index 0000000000000000000000000000000000000000..b31a152d42214dfa3a67304a41b18cb5fcc701d0
--- /dev/null
+++ b/source/common/patch_intel.f90
@@ -0,0 +1,43 @@
+
+!-----------------------------------------------------------------------------------------!
+! Copyright (c) 2020 Peter Grünberg Institut, Forschungszentrum Jülich, Germany !
+! This file is part of Jülich KKR code and available as free software under the conditions!
+! of the MIT license as expressed in the LICENSE.md file in more detail. !
+!-----------------------------------------------------------------------------------------!
+
+module mod_patch_intel
+
+ private
+ public :: patch_intel
+
+
+ !-------------------------------------------------------------------------------
+ !> Summary: interface to patch_intel.c which make mkl believe it works on a intel CPU
+ !> Author:
+ !> Category:
+ !> Deprecated: False
+ !> taken from fleur code, seems to give better performance on AMD hardware
+ !> than unpatched MKL or AMD's BLIS+FLAME libraries.
+ !-------------------------------------------------------------------------------
+contains
+
+ subroutine patch_intel()
+ !we try to patch the intel libraries to overwrite determination of 'INTEL' brand
+ !otherwise performance on AMD CPUs is bad.
+ INTERFACE
+ subroutine mkl_patch() BIND(C, name="intel_mkl_patch")
+ END subroutine
+ END INTERFACE
+ INTERFACE
+ subroutine cpu_patch() BIND(C, name="intel_cpu_patch")
+ END subroutine
+ END INTERFACE
+
+ print *,"INTEL PATCH applied"
+
+ call cpu_patch()
+ call mkl_patch()
+
+ end subroutine patch_intel
+
+end module mod_patch_intel
\ No newline at end of file
diff --git a/source/common/pointgrp.f90 b/source/common/pointgrp.f90
index 348bd5cc76695604e7d5f22d2e1b37a8d6cbfd59..1d43e15c5cd2991b957c1bfe9c7a812830befad1 100644
--- a/source/common/pointgrp.f90
+++ b/source/common/pointgrp.f90
@@ -24,10 +24,14 @@ contains
!> This subroutine defines the rotation matrices for all the 32 point groups and names them after
!> J.F. Cornwell (Group Theory??) second edition Appendix D, p 324-325
!-------------------------------------------------------------------------------
- subroutine pointgrp(rotmat, rotname)
+ subroutine pointgrp(rotmat, rotname, writesymfile)
implicit none
+ ! optional input, can trigger writeout of symmetry matrices to sym.out file
+ logical, optional :: writesymfile
+ integer, parameter :: iou=3514 ! file unit for sym.out file
+
! .. Output variables
real (kind=dp), dimension(64, 3, 3), intent(out) :: rotmat !! Rotation matrices
character (len=10), dimension(64), intent(out) :: rotname !! Name of the space group
@@ -243,6 +247,20 @@ contains
rotname(56+is) = 'I' // rotname(48+is)
end do
+ ! for FS code we should be able to write out the symmetries to a file
+ if (present(writesymfile)) then
+ if(writesymfile)then
+ open(unit=iou,file='sym.out',form='formatted',action='write')
+ write(iou,'(I0)') 64
+ do is=1,64
+ write(iou,'(A)') ROTNAME(is)
+ write(iou,'(3ES25.16)') ROTMAT(is,:,:)
+ end do
+ close(iou)
+ writesymfile = .false.
+ end if ! writesymfile
+ end if ! present(writesymfile)
+
! ccccccccccccccccccccccccccccccccccccccccccccccccc
end subroutine pointgrp
diff --git a/source/common/runoptions.F90 b/source/common/runoptions.F90
index bf0c430dd0f990db59608cb9dac221918f4bda65..536ad1e866a60a6816978fab17999b84cd2010c1 100644
--- a/source/common/runoptions.F90
+++ b/source/common/runoptions.F90
@@ -19,7 +19,8 @@ module mod_runoptions
logical :: calc_DOS_Efermi = .false. !!calculate DOS at Fermi energy only (former: 'DOS-EF')
logical :: calc_GF_Efermi = .false. !!calculation of cluster Green function at E Fermi (former: 'GF-EF')
logical :: set_cheby_nospeedup = .false. !!always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')
- logical :: set_cheby_nosoc = .false. !!decouple matrices in Chebychev solver neglecting SOC (former: 'NOSOC')
+ logical :: decouple_spins_cheby = .false. !!decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only
+ logical :: set_cheby_nosoc = .false. !!set SOC strength to 0 for all atoms (former: 'NOSOC')
logical :: use_cheby_quadprec = .false. !!use quadruple precision in Chebychev solver for irregular solution (former: 'quadprec')
logical :: calc_complex_bandstructure = .false. !!complex band structure (former: 'COMPLEX')
logical :: calc_exchange_couplings = .false. !!calculate magnetic exchange coupling parameters (former: 'XCPL')
@@ -112,8 +113,8 @@ module mod_runoptions
logical :: write_tmat_file = .false. !!write t-matix to file (former: 'tmatfile')
logical :: write_tb_coupling = .false. !!write couplings in tight-binging reference system to file `couplings.dat` (former: 'godfrin')
logical :: calc_wronskian = .false. !!calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)
- logical :: use_boyden_spinmix = .false. !! use broyden spin mixing for noncollinear angles
- logical :: write_angles_alliter= .false. !! use broyden spin mixing for noncollinear angles
+ logical :: use_broyden_spinmix = .false. !! use broyden spin mixing for noncollinear angles
+ logical :: write_angles_alliter= .false. !! write out noncollinear angles for all iterations
!some old run and test options have been removed:
! 'atptshft': replaced by presence or absence of IVSHIFT in inputcard
@@ -204,6 +205,7 @@ module mod_runoptions
call set_runoption(symmetrize_potential_madelung , '<symmetrize_potential_madelung>' , '<potsymm>' )
call set_runoption(use_cheby_quadprec , '<use_cheby_quadprec>' , '<quadprec>')
call set_runoption(set_cheby_nosoc , '<set_cheby_nosoc>' , '<NOSOC>' )
+ call set_runoption(decouple_spins_cheby , '<decouple_spins_cheby>')
call set_runoption(set_empty_system , '<set_empty_system>' , '<zeropot>' )
call set_runoption(write_tmat_file , '<write_tmat_file>' , '<tmatfile>')
call set_runoption(write_tb_coupling , '<write_tb_coupling>' , '<godfrin>' )
@@ -233,7 +235,7 @@ module mod_runoptions
call set_runoption(use_lloyd , '<use_lloyd>' , '<LLOYD>' )
call set_runoption(write_gmat_file , '<write_gmat_file>' , '<gmatfile>')
call set_runoption(calc_wronskian , '<calc_wronskian>' , '<wronskian>')
- call set_runoption(use_boyden_spinmix , '<use_boyden_spinmix>' , '<bryspinmix>')
+ call set_runoption(use_broyden_spinmix , '<use_broyden_spinmix>' , '<bryspinmix>')
call set_runoption(write_angles_alliter , '<write_angles_alliter>')
end subroutine read_runoptions
@@ -746,6 +748,7 @@ module mod_runoptions
call mpi_bcast(symmetrize_potential_madelung , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(use_cheby_quadprec , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(set_cheby_nosoc , 1, mpi_logical, master, mpi_comm_world, ierr)
+ call mpi_bcast(decouple_spins_cheby , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(set_empty_system , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(write_tmat_file , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(write_tb_coupling , 1, mpi_logical, master, mpi_comm_world, ierr)
@@ -775,10 +778,124 @@ module mod_runoptions
call mpi_bcast(use_lloyd , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(write_gmat_file , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(calc_wronskian , 1, mpi_logical, master, mpi_comm_world, ierr)
- call mpi_bcast(use_boyden_spinmix , 1, mpi_logical, master, mpi_comm_world, ierr)
+ call mpi_bcast(use_broyden_spinmix , 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(write_angles_alliter , 1, mpi_logical, master, mpi_comm_world, ierr)
end subroutine bcast_runoptions
#endif
+ !-------------------------------------------------------------------------------
+ !> Summary: Write out the runoptions to file with iounit unit
+ !> Author: Philipp Ruessmann
+ !> Category: KKRhost
+ !> Deprecated: False ! This needs to be set to True for deprecated subroutines
+ !>
+ !> needs to be updated if new runoptions are added!
+ !-------------------------------------------------------------------------------
+ subroutine print_runoptions(iounit)
+
+ implicit none
+ integer, intent(in) :: iounit !! unit for the writeout of the runoptions
+
+ write(iounit, '(A)') "# List of run options:"
+ write(iounit, '(A35,1x,1L,3x,A)') '<calc_GF_Efermi>=', calc_GF_Efermi, "calculation of cluster Green function at E Fermi (former: 'GF-EF')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<set_cheby_nospeedup>=', set_cheby_nospeedup, "always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<set_cheby_nosoc>=', set_cheby_nosoc, "set SOC strength to 0 for all atoms (former: 'NOSOC')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<decouple_spins_cheby>=', decouple_spins_cheby, "decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only"
+ write(iounit, '(A35,1x,1L,3x,A)') '<calc_complex_bandstructure>=', calc_complex_bandstructure, "complex band structure (former: 'COMPLEX')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<calc_exchange_couplings>=', calc_exchange_couplings, "calculate magnetic exchange coupling parameters (former: 'XCPL')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<calc_exchange_couplings_energy>=', calc_exchange_couplings_energy, "write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<calc_gmat_lm_full>=', calc_gmat_lm_full, "calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<dirac_scale_SpeefOfLight>=', dirac_scale_SpeefOfLight, "scale the speed of light for Dirac solver (former: 'CSCALE')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<disable_charge_neutrality>=', disable_charge_neutrality, "no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<disable_print_serialnumber>=', disable_print_serialnumber, "deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<disable_reference_system>=', disable_reference_system, "deactivate the tight-binding reference system (former: 'lrefsysf')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<disable_tmat_sratrick>=', disable_tmat_sratrick, "deactivate SRATRICK in solver for t-matirx (former: 'nosph')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<fix_nonco_angles>=', fix_nonco_angles, "fix direction of non-collinear magnetic moments (Chebychev solver) (former: 'FIXMOM')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<formatted_file>=', formatted_file, "write files ascii-format. only effective with some other write-options (former: 'fileverb')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<impurity_operator_only>=', impurity_operator_only, "only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<modify_soc_Dirac>=', modify_soc_Dirac, "modify SOC for Dirac solver (former: 'SOC')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<no_madelung>=', no_madelung, "do not add some energy terms (coulomb, XC, eff. pot.) to total energy (former: 'NoMadel')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<print_Gij>=', print_Gij, "print cluster G_ij matrices to outfile (former: 'Gmatij')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<print_gmat>=', print_gmat, "print Gmat to outfile (former: 'Gmat')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<print_ickeck>=', print_ickeck, "enable test-output of ICHECK matrix from gfmask (former: 'ICHECK')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<print_kmesh>=', print_kmesh, "output of k-mesh (former: 'k-net')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<print_kpoints>=', print_kpoints, "print k-points to outfile (former: 'BZKP')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<print_program_flow>=', print_program_flow, "monitor the program flow in some parts of the code (former: 'flow')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<print_radial_mesh>=', print_radial_mesh, "write mesh information to output (former: 'RMESH')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<print_refpot>=', print_refpot, "test output of refpot (former: 'REFPOT')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<print_tau_structure>=', print_tau_structure, "write extensive information about k-mesh symmetrization and structure of site-diagonal tau matrices to output (former: 'TAUSTRUC')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<print_tmat>=', print_tmat, "print t-matrix to outfile (former: 'tmat')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<relax_SpinAngle_Dirac>=', relax_SpinAngle_Dirac, "relax the spin angle in a SCF calculation [only DIRAC mode] (former: 'ITERMDIR')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<search_Efermi>=', search_Efermi, "modify convergence parameters to scan for fermi energy only (to reach charge neutrality). (former: 'SEARCHEF')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<set_gmat_to_zero>=', set_gmat_to_zero, "set GMAT=0 in evaluation of density (former: 'GMAT=0')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<set_empty_system>=', set_empty_system, "set potential and nuclear charge to zero (former: 'zeropot')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<set_kmesh_large>=', set_kmesh_large, "set equal k-mesh (largest) for all energy points (former: 'fix mesh')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<set_kmesh_small>=', set_kmesh_small, "set equal k-mesh (smallest) for all energy points (former: 'fix4mesh')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<set_tmat_noinversion>=', set_tmat_noinversion, "do not perform inversion to get msst = Delta t^-1, but msst = Delta t. (former: 'testgmat')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<simulate_asa>=', simulate_asa, "set non-spherical potential to zero in full-potential calculation with Chebychev solver (former: 'simulasa')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<slow_mixing_Efermi>=', slow_mixing_Efermi, "renormalize Fermi-energy shift by mixing factor during mixing (former: 'slow-neu')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<stop_1a>=', stop_1a, "stop after main1a (former: 'STOP1A')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<stop_1b>=', stop_1b, "stop after main1b (former: 'STOP1B')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<stop_1c>=', stop_1c, "stop after main1c (former: 'STOP1C')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<symmetrize_gmat>=', symmetrize_gmat, "use symmetrization [G(k) + G(-k)]/2 in k-point loop (former: 'symG(k)')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<symmetrize_potential_cubic>=', symmetrize_potential_cubic, "keep only symmetric part of potential (L=1,11,21,25,43,47). (former: 'potcubic')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<symmetrize_potential_madelung>=', symmetrize_potential_madelung, "symmetrize potential in consistency to madelung potential (former: 'potsymm')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<torque_operator_onlyMT>=', torque_operator_onlyMT, "for torque operator: include only the part within the muffin tin (former: 'ONLYMT')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<torque_operator_onlySph>=', torque_operator_onlySph, "for torque operator: include only the spherically symmetric part (former: 'ONLYSPH')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_BdG>=', use_BdG, "use Bogoliubov-de-Gennes Formalism (former: 'useBdG')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_Chebychev_solver>=', use_Chebychev_solver, "use the Chebychev solver (former: 'NEWSOSOL')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_cond_LB>=', use_cond_LB, "perform calculation of conductance in Landauer-Büttiker formalism (former: 'CONDUCT')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_cont>=', use_cont, "no usage of embedding points. NEMB is set to 0. (former: 'CONT')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_deci_onebulk>=', use_deci_onebulk, "in case of decimation: use same bulk on right and left. Speeds up calculations. (former: 'ONEBULK')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_decimation>=', use_decimation, "use Decimation technique for semi-infinite systems (former: 'DECIMATE')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_ewald_2d>=', use_ewald_2d, "use 2D ewald sum instead of 3D sum (Attention: does not work always!) (former: 'ewald2d')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_full_BZ>=', use_full_BZ, "use full Brillouin zone, i.e. switch off symmetries for k-space integration (former: 'fullBZ')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_ldau>=', use_ldau, "use LDA+U as exchange-correlation potential (former: 'LDA+U')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_lloyd>=', use_lloyd, "use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_qdos>=', use_qdos, "writes out qdos files for band structure calculations. (former: 'qdos')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_readcpa>=', use_readcpa, "read cpa t-matrix from file (former: 'readcpa')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_rigid_Efermi>=', use_rigid_Efermi, "keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_semicore>=', use_semicore, "use semicore contour (former: 'SEMICORE')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_spherical_potential_only>=', use_spherical_potential_only, "keeping only spherical component of potential (former: 'Vspher')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_virtual_atoms>=', use_virtual_atoms, "add virtual atoms (former: 'VIRATOMS')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_BdG_tests>=', write_BdG_tests, "test options for Bogouliubov-deGennes (former: 'BdG_dev')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_DOS>=', write_DOS, "write out DOS files in any case (also if npol!=0) (former: 'DOS')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_DOS_lm>=', write_DOS_lm, "write out DOS files with decomposition into l and m components (former: 'lmdos')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_gmat_plain>=', write_gmat_plain, "write out Green function as plain text file (former: 'GPLAIN')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_green_host>=', write_green_host, "write green function of the host to file `green_host` (former: 'WRTGREEN')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_green_imp>=', write_green_imp, "write out impurity Green function to GMATLL_GES (former: 'GREENIMP')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_complex_qdos>=', write_complex_qdos, "write complex qdos to file (former: 'compqdos')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_cpa_projection_file>=', write_cpa_projection_file, "write CPA projectors to file (former: 'projfile')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_deci_pot>=', write_deci_pot, "write decimation-potential file (former: 'deci-pot')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_deci_tmat>=', write_deci_tmat, "write t-matrix to file 'decifile' (former: 'deci-out')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_density_ascii>=', write_density_ascii, "write density rho2ns to file densitydn.ascii (former: 'den-asci')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_energy_mesh>=', write_energy_mesh, "write out the energy mesh to file `emesh.scf` (former: 'EMESH')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_generalized_potential>=', write_generalized_potential, "write potential in general format. Usually prepares for running the VORONOI program. (former: 'GENPOT')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_gmat_file>=', write_gmat_file, "write GMAT to file (former: 'gmatfile')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_gref_file>=', write_gref_file, "write GREF to file (former: 'greffile')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_gmat_ascii>=', write_gmat_ascii, "write GMAT to formatted file `gmat.ascii` (former: 'gmatasci')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_kkrimp_input>=', write_kkrimp_input, "write out files for KKRimp-code (former: 'KKRFLEX')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_kkrsusc_input>=', write_kkrsusc_input, "write out files for KKRsusc-code (former: 'KKRSUSC')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_kpts_file>=', write_kpts_file, "write and read k-mesh to/from file `kpoints` (former: 'kptsfile')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_lloyd_cdos_file>=', write_lloyd_cdos_file, "write Lloyd array to file (former: 'wrtcdos')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_lloyd_dgref_file>=', write_lloyd_dgref_file, "write Lloyd array to file (former: 'wrtdgref')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_lloyd_dtmat_file>=', write_lloyd_dtmat_file, "write Lloyd array to file (former: 'wrtdtmat')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_lloyd_file>=', write_lloyd_file, "write several Lloyd-arrays to files (former: 'llyfiles')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_lloyd_g0tr_file>=', write_lloyd_g0tr_file, "write Lloyd array to file (former: 'wrtgotr')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_lloyd_tralpha_file>=', write_lloyd_tralpha_file, "write Lloyd array to file (former: 'wrttral')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_madelung_file>=', write_madelung_file, "write madelung summation to file 'abvmad.unformatted' instead of keeping it in memory (former: 'madelfil')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_pkkr_input>=', write_pkkr_input, "write out files for Pkkprime-code (former: 'FERMIOUT')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_pkkr_operators>=', write_pkkr_operators, "for Fermi-surface output: calculate various operators in KKR basis. (former: 'OPERATOR')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_potential_tests>=', write_potential_tests, "write potential at different steps in main2 to different files (former: 'vintrasp' and 'vpotout')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_rho2ns>=', write_rho2ns, "write array rho2ns into file out_rhoval (from main1c) and out_rhotot (from main2) (former: 'RHOVALTW' and 'RHOVALW')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_rhoq_input>=', write_rhoq_input, "write out files needed for rhoq module (Quasiparticle interference) (former: 'rhoqtest')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_tmat_file>=', write_tmat_file, "write t-matix to file (former: 'tmatfile')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_tb_coupling>=', write_tb_coupling, "write couplings in tight-binging reference system to file `couplings.dat` (former: 'godfrin')"
+ write(iounit, '(A35,1x,1L,3x,A)') '<calc_wronskian>=', calc_wronskian, "calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)"
+ write(iounit, '(A35,1x,1L,3x,A)') '<use_broyden_spinmix>=', use_broyden_spinmix, "use broyden spin mixing for noncollinear angles"
+ write(iounit, '(A35,1x,1L,3x,A)') '<write_angles_alliter>=', write_angles_alliter, "write out noncollinear angles for all iterations"
+
+ end subroutine print_runoptions
+
end module mod_runoptions
diff --git a/source/common/spinorbit_ham.f90 b/source/common/spinorbit_ham.f90
index 011e5f007fcd64e09e2d3c6856f4944a6c78fb57..5e0d00a2132c955b82a6c6387c0c47fda3fd4275 100644
--- a/source/common/spinorbit_ham.f90
+++ b/source/common/spinorbit_ham.f90
@@ -33,7 +33,7 @@ contains
use :: mod_datatypes, only: dp
use :: mod_constants, only: czero
- use :: mod_runoptions, only: set_cheby_nosoc
+ use :: mod_runoptions, only: set_cheby_nosoc, decouple_spins_cheby
use :: mod_cheb, only: getclambdacinv
use :: mod_spin_orbit_compl, only: spin_orbit_compl
use :: mod_rotatespinframe, only: rotatematrix
@@ -136,7 +136,7 @@ contains
! contruct prefactor of spin-orbit hamiltonian
hsofac = 0e0_dp
vnspll1 = (0e0_dp, 0e0_dp)
- if (set_cheby_nosoc .or. zat<1e-6_dp) then
+ if (set_cheby_nosoc .or. decouple_spins_cheby .or. zat<1e-6_dp) then
vnspll1(1:2*lmmaxd, 1:2*lmmaxd, 1:irmdnew) = vnspll(1:2*lmmaxd, 1:2*lmmaxd, 1:irmdnew)
else
do ir = 1, irmdnew
diff --git "a/source/deprecated/from_KKRimp/rhoval_new.f90\\" "b/source/deprecated/from_KKRimp/rhoval_new.f90\\"
deleted file mode 100644
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000
diff --git a/tests/KKRhost/test_inputs/test_03.2_NOSOC/NEWSOSOL_DECOUPLED_SPINS/inputcard b/tests/KKRhost/test_inputs/test_03.2_NOSOC/NEWSOSOL_DECOUPLED_SPINS/inputcard
new file mode 100644
index 0000000000000000000000000000000000000000..0368a46508da21c340209d6677cd5a73ab3eb721
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_03.2_NOSOC/NEWSOSOL_DECOUPLED_SPINS/inputcard
@@ -0,0 +1,54 @@
+ ***Running options***
+RUNOPT
+full invLLOYD NEWSOSOL
++-------+-------+-------+-------+-------+
+TESTOPT
+NOSOC
+
++-------+-------+-------+-------+-------+
+ LMAX=2 NSPIN=2 NATYP=4
+--------------------------------------------
+ ** Description of lattice**
+ALATBASIS= 10.263
+LATTICE=1
+BRAVAIS
+ 0.0 0.5 0.5
+ 0.5 0.0 0.5
+ 0.5 0.5 0.0
+----------------------------------------------------------------------
+NAEZ=4 NEMB=0 NEMBZ=0 KAOEZ=1
+CARTESIAN= f
+RBASIS <SOCSCL>
+ 0.00000 0.00000 0.00000 0.0
+ 0.25000 0.25000 0.25000 0.0
+ 0.50000 0.50000 0.50000 0.0
+ 0.75000 0.75000 0.75000 0.0
+----------------------------------------------------------------------
+Parameters for the clusters (if same spherical cluster else cylindrical)
+RCLUSTZ=1.05d0
+----------------------------------------------------------------------
+ATOMINFO
+Z LMXC KFG CLS REFPOT NTC FAC IRNS RMT WGHT
+14.0 3 2 1 0 0 1 1 1 1.00 208 2.2d0 1.0d0
+14.0 3 2 1 0 0 1 1 1 1.00 208 2.2d0 1.0d0
+ 0.0 0 0 0 0 0 1 1 1 1.00 208 2.2d0 1.0d0
+ 0.0 0 0 0 0 0 1 1 1 1.00 208 2.2d0 1.0d0
+----------------------------------------------------------------------
+EMIN EMAX TEMPR NPOL NPT1 NPT2 NPT3
+-0.40 1.2 473.d0 5 3 10 3
+----------------------------------------------------------------------
+BZDIVIDE= 10 10 10
+----------------------------------------------------------------------
+NSTEPS IMIX STRMIX FCM QBOUND BRYMIX ITDBRY
+ 1 5 0.010 20.0 1.D-8 0.06 20
+----------------------------------------------------------------------
+Parameters for ewald sums
+RMAX=7.0d0 GMAX=65.0d0 (fcc 7 65)
+----------------------------------------------------------------------
+
+NPAN_LOG= 8
+NPAN_EQ= 3
+NCHEB= 7
+R_LOG= 0.60
+
+<decouple_spins_cheby>= T
diff --git a/tests/KKRhost/test_inputs/test_03.2_NOSOC/NEWSOSOL_DECOUPLED_SPINS/potential b/tests/KKRhost/test_inputs/test_03.2_NOSOC/NEWSOSOL_DECOUPLED_SPINS/potential
new file mode 120000
index 0000000000000000000000000000000000000000..ec68b8ce5a0075c3ad91b1826f9a3ef716d1febd
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_03.2_NOSOC/NEWSOSOL_DECOUPLED_SPINS/potential
@@ -0,0 +1 @@
+../potential
\ No newline at end of file
diff --git a/tests/KKRhost/test_inputs/test_03.2_NOSOC/NEWSOSOL_DECOUPLED_SPINS/shapefun b/tests/KKRhost/test_inputs/test_03.2_NOSOC/NEWSOSOL_DECOUPLED_SPINS/shapefun
new file mode 120000
index 0000000000000000000000000000000000000000..5499a713f4624579e925222f0ba0e508381077fb
--- /dev/null
+++ b/tests/KKRhost/test_inputs/test_03.2_NOSOC/NEWSOSOL_DECOUPLED_SPINS/shapefun
@@ -0,0 +1 @@
+../shapefun
\ No newline at end of file
diff --git a/tests/KKRhost/test_inputs/test_04.1/inputcard b/tests/KKRhost/test_inputs/test_04.1/inputcard
index 101ebff17c957483a3317d16adb8756e878e1e7d..8e4dc71633abf043ab3834a27b5d51cffc6829f7 100644
--- a/tests/KKRhost/test_inputs/test_04.1/inputcard
+++ b/tests/KKRhost/test_inputs/test_04.1/inputcard
@@ -67,7 +67,4 @@ NPAN_EQ= 3
NCHEB= 6
R_LOG= 0.600000000000000
-NPAN_LOG= 5
-NPAN_EQ= 3
-NCHEB= 6
-R_LOG= 0.600000000000000
+<set_kmesh_large>= T
diff --git a/tests/KKRhost/test_inputs/test_04.1/ref/Jij.atom00002 b/tests/KKRhost/test_inputs/test_04.1/ref/Jij.atom00002
index 61308b2e2ac4f4b0b6494643a3edb2d93d54d136..2f7a13947fe357dbf957314055a944ffab34107b 100644
--- a/tests/KKRhost/test_inputs/test_04.1/ref/Jij.atom00002
+++ b/tests/KKRhost/test_inputs/test_04.1/ref/Jij.atom00002
@@ -1,68 +1,68 @@
-# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180831102945; MD5 (potential) = 9a1124b567de286b27a5602d727b59f3; MD5 (shapefun) = 2a2e1c5c0b89c36da8d88650ba34a20e
+# serial: JuKKR_v3.1-1717-g1f7d9f5_gnu_20201103133014; 00000000000000000000000000000000 potential; 00000000000000000000000000000000 shapefun
# off-diagonal exchange coupling constants
# for atom IT = 2 on site IQ = 2 impurity site = 1
# R_IQ,JQ J_IT,JT D_IT,JT S_IT,JT A_IT,JT Rvec JT
# ( ALAT ) ( Ry )
#
- 1.00000000 -0.83636663E-02 0.18976607E-17 -0.16050221E-05 0.88273932E-13 -1.00000000 0.00000000 0.00000000 2 11
- 1.00000000 -0.83636663E-02 0.10349026E-17 0.16050221E-05 -0.88281191E-13 0.00000000 -1.00000000 0.00000000 2 16
- 1.00000000 -0.83636663E-02 0.14600428E-18 0.16050221E-05 -0.88281142E-13 0.00000000 1.00000000 0.00000000 2 17
- 1.00000000 -0.83636663E-02 -0.54838341E-18 -0.16050221E-05 0.88273976E-13 1.00000000 0.00000000 0.00000000 2 22
- 1.41421356 -0.91731971E-02 0.71090636E-18 0.43819938E-13 -0.93730079E-06 -1.00000000 -1.00000000 0.00000000 2 10
- 1.41421356 -0.91731971E-02 0.47083333E-18 -0.43819130E-13 0.93730079E-06 -1.00000000 1.00000000 0.00000000 2 12
- 1.41421356 -0.91731971E-02 0.74879682E-18 -0.43819128E-13 0.93730079E-06 1.00000000 -1.00000000 0.00000000 2 21
- 1.41421356 -0.91731971E-02 0.50269308E-18 0.43819939E-13 -0.93730079E-06 1.00000000 1.00000000 0.00000000 2 23
- 2.00000000 0.28014748E-02 0.40050260E-17 -0.14981927E-06 0.47104896E-13 -2.00000000 0.00000000 0.00000000 2 6
- 2.00000000 0.28014748E-02 0.26075830E-17 0.14981927E-06 -0.47109748E-13 0.00000000 -2.00000000 0.00000000 2 15
- 2.00000000 0.28014748E-02 0.67608466E-17 0.14981927E-06 -0.47111987E-13 0.00000000 2.00000000 0.00000000 2 18
- 2.00000000 0.28014748E-02 0.48109943E-17 -0.14981927E-06 0.47101222E-13 2.00000000 0.00000000 0.00000000 2 27
- 2.23606798 -0.83568629E-02 0.94401450E-18 0.32330835E-06 0.21935118E-06 -2.00000000 -1.00000000 0.00000000 2 5
- 2.23606798 -0.83568629E-02 0.61005864E-18 0.32330843E-06 -0.21935122E-06 -2.00000000 1.00000000 0.00000000 2 7
- 2.23606798 -0.83568629E-02 0.97165785E-18 -0.32330843E-06 0.21935122E-06 -1.00000000 -2.00000000 0.00000000 2 9
- 2.23606798 -0.83568629E-02 0.60824271E-18 -0.32330835E-06 -0.21935118E-06 -1.00000000 2.00000000 0.00000000 2 13
- 2.23606798 -0.83568629E-02 0.62284646E-18 -0.32330835E-06 -0.21935118E-06 1.00000000 -2.00000000 0.00000000 2 20
- 2.23606798 -0.83568629E-02 0.32331699E-18 -0.32330843E-06 0.21935122E-06 1.00000000 2.00000000 0.00000000 2 24
- 2.23606798 -0.83568629E-02 0.49233594E-18 0.32330843E-06 -0.21935122E-06 2.00000000 -1.00000000 0.00000000 2 26
- 2.23606798 -0.83568629E-02 0.19521754E-18 0.32330835E-06 0.21935118E-06 2.00000000 1.00000000 0.00000000 2 28
- 2.82842712 0.26607947E-02 0.66319002E-17 0.45004104E-15 -0.10241133E-05 -2.00000000 -2.00000000 0.00000000 2 4
- 2.82842712 0.26607947E-02 0.49869260E-17 -0.45050590E-15 0.10241133E-05 -2.00000000 2.00000000 0.00000000 2 8
- 2.82842712 0.26607947E-02 0.43618946E-17 -0.45050206E-15 0.10241133E-05 2.00000000 -2.00000000 0.00000000 2 25
- 2.82842712 0.26607947E-02 0.53747417E-17 0.45012027E-15 -0.10241133E-05 2.00000000 2.00000000 0.00000000 2 29
- 3.00000000 0.14787638E-02 -0.16914816E-17 -0.29261724E-06 0.50056964E-13 -3.00000000 0.00000000 0.00000000 2 3
- 3.00000000 0.14787638E-02 -0.26944937E-17 0.29261724E-06 -0.50069220E-13 0.00000000 -3.00000000 0.00000000 2 14
- 3.00000000 0.14787638E-02 0.43666405E-17 0.29261724E-06 -0.50070381E-13 0.00000000 3.00000000 0.00000000 2 19
- 3.00000000 0.14787638E-02 0.23211008E-17 -0.29261724E-06 0.50060374E-13 3.00000000 0.00000000 0.00000000 2 30
+ 1.00000000 0.91949538E-04 0.17898225E-18 -0.13678665E-05 0.87333726E-13 -1.00000000E+00 0.00000000E+00 0.00000000E+00 2 11
+ 1.00000000 0.91949538E-04 -0.29486368E-18 0.13678665E-05 -0.87333653E-13 0.00000000E+00 -1.00000000E+00 0.00000000E+00 2 16
+ 1.00000000 0.91949538E-04 0.17964965E-18 0.13678665E-05 -0.87333619E-13 0.00000000E+00 1.00000000E+00 0.00000000E+00 2 17
+ 1.00000000 0.91949538E-04 -0.13603020E-18 -0.13678665E-05 0.87333717E-13 1.00000000E+00 0.00000000E+00 0.00000000E+00 2 22
+ 1.41421356 -0.36219625E-03 0.13570908E-18 0.31495998E-13 -0.71483289E-06 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 2 10
+ 1.41421356 -0.36219625E-03 0.25155664E-19 -0.31495999E-13 0.71483289E-06 -1.00000000E+00 1.00000000E+00 0.00000000E+00 2 12
+ 1.41421356 -0.36219625E-03 -0.29348947E-19 -0.31496031E-13 0.71483289E-06 1.00000000E+00 -1.00000000E+00 0.00000000E+00 2 21
+ 1.41421356 -0.36219625E-03 -0.14501691E-18 0.31495956E-13 -0.71483289E-06 1.00000000E+00 1.00000000E+00 0.00000000E+00 2 23
+ 2.00000000 0.37352049E-04 -0.93853008E-20 0.11741786E-06 0.41560390E-13 -2.00000000E+00 0.00000000E+00 0.00000000E+00 2 6
+ 2.00000000 0.37352049E-04 0.14383369E-18 -0.11741786E-06 -0.41560403E-13 0.00000000E+00 -2.00000000E+00 0.00000000E+00 2 15
+ 2.00000000 0.37352049E-04 -0.14342054E-18 -0.11741786E-06 -0.41560400E-13 0.00000000E+00 2.00000000E+00 0.00000000E+00 2 18
+ 2.00000000 0.37352049E-04 0.81573992E-20 0.11741786E-06 0.41560394E-13 2.00000000E+00 0.00000000E+00 0.00000000E+00 2 27
+ 2.23606798 0.27648596E-04 -0.14553037E-19 0.33892372E-07 -0.37742198E-06 -2.00000000E+00 -1.00000000E+00 0.00000000E+00 2 5
+ 2.23606798 0.27648596E-04 0.12352948E-18 0.33892419E-07 0.37742196E-06 -2.00000000E+00 1.00000000E+00 0.00000000E+00 2 7
+ 2.23606798 0.27648596E-04 -0.46850493E-19 -0.33892419E-07 -0.37742196E-06 -1.00000000E+00 -2.00000000E+00 0.00000000E+00 2 9
+ 2.23606798 0.27648596E-04 0.54409724E-19 -0.33892372E-07 0.37742198E-06 -1.00000000E+00 2.00000000E+00 0.00000000E+00 2 13
+ 2.23606798 0.27648596E-04 -0.53017577E-19 -0.33892372E-07 0.37742198E-06 1.00000000E+00 -2.00000000E+00 0.00000000E+00 2 20
+ 2.23606798 0.27648596E-04 0.44506155E-19 -0.33892419E-07 -0.37742196E-06 1.00000000E+00 2.00000000E+00 0.00000000E+00 2 24
+ 2.23606798 0.27648596E-04 -0.12328622E-18 0.33892419E-07 0.37742196E-06 2.00000000E+00 -1.00000000E+00 0.00000000E+00 2 26
+ 2.23606798 0.27648596E-04 0.18572729E-19 0.33892372E-07 -0.37742198E-06 2.00000000E+00 1.00000000E+00 0.00000000E+00 2 28
+ 2.82842712 -0.63799665E-06 0.56126309E-18 -0.15639335E-13 -0.51856069E-06 -2.00000000E+00 -2.00000000E+00 0.00000000E+00 2 4
+ 2.82842712 -0.63799665E-06 -0.20357581E-18 0.15639347E-13 0.51856069E-06 -2.00000000E+00 2.00000000E+00 0.00000000E+00 2 8
+ 2.82842712 -0.63799665E-06 0.19329802E-18 0.15639343E-13 0.51856069E-06 2.00000000E+00 -2.00000000E+00 0.00000000E+00 2 25
+ 2.82842712 -0.63799665E-06 -0.56442472E-18 -0.15639336E-13 -0.51856069E-06 2.00000000E+00 2.00000000E+00 0.00000000E+00 2 29
+ 3.00000000 0.37352049E-04 -0.15360517E-18 0.11741786E-06 0.41560394E-13 -3.00000000E+00 0.00000000E+00 0.00000000E+00 2 3
+ 3.00000000 0.37352049E-04 -0.30019052E-18 -0.11741786E-06 -0.41560401E-13 0.00000000E+00 -3.00000000E+00 0.00000000E+00 2 14
+ 3.00000000 0.37352049E-04 0.29559435E-18 -0.11741786E-06 -0.41560402E-13 0.00000000E+00 3.00000000E+00 0.00000000E+00 2 19
+ 3.00000000 0.37352049E-04 0.15623299E-18 0.11741786E-06 0.41560398E-13 3.00000000E+00 0.00000000E+00 0.00000000E+00 2 30
#&
- 0.86602540 0.35845296E-02 -0.16722559E-17 0.14587608E-12 0.25666040E-05 -0.50000000 -0.50000000 0.50000000 3 2
- 0.86602540 0.35845296E-02 -0.39592135E-18 -0.14587520E-12 -0.25666040E-05 -0.50000000 0.50000000 0.50000000 3 43
- 0.86602540 0.35845296E-02 -0.89867869E-18 -0.14587526E-12 -0.25666040E-05 0.50000000 -0.50000000 0.50000000 3 48
- 0.86602540 0.35845296E-02 -0.16402578E-18 0.14587548E-12 0.25666040E-05 0.50000000 0.50000000 0.50000000 3 49
- 1.65831240 0.51762952E-03 -0.55919565E-13 -0.57799932E-06 0.15539236E-06 -1.50000000 -0.50000000 0.50000000 3 37
- 1.65831240 0.51762952E-03 0.55918668E-13 -0.57799935E-06 -0.15539233E-06 -1.50000000 0.50000000 0.50000000 3 38
- 1.65831240 0.51762952E-03 0.55918984E-13 0.57799935E-06 0.15539233E-06 -0.50000000 -1.50000000 0.50000000 3 42
- 1.65831240 0.51762952E-03 -0.55920061E-13 0.57799932E-06 -0.15539236E-06 -0.50000000 1.50000000 0.50000000 3 44
- 1.65831240 0.51762952E-03 -0.55920144E-13 0.57799932E-06 -0.15539236E-06 0.50000000 -1.50000000 0.50000000 3 47
- 1.65831240 0.51762952E-03 0.55918509E-13 0.57799935E-06 0.15539233E-06 0.50000000 1.50000000 0.50000000 3 50
- 1.65831240 0.51762952E-03 0.55918846E-13 -0.57799935E-06 -0.15539233E-06 1.50000000 -0.50000000 0.50000000 3 54
- 1.65831240 0.51762952E-03 -0.55919809E-13 -0.57799932E-06 0.15539236E-06 1.50000000 0.50000000 0.50000000 3 55
- 2.17944947 0.71920399E-03 -0.67891287E-18 0.13386259E-13 -0.68665365E-07 -1.50000000 -1.50000000 0.50000000 3 36
- 2.17944947 0.71920399E-03 -0.49540081E-18 -0.13386044E-13 0.68665365E-07 -1.50000000 1.50000000 0.50000000 3 39
- 2.17944947 0.71920399E-03 -0.71081183E-18 -0.13386030E-13 0.68665365E-07 1.50000000 -1.50000000 0.50000000 3 53
- 2.17944947 0.71920399E-03 -0.58740290E-18 0.13386207E-13 -0.68665365E-07 1.50000000 1.50000000 0.50000000 3 56
- 2.59807621 0.13122593E-02 -0.61319981E-18 0.33002310E-06 -0.51267127E-06 -2.50000000 -0.50000000 0.50000000 3 32
- 2.59807621 0.13122593E-02 -0.16617553E-18 0.33002315E-06 0.51267126E-06 -2.50000000 0.50000000 0.50000000 3 33
- 2.59807621 0.13122593E-02 -0.76383626E-18 -0.33002315E-06 -0.51267126E-06 -0.50000000 -2.50000000 0.50000000 3 41
- 2.59807621 0.13122593E-02 -0.13796201E-17 -0.33002310E-06 0.51267127E-06 -0.50000000 2.50000000 0.50000000 3 45
- 2.59807621 0.13122593E-02 -0.47932066E-18 -0.33002310E-06 0.51267127E-06 0.50000000 -2.50000000 0.50000000 3 46
- 2.59807621 0.13122593E-02 -0.38864618E-18 -0.33002315E-06 -0.51267126E-06 0.50000000 2.50000000 0.50000000 3 51
- 2.59807621 0.13122593E-02 -0.17104686E-17 0.33002315E-06 0.51267126E-06 2.50000000 -0.50000000 0.50000000 3 59
- 2.59807621 0.13122593E-02 -0.78571900E-18 0.33002310E-06 -0.51267127E-06 2.50000000 0.50000000 0.50000000 3 60
- 2.95803989 0.45540091E-03 -0.56713963E-18 0.66489650E-06 -0.28938005E-06 -2.50000000 -1.50000000 0.50000000 3 31
- 2.95803989 0.45540091E-03 -0.67450084E-18 0.66489648E-06 0.28938006E-06 -2.50000000 1.50000000 0.50000000 3 34
- 2.95803989 0.45540091E-03 -0.44331868E-18 -0.66489648E-06 -0.28938006E-06 -1.50000000 -2.50000000 0.50000000 3 35
- 2.95803989 0.45540091E-03 -0.44056045E-18 -0.66489650E-06 0.28938005E-06 -1.50000000 2.50000000 0.50000000 3 40
- 2.95803989 0.45540091E-03 -0.49173461E-18 -0.66489650E-06 0.28938005E-06 1.50000000 -2.50000000 0.50000000 3 52
- 2.95803989 0.45540091E-03 -0.34770952E-18 -0.66489648E-06 -0.28938006E-06 1.50000000 2.50000000 0.50000000 3 57
- 2.95803989 0.45540091E-03 -0.34393078E-18 0.66489648E-06 0.28938006E-06 2.50000000 -1.50000000 0.50000000 3 58
- 2.95803989 0.45540091E-03 -0.25694348E-18 0.66489650E-06 -0.28938005E-06 2.50000000 1.50000000 0.50000000 3 61
+ 0.86602540 0.37653945E-02 -0.43570963E-18 0.14018160E-12 0.23080243E-05 -5.00000000E-01 -5.00000000E-01 5.00000000E-01 3 2
+ 0.86602540 0.37653945E-02 0.57816694E-18 -0.14018176E-12 -0.23080243E-05 -5.00000000E-01 5.00000000E-01 5.00000000E-01 3 43
+ 0.86602540 0.37653945E-02 -0.18204643E-18 -0.14018167E-12 -0.23080243E-05 5.00000000E-01 -5.00000000E-01 5.00000000E-01 3 48
+ 0.86602540 0.37653945E-02 -0.22586960E-18 0.14018151E-12 0.23080243E-05 5.00000000E-01 5.00000000E-01 5.00000000E-01 3 49
+ 1.65831240 -0.13525709E-03 -0.62697114E-13 -0.55124823E-06 0.50610780E-06 -1.50000000E+00 -5.00000000E-01 5.00000000E-01 3 37
+ 1.65831240 -0.13525709E-03 0.62697214E-13 -0.55124825E-06 -0.50610777E-06 -1.50000000E+00 5.00000000E-01 5.00000000E-01 3 38
+ 1.65831240 -0.13525709E-03 0.62697372E-13 0.55124825E-06 0.50610777E-06 -5.00000000E-01 -1.50000000E+00 5.00000000E-01 3 42
+ 1.65831240 -0.13525709E-03 -0.62697512E-13 0.55124823E-06 -0.50610780E-06 -5.00000000E-01 1.50000000E+00 5.00000000E-01 3 44
+ 1.65831240 -0.13525709E-03 -0.62697140E-13 0.55124823E-06 -0.50610780E-06 5.00000000E-01 -1.50000000E+00 5.00000000E-01 3 47
+ 1.65831240 -0.13525709E-03 0.62697597E-13 0.55124825E-06 0.50610777E-06 5.00000000E-01 1.50000000E+00 5.00000000E-01 3 50
+ 1.65831240 -0.13525709E-03 0.62697058E-13 -0.55124825E-06 -0.50610777E-06 1.50000000E+00 -5.00000000E-01 5.00000000E-01 3 54
+ 1.65831240 -0.13525709E-03 -0.62697006E-13 -0.55124823E-06 0.50610780E-06 1.50000000E+00 5.00000000E-01 5.00000000E-01 3 55
+ 2.17944947 0.13983983E-03 -0.10388684E-18 0.21234244E-13 -0.29094243E-06 -1.50000000E+00 -1.50000000E+00 5.00000000E-01 3 36
+ 2.17944947 0.13983983E-03 -0.62091179E-19 -0.21234224E-13 0.29094243E-06 -1.50000000E+00 1.50000000E+00 5.00000000E-01 3 39
+ 2.17944947 0.13983983E-03 0.89315770E-20 -0.21234226E-13 0.29094243E-06 1.50000000E+00 -1.50000000E+00 5.00000000E-01 3 53
+ 2.17944947 0.13983983E-03 0.13260979E-18 0.21234218E-13 -0.29094243E-06 1.50000000E+00 1.50000000E+00 5.00000000E-01 3 56
+ 2.59807621 -0.78368796E-04 -0.21740809E-18 0.32208315E-06 -0.79021687E-14 -2.50000000E+00 -5.00000000E-01 5.00000000E-01 3 32
+ 2.59807621 -0.78368796E-04 -0.79974150E-19 0.32208315E-06 -0.79021722E-14 -2.50000000E+00 5.00000000E-01 5.00000000E-01 3 33
+ 2.59807621 -0.78368796E-04 -0.29749751E-18 -0.32208315E-06 0.79021712E-14 -5.00000000E-01 -2.50000000E+00 5.00000000E-01 3 41
+ 2.59807621 -0.78368796E-04 -0.28085968E-18 -0.32208315E-06 0.79021656E-14 -5.00000000E-01 2.50000000E+00 5.00000000E-01 3 45
+ 2.59807621 -0.78368796E-04 -0.12290804E-18 -0.32208315E-06 0.79021687E-14 5.00000000E-01 -2.50000000E+00 5.00000000E-01 3 46
+ 2.59807621 -0.78368796E-04 -0.65596775E-19 -0.32208315E-06 0.79021692E-14 5.00000000E-01 2.50000000E+00 5.00000000E-01 3 51
+ 2.59807621 -0.78368796E-04 -0.20726667E-18 0.32208315E-06 -0.79021694E-14 2.50000000E+00 -5.00000000E-01 5.00000000E-01 3 59
+ 2.59807621 -0.78368796E-04 0.25611625E-18 0.32208315E-06 -0.79021720E-14 2.50000000E+00 5.00000000E-01 5.00000000E-01 3 60
+ 2.95803989 -0.13459247E-03 0.20217104E-18 0.60562794E-06 0.32380493E-14 -2.50000000E+00 -1.50000000E+00 5.00000000E-01 3 31
+ 2.95803989 -0.13459247E-03 0.85677723E-19 0.60562794E-06 0.32380421E-14 -2.50000000E+00 1.50000000E+00 5.00000000E-01 3 34
+ 2.95803989 -0.13459247E-03 0.14482482E-18 -0.60562794E-06 -0.32380635E-14 -1.50000000E+00 -2.50000000E+00 5.00000000E-01 3 35
+ 2.95803989 -0.13459247E-03 0.27024737E-18 -0.60562794E-06 -0.32380578E-14 -1.50000000E+00 2.50000000E+00 5.00000000E-01 3 40
+ 2.95803989 -0.13459247E-03 -0.27257479E-21 -0.60562794E-06 -0.32380728E-14 1.50000000E+00 -2.50000000E+00 5.00000000E-01 3 52
+ 2.95803989 -0.13459247E-03 0.22809328E-18 -0.60562794E-06 -0.32380648E-14 1.50000000E+00 2.50000000E+00 5.00000000E-01 3 57
+ 2.95803989 -0.13459247E-03 -0.52986648E-19 0.60562794E-06 0.32380536E-14 2.50000000E+00 -1.50000000E+00 5.00000000E-01 3 58
+ 2.95803989 -0.13459247E-03 0.31849701E-18 0.60562794E-06 0.32380496E-14 2.50000000E+00 1.50000000E+00 5.00000000E-01 3 61
#&
diff --git a/tests/KKRhost/test_inputs/test_04.1/ref/Jij.atom00003 b/tests/KKRhost/test_inputs/test_04.1/ref/Jij.atom00003
index 3b82329e85d832cc3c60f952836163bac5b17146..e7705c88457ea487a1ea58720c92711e830fe2c6 100644
--- a/tests/KKRhost/test_inputs/test_04.1/ref/Jij.atom00003
+++ b/tests/KKRhost/test_inputs/test_04.1/ref/Jij.atom00003
@@ -1,68 +1,68 @@
-# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180831102945; MD5 (potential) = 9a1124b567de286b27a5602d727b59f3; MD5 (shapefun) = 2a2e1c5c0b89c36da8d88650ba34a20e
+# serial: JuKKR_v3.1-1717-g1f7d9f5_gnu_20201103133014; 00000000000000000000000000000000 potential; 00000000000000000000000000000000 shapefun
# off-diagonal exchange coupling constants
# for atom IT = 3 on site IQ = 3 impurity site = 2
# R_IQ,JQ J_IT,JT D_IT,JT S_IT,JT A_IT,JT Rvec JT
# ( ALAT ) ( Ry )
#
- 0.86602540 0.35845296E-02 0.17730103E-17 0.14587574E-12 0.25666040E-05 0.50000000 0.50000000 -0.50000000 2 1
- 0.86602540 0.35845296E-02 0.95946263E-19 0.14587580E-12 0.25666040E-05 -0.50000000 -0.50000000 -0.50000000 2 10
- 0.86602540 0.35845296E-02 0.10388724E-17 -0.14587578E-12 -0.25666040E-05 -0.50000000 0.50000000 -0.50000000 2 11
- 0.86602540 0.35845296E-02 0.59349235E-18 -0.14587548E-12 -0.25666040E-05 0.50000000 -0.50000000 -0.50000000 2 16
- 1.65831240 0.51762952E-03 0.55919889E-13 -0.57799932E-06 0.15539236E-06 -1.50000000 -0.50000000 -0.50000000 2 5
- 1.65831240 0.51762952E-03 -0.55918814E-13 -0.57799935E-06 -0.15539233E-06 -1.50000000 0.50000000 -0.50000000 2 6
- 1.65831240 0.51762952E-03 -0.55918464E-13 0.57799935E-06 0.15539233E-06 -0.50000000 -1.50000000 -0.50000000 2 9
- 1.65831240 0.51762952E-03 0.55920127E-13 0.57799932E-06 -0.15539236E-06 -0.50000000 1.50000000 -0.50000000 2 12
- 1.65831240 0.51762952E-03 0.55920038E-13 0.57799932E-06 -0.15539236E-06 0.50000000 -1.50000000 -0.50000000 2 15
- 1.65831240 0.51762952E-03 -0.55918852E-13 0.57799935E-06 0.15539233E-06 0.50000000 1.50000000 -0.50000000 2 17
- 1.65831240 0.51762952E-03 -0.55918576E-13 -0.57799935E-06 -0.15539233E-06 1.50000000 -0.50000000 -0.50000000 2 21
- 1.65831240 0.51762952E-03 0.55919554E-13 -0.57799932E-06 0.15539236E-06 1.50000000 0.50000000 -0.50000000 2 22
- 2.17944947 0.71920399E-03 0.59410847E-18 0.13386229E-13 -0.68665365E-07 -1.50000000 -1.50000000 -0.50000000 2 4
- 2.17944947 0.71920399E-03 0.77856664E-18 -0.13386025E-13 0.68665365E-07 -1.50000000 1.50000000 -0.50000000 2 7
- 2.17944947 0.71920399E-03 0.57502974E-18 -0.13386037E-13 0.68665365E-07 1.50000000 -1.50000000 -0.50000000 2 20
- 2.17944947 0.71920399E-03 0.63930837E-18 0.13386272E-13 -0.68665365E-07 1.50000000 1.50000000 -0.50000000 2 23
- 2.59807621 0.13122593E-02 0.15587342E-17 0.33002315E-06 0.51267126E-06 -2.50000000 0.50000000 -0.50000000 2 3
- 2.59807621 0.13122593E-02 0.34625483E-18 -0.33002310E-06 0.51267127E-06 -0.50000000 2.50000000 -0.50000000 2 13
- 2.59807621 0.13122593E-02 0.13169674E-17 -0.33002310E-06 0.51267127E-06 0.50000000 -2.50000000 -0.50000000 2 14
- 2.59807621 0.13122593E-02 0.64569083E-18 -0.33002315E-06 -0.51267126E-06 0.50000000 2.50000000 -0.50000000 2 18
- 2.59807621 0.13122593E-02 0.12108508E-18 0.33002315E-06 0.51267126E-06 2.50000000 -0.50000000 -0.50000000 2 26
- 2.59807621 0.13122593E-02 0.58858628E-18 0.33002310E-06 -0.51267127E-06 2.50000000 0.50000000 -0.50000000 2 27
- 2.59807621 0.13122593E-02 0.81064110E-18 0.33002310E-06 -0.51267127E-06 -2.50000000 -0.50000000 -0.50000000 2 63
- 2.59807621 0.13122593E-02 0.25627277E-18 -0.33002315E-06 -0.51267126E-06 -0.50000000 -2.50000000 -0.50000000 2 66
- 2.95803989 0.45540091E-03 0.50819127E-18 -0.66489650E-06 0.28938005E-06 -1.50000000 2.50000000 -0.50000000 2 8
- 2.95803989 0.45540091E-03 0.45549302E-18 -0.66489648E-06 -0.28938006E-06 1.50000000 2.50000000 -0.50000000 2 24
- 2.95803989 0.45540091E-03 0.69692413E-18 0.66489648E-06 0.28938006E-06 2.50000000 -1.50000000 -0.50000000 2 25
- 2.95803989 0.45540091E-03 0.66484395E-18 0.66489650E-06 -0.28938005E-06 2.50000000 1.50000000 -0.50000000 2 28
- 2.95803989 0.45540091E-03 0.25489938E-18 0.66489650E-06 -0.28938005E-06 -2.50000000 -1.50000000 -0.50000000 2 62
- 2.95803989 0.45540091E-03 0.29898149E-18 0.66489648E-06 0.28938006E-06 -2.50000000 1.50000000 -0.50000000 2 64
- 2.95803989 0.45540091E-03 0.38135457E-18 -0.66489648E-06 -0.28938006E-06 -1.50000000 -2.50000000 -0.50000000 2 65
- 2.95803989 0.45540091E-03 0.41099316E-18 -0.66489650E-06 0.28938005E-06 1.50000000 -2.50000000 -0.50000000 2 67
+ 0.86602540 0.37653945E-02 0.65174667E-18 0.14018147E-12 0.23080243E-05 5.00000000E-01 5.00000000E-01 -5.00000000E-01 2 1
+ 0.86602540 0.37653945E-02 0.49385070E-18 0.14018126E-12 0.23080243E-05 -5.00000000E-01 -5.00000000E-01 -5.00000000E-01 2 10
+ 0.86602540 0.37653945E-02 0.32019142E-18 -0.14018153E-12 -0.23080243E-05 -5.00000000E-01 5.00000000E-01 -5.00000000E-01 2 11
+ 0.86602540 0.37653945E-02 -0.44947308E-18 -0.14018135E-12 -0.23080243E-05 5.00000000E-01 -5.00000000E-01 -5.00000000E-01 2 16
+ 1.65831240 -0.13525709E-03 0.62697004E-13 -0.55124823E-06 0.50610780E-06 -1.50000000E+00 -5.00000000E-01 -5.00000000E-01 2 5
+ 1.65831240 -0.13525709E-03 -0.62697063E-13 -0.55124825E-06 -0.50610777E-06 -1.50000000E+00 5.00000000E-01 -5.00000000E-01 2 6
+ 1.65831240 -0.13525709E-03 -0.62697608E-13 0.55124825E-06 0.50610777E-06 -5.00000000E-01 -1.50000000E+00 -5.00000000E-01 2 9
+ 1.65831240 -0.13525709E-03 0.62697159E-13 0.55124823E-06 -0.50610780E-06 -5.00000000E-01 1.50000000E+00 -5.00000000E-01 2 12
+ 1.65831240 -0.13525709E-03 0.62697518E-13 0.55124823E-06 -0.50610780E-06 5.00000000E-01 -1.50000000E+00 -5.00000000E-01 2 15
+ 1.65831240 -0.13525709E-03 -0.62697367E-13 0.55124825E-06 0.50610777E-06 5.00000000E-01 1.50000000E+00 -5.00000000E-01 2 17
+ 1.65831240 -0.13525709E-03 -0.62697206E-13 -0.55124825E-06 -0.50610777E-06 1.50000000E+00 -5.00000000E-01 -5.00000000E-01 2 21
+ 1.65831240 -0.13525709E-03 0.62697119E-13 -0.55124823E-06 0.50610780E-06 1.50000000E+00 5.00000000E-01 -5.00000000E-01 2 22
+ 2.17944947 0.13983983E-03 -0.12722769E-18 0.21234235E-13 -0.29094243E-06 -1.50000000E+00 -1.50000000E+00 -5.00000000E-01 2 4
+ 2.17944947 0.13983983E-03 -0.10890870E-20 -0.21234230E-13 0.29094243E-06 -1.50000000E+00 1.50000000E+00 -5.00000000E-01 2 7
+ 2.17944947 0.13983983E-03 0.71386487E-19 -0.21234253E-13 0.29094243E-06 1.50000000E+00 -1.50000000E+00 -5.00000000E-01 2 20
+ 2.17944947 0.13983983E-03 0.12834826E-18 0.21234236E-13 -0.29094243E-06 1.50000000E+00 1.50000000E+00 -5.00000000E-01 2 23
+ 2.59807621 -0.78368796E-04 0.20604044E-18 0.32208315E-06 -0.79021707E-14 -2.50000000E+00 5.00000000E-01 -5.00000000E-01 2 3
+ 2.59807621 -0.78368796E-04 0.12551978E-18 -0.32208315E-06 0.79021618E-14 -5.00000000E-01 2.50000000E+00 -5.00000000E-01 2 13
+ 2.59807621 -0.78368796E-04 0.28290020E-18 -0.32208315E-06 0.79021697E-14 5.00000000E-01 -2.50000000E+00 -5.00000000E-01 2 14
+ 2.59807621 -0.78368796E-04 0.29869354E-18 -0.32208315E-06 0.79021695E-14 5.00000000E-01 2.50000000E+00 -5.00000000E-01 2 18
+ 2.59807621 -0.78368796E-04 0.82867062E-19 0.32208315E-06 -0.79021698E-14 2.50000000E+00 -5.00000000E-01 -5.00000000E-01 2 26
+ 2.59807621 -0.78368796E-04 0.21898996E-18 0.32208315E-06 -0.79021681E-14 2.50000000E+00 5.00000000E-01 -5.00000000E-01 2 27
+ 2.59807621 -0.78368796E-04 -0.25974002E-18 0.32208315E-06 -0.79021711E-14 -2.50000000E+00 -5.00000000E-01 -5.00000000E-01 2 63
+ 2.59807621 -0.78368796E-04 0.63545837E-19 -0.32208315E-06 0.79021675E-14 -5.00000000E-01 -2.50000000E+00 -5.00000000E-01 2 66
+ 2.95803989 -0.13459247E-03 0.30915472E-20 -0.60562794E-06 -0.32380679E-14 -1.50000000E+00 2.50000000E+00 -5.00000000E-01 2 8
+ 2.95803989 -0.13459247E-03 -0.13928517E-18 -0.60562794E-06 -0.32380636E-14 1.50000000E+00 2.50000000E+00 -5.00000000E-01 2 24
+ 2.95803989 -0.13459247E-03 -0.83645294E-19 0.60562794E-06 0.32380471E-14 2.50000000E+00 -1.50000000E+00 -5.00000000E-01 2 25
+ 2.95803989 -0.13459247E-03 -0.20466876E-18 0.60562794E-06 0.32380536E-14 2.50000000E+00 1.50000000E+00 -5.00000000E-01 2 28
+ 2.95803989 -0.13459247E-03 -0.32623162E-18 0.60562794E-06 0.32380486E-14 -2.50000000E+00 -1.50000000E+00 -5.00000000E-01 2 62
+ 2.95803989 -0.13459247E-03 0.56915014E-19 0.60562794E-06 0.32380548E-14 -2.50000000E+00 1.50000000E+00 -5.00000000E-01 2 64
+ 2.95803989 -0.13459247E-03 -0.22570487E-18 -0.60562794E-06 -0.32380647E-14 -1.50000000E+00 -2.50000000E+00 -5.00000000E-01 2 65
+ 2.95803989 -0.13459247E-03 -0.26908993E-18 -0.60562794E-06 -0.32380630E-14 1.50000000E+00 -2.50000000E+00 -5.00000000E-01 2 67
#&
- 1.00000000 -0.83636663E-02 -0.84142030E-18 -0.16050220E-05 0.88274378E-13 -1.00000000 0.00000000 0.00000000 3 37
- 1.00000000 -0.83636663E-02 -0.93594791E-18 0.16050220E-05 -0.88280737E-13 0.00000000 -1.00000000 0.00000000 3 42
- 1.00000000 -0.83636663E-02 -0.24346711E-17 0.16050220E-05 -0.88280638E-13 0.00000000 1.00000000 0.00000000 3 43
- 1.00000000 -0.83636663E-02 -0.25465874E-17 -0.16050220E-05 0.88274365E-13 1.00000000 0.00000000 0.00000000 3 48
- 1.41421356 -0.91731971E-02 -0.19529097E-17 0.43819524E-13 -0.93730079E-06 -1.00000000 -1.00000000 0.00000000 3 36
- 1.41421356 -0.91731971E-02 -0.20028595E-17 -0.43819491E-13 0.93730079E-06 -1.00000000 1.00000000 0.00000000 3 38
- 1.41421356 -0.91731971E-02 -0.15628490E-17 -0.43819460E-13 0.93730079E-06 1.00000000 -1.00000000 0.00000000 3 47
- 1.41421356 -0.91731971E-02 -0.15919536E-17 0.43819456E-13 -0.93730079E-06 1.00000000 1.00000000 0.00000000 3 49
- 2.00000000 0.28014749E-02 -0.38815562E-17 -0.14981926E-06 0.47101395E-13 -2.00000000 0.00000000 0.00000000 3 32
- 2.00000000 0.28014749E-02 -0.67726408E-17 0.14981926E-06 -0.47111417E-13 0.00000000 -2.00000000 0.00000000 3 41
- 2.00000000 0.28014749E-02 -0.18662693E-17 0.14981926E-06 -0.47112268E-13 0.00000000 2.00000000 0.00000000 3 44
- 2.00000000 0.28014749E-02 -0.25179903E-17 -0.14981926E-06 0.47101401E-13 2.00000000 0.00000000 0.00000000 3 54
- 2.23606798 -0.83568629E-02 -0.14162388E-17 0.32330835E-06 0.21935118E-06 -2.00000000 -1.00000000 0.00000000 3 31
- 2.23606798 -0.83568629E-02 -0.15733550E-17 0.32330843E-06 -0.21935122E-06 -2.00000000 1.00000000 0.00000000 3 33
- 2.23606798 -0.83568629E-02 -0.14616371E-17 -0.32330843E-06 0.21935122E-06 -1.00000000 -2.00000000 0.00000000 3 35
- 2.23606798 -0.83568629E-02 -0.16835088E-17 -0.32330835E-06 -0.21935118E-06 -1.00000000 2.00000000 0.00000000 3 39
- 2.23606798 -0.83568629E-02 -0.16718426E-17 -0.32330835E-06 -0.21935118E-06 1.00000000 -2.00000000 0.00000000 3 46
- 2.23606798 -0.83568629E-02 -0.18907005E-17 -0.32330843E-06 0.21935122E-06 1.00000000 2.00000000 0.00000000 3 50
- 2.23606798 -0.83568629E-02 -0.18522378E-17 0.32330843E-06 -0.21935122E-06 2.00000000 -1.00000000 0.00000000 3 53
- 2.23606798 -0.83568629E-02 -0.19949944E-17 0.32330835E-06 0.21935118E-06 2.00000000 1.00000000 0.00000000 3 55
- 2.82842712 0.26607948E-02 -0.29324193E-17 -0.44932692E-15 0.10241133E-05 -2.00000000 2.00000000 0.00000000 3 34
- 2.82842712 0.26607948E-02 -0.34427876E-17 -0.44964355E-15 0.10241133E-05 2.00000000 -2.00000000 0.00000000 3 52
- 2.82842712 0.26607948E-02 0.18007062E-17 0.45003109E-15 -0.10241133E-05 2.00000000 2.00000000 0.00000000 3 56
- 2.82842712 0.26607948E-02 -0.83508529E-17 0.45006631E-15 -0.10241133E-05 -2.00000000 -2.00000000 0.00000000 3 69
- 3.00000000 0.14787639E-02 -0.63306752E-17 0.29261724E-06 -0.50064344E-13 0.00000000 3.00000000 0.00000000 3 45
- 3.00000000 0.14787639E-02 -0.77390367E-17 -0.29261724E-06 0.50065153E-13 3.00000000 0.00000000 0.00000000 3 59
- 3.00000000 0.14787639E-02 0.68863514E-17 -0.29261724E-06 0.50065498E-13 -3.00000000 0.00000000 0.00000000 3 68
- 3.00000000 0.14787639E-02 0.39269252E-17 0.29261724E-06 -0.50064818E-13 0.00000000 -3.00000000 0.00000000 3 70
+ 1.00000000 0.91949538E-04 0.45318954E-18 -0.13678665E-05 0.87333566E-13 -1.00000000E+00 0.00000000E+00 0.00000000E+00 3 37
+ 1.00000000 0.91949538E-04 -0.50374617E-18 0.13678665E-05 -0.87333532E-13 0.00000000E+00 -1.00000000E+00 0.00000000E+00 3 42
+ 1.00000000 0.91949538E-04 0.47815580E-18 0.13678665E-05 -0.87333586E-13 0.00000000E+00 1.00000000E+00 0.00000000E+00 3 43
+ 1.00000000 0.91949538E-04 -0.38949584E-18 -0.13678665E-05 0.87333584E-13 1.00000000E+00 0.00000000E+00 0.00000000E+00 3 48
+ 1.41421356 -0.36219625E-03 -0.24761686E-19 0.31495994E-13 -0.71483289E-06 -1.00000000E+00 -1.00000000E+00 0.00000000E+00 3 36
+ 1.41421356 -0.36219625E-03 0.14623947E-18 -0.31496033E-13 0.71483289E-06 -1.00000000E+00 1.00000000E+00 0.00000000E+00 3 38
+ 1.41421356 -0.36219625E-03 -0.14916423E-18 -0.31496037E-13 0.71483289E-06 1.00000000E+00 -1.00000000E+00 0.00000000E+00 3 47
+ 1.41421356 -0.36219625E-03 0.28769767E-19 0.31496027E-13 -0.71483289E-06 1.00000000E+00 1.00000000E+00 0.00000000E+00 3 49
+ 2.00000000 0.37352049E-04 0.10648929E-18 0.11741786E-06 0.41560399E-13 -2.00000000E+00 0.00000000E+00 0.00000000E+00 3 32
+ 2.00000000 0.37352049E-04 0.59085725E-19 -0.11741786E-06 -0.41560397E-13 0.00000000E+00 -2.00000000E+00 0.00000000E+00 3 41
+ 2.00000000 0.37352049E-04 -0.61157035E-19 -0.11741786E-06 -0.41560398E-13 0.00000000E+00 2.00000000E+00 0.00000000E+00 3 44
+ 2.00000000 0.37352049E-04 -0.11307252E-18 0.11741786E-06 0.41560398E-13 2.00000000E+00 0.00000000E+00 0.00000000E+00 3 54
+ 2.23606798 0.27648595E-04 0.37446886E-19 0.33892368E-07 -0.37742198E-06 -2.00000000E+00 -1.00000000E+00 0.00000000E+00 3 31
+ 2.23606798 0.27648595E-04 -0.10516518E-19 0.33892415E-07 0.37742196E-06 -2.00000000E+00 1.00000000E+00 0.00000000E+00 3 33
+ 2.23606798 0.27648595E-04 0.83309023E-19 -0.33892415E-07 -0.37742196E-06 -1.00000000E+00 -2.00000000E+00 0.00000000E+00 3 35
+ 2.23606798 0.27648595E-04 -0.17304597E-18 -0.33892368E-07 0.37742198E-06 -1.00000000E+00 2.00000000E+00 0.00000000E+00 3 39
+ 2.23606798 0.27648595E-04 0.17159078E-18 -0.33892368E-07 0.37742198E-06 1.00000000E+00 -2.00000000E+00 0.00000000E+00 3 46
+ 2.23606798 0.27648595E-04 -0.82938054E-19 -0.33892415E-07 -0.37742196E-06 1.00000000E+00 2.00000000E+00 0.00000000E+00 3 50
+ 2.23606798 0.27648595E-04 0.94933584E-20 0.33892415E-07 0.37742196E-06 2.00000000E+00 -1.00000000E+00 0.00000000E+00 3 53
+ 2.23606798 0.27648595E-04 -0.35350237E-19 0.33892368E-07 -0.37742198E-06 2.00000000E+00 1.00000000E+00 0.00000000E+00 3 55
+ 2.82842712 -0.63799645E-06 -0.18053408E-18 0.15639327E-13 0.51856070E-06 -2.00000000E+00 2.00000000E+00 0.00000000E+00 3 34
+ 2.82842712 -0.63799645E-06 0.17818858E-18 0.15639332E-13 0.51856070E-06 2.00000000E+00 -2.00000000E+00 0.00000000E+00 3 52
+ 2.82842712 -0.63799645E-06 -0.62277660E-18 -0.15639337E-13 -0.51856070E-06 2.00000000E+00 2.00000000E+00 0.00000000E+00 3 56
+ 2.82842712 -0.63799645E-06 0.61417811E-18 -0.15639338E-13 -0.51856070E-06 -2.00000000E+00 -2.00000000E+00 0.00000000E+00 3 69
+ 3.00000000 0.37352049E-04 0.22746320E-18 -0.11741786E-06 -0.41560393E-13 0.00000000E+00 3.00000000E+00 0.00000000E+00 3 45
+ 3.00000000 0.37352049E-04 0.27992374E-18 0.11741786E-06 0.41560402E-13 3.00000000E+00 0.00000000E+00 0.00000000E+00 3 59
+ 3.00000000 0.37352049E-04 -0.28669136E-18 0.11741786E-06 0.41560397E-13 -3.00000000E+00 0.00000000E+00 0.00000000E+00 3 68
+ 3.00000000 0.37352049E-04 -0.23126755E-18 -0.11741786E-06 -0.41560399E-13 0.00000000E+00 -3.00000000E+00 0.00000000E+00 3 70
#&
diff --git a/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/inputcard b/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/inputcard
index b052f6de363d35f255468dade005f7c2af21d8aa..10cf10eb9c7f20abb9cff3621c70f780aa6dc05f 100644
--- a/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/inputcard
+++ b/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/inputcard
@@ -61,3 +61,5 @@ HFIELD=0.00
JIJRAD= 3.0
JIJSITEI= 2 2 3
JIJSITEJ= 2 2 3
+
+<set_kmesh_large>= T
diff --git a/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/ref/Jij.atom00002 b/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/ref/Jij.atom00002
index 624400590feb2007f6d908efc03c55fdc120ecb0..527dd890fd1cd2ab9a01d568377dbe5a7314e1f1 100644
--- a/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/ref/Jij.atom00002
+++ b/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/ref/Jij.atom00002
@@ -1,18 +1,18 @@
-# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180905082255; MD5 (potential) = 14ddafa231a8ee9e0a34b4d0dd10a860; MD5 (shapefun) = 2a2e1c5c0b89c36da8d88650ba34a20e
+# serial: JuKKR_v3.1-1717-g1f7d9f5_gnu_20201103133243; 00000000000000000000000000000000 potential; 00000000000000000000000000000000 shapefun
# off-diagonal exchange coupling constants
# for atom IT = 2 on site IQ = 2
# R_IQ,JQ J_IT,JT JT
# ( ALAT ) ( Ry )
#
- 0.86602540 0.35941497E-02 3 5
- 3.00000000 0.14664035E-02 2 6
- 2.82842712 0.26976060E-02 2 7
- 2.23606798 -0.83986382E-02 2 8
- 2.00000000 0.28385389E-02 2 9
- 1.41421356 -0.92168810E-02 2 10
- 1.00000000 -0.83979723E-02 2 11
- 2.95803989 0.45237483E-03 3 12
- 2.59807621 0.13166116E-02 3 13
- 2.17944947 0.72423323E-03 3 14
- 1.65831240 0.51782812E-03 3 15
+ 0.86602540 0.37764954E-02 3 5
+ 3.00000000 0.39495883E-04 2 6
+ 2.82842712 0.11677144E-05 2 7
+ 2.23606798 0.24829416E-04 2 8
+ 2.00000000 0.39495883E-04 2 9
+ 1.41421356 -0.36515737E-03 2 10
+ 1.00000000 0.96536330E-04 2 11
+ 2.95803989 -0.13806683E-03 3 12
+ 2.59807621 -0.80177438E-04 3 13
+ 2.17944947 0.14304881E-03 3 14
+ 1.65831240 -0.13574534E-03 3 15
&
diff --git a/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/ref/Jij.atom00003 b/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/ref/Jij.atom00003
index a01b56f16b753777038692c1738dac21fc830963..38c45acdf89a0c0e8a316883c45d6a285e22f8d4 100644
--- a/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/ref/Jij.atom00003
+++ b/tests/KKRhost/test_inputs/test_04_Jijs_Fe_slab_lmax2_noSOC/ref/Jij.atom00003
@@ -1,18 +1,18 @@
-# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180905082255; MD5 (potential) = 14ddafa231a8ee9e0a34b4d0dd10a860; MD5 (shapefun) = 2a2e1c5c0b89c36da8d88650ba34a20e
+# serial: JuKKR_v3.1-1717-g1f7d9f5_gnu_20201103133243; 00000000000000000000000000000000 potential; 00000000000000000000000000000000 shapefun
# off-diagonal exchange coupling constants
# for atom IT = 3 on site IQ = 3
# R_IQ,JQ J_IT,JT JT
# ( ALAT ) ( Ry )
#
- 0.86602540 0.35941497E-02 2 16
- 2.59807621 0.13166116E-02 2 17
- 2.17944947 0.72423323E-03 2 18
- 1.65831240 0.51782812E-03 2 19
- 2.95803989 0.45237483E-03 2 20
- 2.23606798 -0.83986382E-02 3 21
- 2.00000000 0.28385389E-02 3 22
- 2.82842712 0.26976060E-02 3 23
- 1.41421356 -0.92168810E-02 3 24
- 1.00000000 -0.83979723E-02 3 25
- 3.00000000 0.14664035E-02 3 26
+ 0.86602540 0.37764954E-02 2 16
+ 2.59807621 -0.80177438E-04 2 17
+ 2.17944947 0.14304881E-03 2 18
+ 1.65831240 -0.13574534E-03 2 19
+ 2.95803989 -0.13806683E-03 2 20
+ 2.23606798 0.24829416E-04 3 21
+ 2.00000000 0.39495883E-04 3 22
+ 2.82842712 0.11677144E-05 3 23
+ 1.41421356 -0.36515737E-03 3 24
+ 1.00000000 0.96536330E-04 3 25
+ 3.00000000 0.39495883E-04 3 26
&
diff --git a/tests/KKRhost/tools/kkrparser_functions.py b/tests/KKRhost/tools/kkrparser_functions.py
index 44edf3ec469ee296b3f34b63fb6c6551bc50cfeb..b10d778b41618fb6f15d983985d704728f7bbef7 100644
--- a/tests/KKRhost/tools/kkrparser_functions.py
+++ b/tests/KKRhost/tools/kkrparser_functions.py
@@ -20,7 +20,7 @@ __copyright__ = (u"Copyright (c), 2017, Forschungszentrum Jülich GmbH,"
"IAS-1/PGI-1, Germany. All rights reserved.")
__license__ = "MIT license, see LICENSE.txt file"
__contributors__ = u"Philipp Rüßmann"
-__version__ = "1.7"
+__version__ = "1.8"
####################################################################################
@@ -78,6 +78,19 @@ def get_rms(outfile, outfile2, debug=False):
return rms_charge, rms_spin, rms_charge_atoms[-natoms:], rms_spin_atoms[-natoms:]
+def get_noco_rms(outfile, debug=False):
+ """
+ Get average noco rms error
+ """
+ if debug: print(outfile)
+ try:
+ rms_noco = parse_array_float(outfile, 'Total RMS(angles)', [1, ':', 1], debug=debug)
+ except:
+ rms_noco = []
+ if debug: traceback.print_exc()
+ return rms_noco
+
+
def get_neutr(outfile):
res = parse_array_float(outfile, 'charge neutrality in unit cell', [1, '=', 1])
return res
@@ -395,10 +408,16 @@ def use_newsosol(outfile_0init):
f = open_general(outfile_0init)
tmptxt = f.readlines()
f.close()
- itmp = search_string('NEWSOSOL', tmptxt)
newsosol = False
- if itmp>=0:
+ # old style (RUNOPT output)
+ itmp = search_string('NEWSOSOL', tmptxt)
+ if itmp>=0 and tmptxt[itmp].split()[0]=='NEWSOSOL':
newsosol = True
+ itmp = search_string('<use_Chebychev_solver>=', tmptxt)
+ # new style: check for output of runoptions
+ if itmp>=0 :
+ if tmptxt[itmp].split()[1][:1]=='T':
+ newsosol = True
return newsosol
@@ -728,6 +747,18 @@ def parse_kkr_outputfile(out_dict, outfile, outfile_0init, outfile_000, timing_f
msg_list.append(msg)
if debug: traceback.print_exc()
+ # get RMS info for nonco angles
+ try:
+ if nspin>1 and newsosol:
+ result = get_noco_rms(outfile, debug)
+ if len(result)>0:
+ out_dict['convergence_group']['noco_angles_rms_all_iterations'] = result[:]
+ out_dict['convergence_group']['noco_angles_rms_all_iterations_unit'] = 'degrees'
+ except:
+ msg = "Error parsing output of KKR: noco angles rms value"
+ msg_list.append(msg)
+ if debug: traceback.print_exc()
+
try:
result = get_EF(outfile)
out_dict['fermi_energy'] = result[-1]
diff --git a/tests/KKRhost/tools/run_test_03_2.sh b/tests/KKRhost/tools/run_test_03_2.sh
index 55ae599423ab6af655e6c99988764a9345a7bd08..10b87083c2709cc10a001cc72a90a8b1021c9717 100755
--- a/tests/KKRhost/tools/run_test_03_2.sh
+++ b/tests/KKRhost/tools/run_test_03_2.sh
@@ -11,5 +11,9 @@ cd ..
cd NEWSOSOL_SOCSCL0/
mpirun -np 3 ../../../kkr.x | tee out_kkr
grep -A10000 'Information on renormalization by Lloyds formula' output.000.txt > out_last.txt
-cd ../../
+cd ../
+cd NEWSOSOL_DECOUPLED_SPINS/
+mpirun -np 3 ../../../kkr.x | tee out_kkr
+grep -A10000 'Information on renormalization by Lloyds formula' output.000.txt > out_last.txt
+cd ../../
diff --git a/tests/KKRhost/tools/test_verify_results.py b/tests/KKRhost/tools/test_verify_results.py
index 9cd078a5704dff57e653c1c2cc80602de26c0b64..db5e8fc46a4bb1a0b35baed41b8f2460f53d476a 100644
--- a/tests/KKRhost/tools/test_verify_results.py
+++ b/tests/KKRhost/tools/test_verify_results.py
@@ -19,7 +19,7 @@ class Test_serial():
def test_2_Fe_slab(self):
path0 = 'test_run02_serial_1_1/'
- standard_verify(path0, rms_threshold=7*10**-8)
+ standard_verify(path0, rms_threshold=7*10**-8, debug=True)
def test_3_Si_lloyd(self):
path0 = 'test_run03_serial_1_1/'
@@ -230,7 +230,7 @@ class Test_SOC():
def test_2_Fe_slab(self):
path0 = 'test_run02.1_hybrid_1_3/'
- standard_verify(path0, rms_threshold=1*10**-8, rms_threshold_end=1*10**-8)
+ standard_verify(path0, rms_threshold=2*10**-8, rms_threshold_end=1*10**-8)
def test_3_Si_lloyd(self):
path0 = 'test_run03.1_hybrid_1_3/'
@@ -241,11 +241,16 @@ class Test_SOC():
# check convergence of both runs
standard_verify(path0+'NEWSOSOL_NOSOC/', rms_threshold=1.5*10**-6, rms_threshold_end=1.5*10**-6, neutr_threshold=8*10**-5)
standard_verify(path0+'NEWSOSOL_SOCSCL0/', rms_threshold=1.5*10**-6, rms_threshold_end=1.5*10**-6, neutr_threshold=8*10**-5)
+ standard_verify(path0+'NEWSOSOL_DECOUPLED_SPINS//', rms_threshold=1.5*10**-6, rms_threshold_end=1.5*10**-6, neutr_threshold=8*10**-5)
# cross check both runs against each other (comparing output writte to 'out_last.txt')
num, text = read_file(path0+'NEWSOSOL_NOSOC/out_last.txt')
num_ref, text_ref = read_file(path0+'NEWSOSOL_SOCSCL0/out_last.txt')
assert std(num-num_ref)<5*10**-12
assert set(text)-set(text_ref)==set()
+ # compare also to decoupled spin channels
+ num, text = read_file(path0+'NEWSOSOL_DECOUPLED_SPINS/out_last.txt')
+ assert std(num-num_ref)<5*10**-12
+ assert set(text)-set(text_ref)==set()
def test_4_Jijs_SOC(self):
paths = ['test_run04.1_hybrid_1_3/']
@@ -308,12 +313,12 @@ class Test_SOC():
# helper functions
-def standard_verify(path0, rms_threshold=10**-8, rms_threshold_end=10**-8, neutr_threshold=10**-6):
+def standard_verify(path0, rms_threshold=10**-8, rms_threshold_end=10**-8, neutr_threshold=10**-6, debug=False):
"""
wrapper for standard tests reading output and comparins rms and charge neutrality
"""
# use parser function from aiida-kkr
- success, parser_msgs, out_dict = parse_kkr_outputfile({}, path0+'out_kkr', path0+'output.0.txt', path0+'output.000.txt', path0+'out_timing.000.txt', path0+'out_potential', path0+'nonco_angle_out.dat')
+ success, parser_msgs, out_dict = parse_kkr_outputfile({}, path0+'out_kkr', path0+'output.0.txt', path0+'output.000.txt', path0+'out_timing.000.txt', path0+'out_potential', path0+'nonco_angle_out.dat', debug=debug)
pprint.pprint(parser_msgs)
pprint.pprint(out_dict)
# first check if parsing was successful
diff --git a/tests/KKRimp/clean_kkrimp_tests.sh b/tests/KKRimp/clean_kkrimp_tests.sh
index 597dc7e0796fa3484ef9932ce220e59c8e62e55f..508d46ebb6fb988e5c92fcc7c4383269175d4018 100755
--- a/tests/KKRimp/clean_kkrimp_tests.sh
+++ b/tests/KKRimp/clean_kkrimp_tests.sh
@@ -10,6 +10,7 @@ rm -rf test_case_kkrflex_host_in_host/imp/test_run_tmatnew_mpi_8
rm -rf test_case_kkrflex_host_in_host/imp/test_run_nosavewf/out
rm -rf test_case_kkrflex_host_in_host/imp/test_run_nosratrick/out
rm -rf test_case_kkrflex_host_in_host/imp/test_run_Jij/out
+rm -rf test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/out
rm -rf test_case_kkrflex_host_in_host/imp/test_run_Jij_savewf/out
rm -rf test_case_kkrflex_host_in_host/imp/test_run_Jij_nosratrick/out
rm -f test_case_kkrflex_host_in_host/imp/test_run_{Jij,Jij_nosratrick,Jij_savewf,nosavewf,nosratrick}/{ldaupot,out_*,storage_*,test_*}
diff --git a/tests/KKRimp/kkrimp_run_tests_manual.sh b/tests/KKRimp/kkrimp_run_tests_manual.sh
index c7abacacee1f89a2d023ebde9477e37748fb6d53..7d808fffa76db1262af3ef5e906376c33a288b5f 100755
--- a/tests/KKRimp/kkrimp_run_tests_manual.sh
+++ b/tests/KKRimp/kkrimp_run_tests_manual.sh
@@ -117,6 +117,14 @@ fi
if [[ ! -f test_case_kkrflex_host_in_host/imp/test_run_Jij/out ]]; then
echo "test 12"
cd test_case_kkrflex_host_in_host/imp/test_run_Jij/
+ ln -s ../../../../kkrflex.exe_mpi kkrflex.exe
+ export OMP_NUM_THREADS=1; mpirun -np 8 ./kkrflex.exe | tee out
+ cd ../../../
+fi
+
+if [[ ! -f test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/out ]]; then
+ echo "test 12"
+ cd test_case_kkrflex_host_in_host/imp/test_run_Jij_hybrid/
ln -s ../../../../kkrflex.exe_hybrid kkrflex.exe
export OMP_NUM_THREADS=1; mpirun -np 8 ./kkrflex.exe | tee out
cd ../../../
@@ -125,7 +133,7 @@ fi
if [[ ! -f test_case_kkrflex_host_in_host/imp/test_run_Jij_savewf/out ]]; then
echo "test 13"
cd test_case_kkrflex_host_in_host/imp/test_run_Jij_savewf/
- ln -s ../../../../kkrflex.exe_hybrid kkrflex.exe
+ ln -s ../../../../kkrflex.exe_mpi kkrflex.exe
export OMP_NUM_THREADS=1; mpirun -np 8 ./kkrflex.exe | tee out
cd ../../../
fi
@@ -133,7 +141,7 @@ fi
if [[ ! -f test_case_kkrflex_host_in_host/imp/test_run_Jij_nosratrick/out ]]; then
echo "test 14"
cd test_case_kkrflex_host_in_host/imp/test_run_Jij_nosratrick/
- ln -s ../../../../kkrflex.exe_hybrid kkrflex.exe
+ ln -s ../../../../kkrflex.exe_mpi kkrflex.exe
export OMP_NUM_THREADS=1; mpirun -np 8 ./kkrflex.exe | tee out
cd ../../../
fi
diff --git a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_verify.py b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_verify.py
index f8e83ec7dd7e5c6448d4d2070e708034224452f0..41204f2d14392191c63b888a68515dd95c1e18db 100644
--- a/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_verify.py
+++ b/tests/KKRimp/test_case_kkrflex_host_in_host/imp/test_verify.py
@@ -52,10 +52,13 @@ class Tests_scf_SOC():
def test_Jij(self):
check_Jijs('test_run_Jij', refpath='host_in_host_Jijs')
- def test_Jij(self):
+ def test_Jij_hybrid(self):
+ check_Jijs('test_run_Jij_hybrid', refpath='host_in_host_Jijs')
+
+ def test_Jij_savewf(self):
check_Jijs('test_run_Jij_savewf', refpath='host_in_host_Jijs')
- def test_Jij(self):
+ def test_Jij_nosratrick(self):
check_Jijs('test_run_Jij_nosratrick', refpath='host_in_host_Jijs', sracomp=True)