From b8089f5d1d49a58be9583cc4f2c69f05c6bf45c1 Mon Sep 17 00:00:00 2001
From: Paul Baumeister <p.baumeister@fz-juelich.de>
Date: Mon, 29 Jul 2019 11:35:38 +0200
Subject: [PATCH] remove complexity for compiling KKRnano
---
source/KKRnano/source/Makefile | 41 +++++++++----------
...rns_TYPE_mod.F95 => comm_patterns_mod.F95} | 6 ++-
.../source/parallel/create_comm_patterns.sh | 8 ----
.../source/parallel/create_one_sided_comm.sh | 8 ----
.../source/parallel/create_two_sided_comm.sh | 8 ----
...mm_TYPE_mod.F95 => one_sided_comm_mod.F95} | 8 +++-
...mm_TYPE_mod.F95 => two_sided_comm_mod.F95} | 4 ++
7 files changed, 35 insertions(+), 48 deletions(-)
rename source/KKRnano/source/parallel/{comm_patterns_TYPE_mod.F95 => comm_patterns_mod.F95} (96%)
delete mode 100755 source/KKRnano/source/parallel/create_comm_patterns.sh
delete mode 100755 source/KKRnano/source/parallel/create_one_sided_comm.sh
delete mode 100755 source/KKRnano/source/parallel/create_two_sided_comm.sh
rename source/KKRnano/source/parallel/{one_sided_comm_TYPE_mod.F95 => one_sided_comm_mod.F95} (97%)
rename source/KKRnano/source/parallel/{two_sided_comm_TYPE_mod.F95 => two_sided_comm_mod.F95} (97%)
diff --git a/source/KKRnano/source/Makefile b/source/KKRnano/source/Makefile
index 05f24378b..cdfc01847 100644
--- a/source/KKRnano/source/Makefile
+++ b/source/KKRnano/source/Makefile
@@ -368,12 +368,14 @@ SRCS = $(foreach DIR,$(DIRS),$(wildcard $(DIR)/*.f))
SRCS90 = $(foreach DIR,$(DIRS),$(wildcard $(DIR)/*.f90))
SRCSFPP = $(foreach DIR,$(DIRS),$(wildcard $(DIR)/*.F))
SRCS90FPP = $(foreach DIR,$(DIRS),$(wildcard $(DIR)/*.F90))
+SRCS95TMPL = $(foreach DIR,$(DIRS),$(wildcard $(DIR)/*.F95))
# notdir extracts only filename
OBJS = $(notdir ${SRCS:.f=.o})
OBJS += $(notdir ${SRCS90:.f90=.o})
OBJS += $(notdir ${SRCSFPP:.F=.o})
OBJS += $(notdir ${SRCS90FPP:.F90=.o})
+OBJS += $(notdir ${SRCS95TMPL:.F95=.o})
.PHONY: all
all: $(PROGRAM)
@@ -387,17 +389,20 @@ $(PROGRAM): $(OBJS)
%.o: %.f90
$(FC90) $(FCFLAGS) $(EXTRA_FLAGS) $(FC90FLAGS) -c $< -o $(BUILDDIR)/$@
-%.o: %.f95
- $(FC90) $(FCFLAGS) $(EXTRA_FLAGS) $(FC90FLAGS) -c $< -o $(BUILDDIR)/$@
-
%.o: %.F
$(FC) $(FCFLAGS) $(EXTRA_FLAGS) $(PPFLAGS) $(PPFLAGS) -c $< -o $(BUILDDIR)/$@
%.o: %.F90
$(FC90) $(FCFLAGS) $(EXTRA_FLAGS) $(FC90FLAGS) $(PPFLAGS) -c $< -o $(BUILDDIR)/$@
+### Fortran-templates:
%.o: %.F95
- $(FC90) $(FCFLAGS) $(EXTRA_FLAGS) $(FC90FLAGS) $(PPFLAGS) -c $< -o $(BUILDDIR)/$@
+ sed -e 's/_TYPE/D/' $< > $(BUILDDIR)/$*.F90
+ sed -e 's/_TYPE/C/' $< >> $(BUILDDIR)/$*.F90
+ sed -e 's/_TYPE/Z/' $< >> $(BUILDDIR)/$*.F90
+ sed -e 's/_TYPE/I/' $< >> $(BUILDDIR)/$*.F90
+ $(FC90) $(FCFLAGS) $(EXTRA_FLAGS) $(FC90FLAGS) $(PPFLAGS) -c $(BUILDDIR)/$*.F90 -o $(BUILDDIR)/$@
+
.PHONY: clean
clean:
rm -f $(BUILDDIR)/*.o
@@ -407,8 +412,6 @@ clean:
.PHONY: test
test:
- @echo $(SRCS)
- @echo $(SRCS90)
@echo $(OBJS)
@echo $(VPATH)
@@ -421,31 +424,31 @@ depend:
KKRnano.o: Logging_mod.o KKRzero_mod.o PotentialConverter_mod.o KKRnanoParallel_mod.o BasisAtom_mod.o AtomicCore_mod.o RadialMeshData_mod.o main2_aux_mod.o ScatteringCalculation_mod.o Main2Arrays_mod.o KKRnano_Comm_mod.o ProcessKKRresults_mod.o InputParams_mod.o EBalanceHandler_mod.o LDAUData_mod.o TimerMpi_mod.o EnergyMesh_mod.o DimParams_mod.o CalculationData_mod.o
TruncationZone_mod.o: Main2Arrays_mod.o
-KKRmat_mod.o: ExchangeTable_mod.o two_sided_commZ_mod.o arraytest2_mod.o Logging_mod.o TimerMpi_mod.o KKROperator_mod.o one_sided_commZ_mod.o ClusterInfo_mod.o IterativeSolver_mod.o jij_calc_mod.o Truncation_mod.o SparseMatrixDescription_mod.o BCPOperator_mod.o SolverStats_mod.o InitialGuess_mod.o fillKKRMatrix_mod.o DirectSolver_mod.o
+KKRmat_mod.o: ExchangeTable_mod.o two_sided_comm_mod.o arraytest2_mod.o Logging_mod.o TimerMpi_mod.o KKROperator_mod.o one_sided_comm_mod.o ClusterInfo_mod.o IterativeSolver_mod.o jij_calc_mod.o Truncation_mod.o SparseMatrixDescription_mod.o BCPOperator_mod.o SolverStats_mod.o InitialGuess_mod.o fillKKRMatrix_mod.o DirectSolver_mod.o
ProcessKKRresults_mod.o: arraytest2_mod.o KKRnanoParallel_mod.o AtomicForce_mod.o Logging_mod.o Lloyds_formula_mod.o wrappers_mod.o brydbm_new_com_mod.o Main2Arrays_mod.o ShapefunData_mod.o EnergyResults_mod.o LDAUData_mod.o ShapeGauntCoefficients_mod.o GauntCoefficients_mod.o CalculationData_mod.o muffin_tin_zero_mod.o RadialMeshData_mod.o MadelungPotential_mod.o broyden_kkr_mod.o EnergyMesh_mod.o BasisAtom_mod.o DensityResults_mod.o Lloyd0_new_mod.o KKRresults_mod.o InputParams_mod.o TimerMpi_mod.o DimParams_mod.o BroydenData_mod.o NearField_calc_mod.o debug_morgan_mod.o total_energy_mod.o
NearField_kkr_mod.o: Constants_mod.o
NearField_calc_mod.o: RadialMeshData_mod.o NearField_com_mod.o BasisAtom_mod.o CalculationData_mod.o
NearField_mod.o: Harmonics_mod.o MadelungCalculator_mod.o Constants_mod.o NearField_kkr_mod.o
-KKRnano_Comm_mod.o: KKRnanoParallel_mod.o jij_calc_mod.o comm_patternsD_mod.o comm_patternsZ_mod.o comm_patternsC_mod.o Exceptions_mod.o
+KKRnano_Comm_mod.o: KKRnanoParallel_mod.o jij_calc_mod.o comm_patterns_mod.o Exceptions_mod.o
InputParams_mod.o: ConfigReader_mod.o
PolygonFaces_mod.o: Constants_mod.o
ShapeGeometryHelpers_mod.o: Exceptions_mod.o Constants_mod.o
ShapeStandardMesh_mod.o: Exceptions_mod.o Constants_mod.o
wrappers_mod.o: Warnings_mod.o ValenceDensity_mod.o SingleSite_mod.o BasisAtom_mod.o RadialMeshData_mod.o ShapefunData_mod.o EnergyMesh_mod.o LDAUData_mod.o ShapeGauntCoefficients_mod.o GauntCoefficients_mod.o NonCollinearMagnetism_mod.o ##AtomicCore_mod.o
-BCPOperator_mod.o: ClusterInfo_mod.o Exceptions_mod.o
+BCPOperator_mod.o: ClusterInfo_mod.o Exceptions_mod.o
CalculationData_mod.o: Exceptions_mod.o ExchangeTable_mod.o KKRnanoParallel_mod.o JelliumPotentials_mod.o LatticeVectors_mod.o TruncationZone_mod.o Main2Arrays_mod.o EnergyResults_mod.o LDAUData_mod.o ShapeGauntCoefficients_mod.o GauntCoefficients_mod.o InitialGuess_mod.o MadelungCalculator_mod.o RadialMeshData_mod.o ConstructShapes_mod.o InterpolateBasisAtom_mod.o BasisAtom_mod.o ShapefunData_mod.o DensityResults_mod.o KKRresults_mod.o InputParams_mod.o RefCluster_mod.o DimParams_mod.o ClusterInfo_mod.o BroydenData_mod.o JijData_mod.o Truncation_mod.o ChebMeshData_mod.o NonCollinearMagnetismData_mod.o
-NearField_com_mod.o: Logging_mod.o one_sided_commD_mod.o NearField_mod.o MadelungCalculator_mod.o NearField_kkr_mod.o
+NearField_com_mod.o: Logging_mod.o one_sided_comm_mod.o NearField_mod.o MadelungCalculator_mod.o NearField_kkr_mod.o
ShapeIntegrationHelpers_mod.o: Constants_mod.o
ConstructShapes_mod.o: RefCluster_mod.o ShapefunData_mod.o Voronoi_mod.o ShapeFunctions_mod.o LatticeVectors_mod.o
EnergyMesh_mod.o: EnergyMeshHelpers_mod.o
InterpolateBasisAtom_mod.o: RadialMeshData_mod.o BasisAtom_mod.o PotentialData_mod.o AtomicCoreData_mod.o
SingleSiteRef_mod.o: Harmonics_mod.o kkr_helpers_mod.o SingleSiteHelpers_mod.o Exceptions_mod.o
-IterativeSolver_mod.o: tfQMR_mod.o SolverStats_mod.o TimerMpi_mod.o
+IterativeSolver_mod.o: tfQMR_mod.o SolverStats_mod.o TimerMpi_mod.o
kloopz1_mod.o: KKROperator_mod.o ClusterInfo_mod.o BCPOperator_mod.o KKRmat_mod.o jij_calc_mod.o IterativeSolver_mod.o InitialGuess_mod.o Constants_mod.o TimerMpi_mod.o
-ShapeCriticalPoints_mod.o: Constants_mod.o ShapeGeometryHelpers_mod.o PolygonFaces_mod.o
+ShapeCriticalPoints_mod.o: Constants_mod.o ShapeGeometryHelpers_mod.o PolygonFaces_mod.o
MadelungPotential_mod.o: BasisAtom_mod.o MadelungCalculator_mod.o RadialMeshData_mod.o DensityResults_mod.o EnergyResults_mod.o CalculationData_mod.o
EBalanceHandler_mod.o: KKRnanoParallel_mod.o Exceptions_mod.o
-ShapeIntegration_mod.o: ShapeIntegrationHelpers_mod.o Constants_mod.o PolygonFaces_mod.o
+ShapeIntegration_mod.o: ShapeIntegrationHelpers_mod.o Constants_mod.o PolygonFaces_mod.o
BasisAtom_mod.o: Exceptions_mod.o RadialMeshData_mod.o ShapefunData_mod.o PotentialData_mod.o AtomicCoreData_mod.o ChebMeshData_mod.o
tfQMR_mod.o: Logging_mod.o SolverStats_mod.o KKROperator_mod.o BCPOperator_mod.o TimerMpi_mod.o
KKRresults_mod.o: DimParams_mod.o
@@ -459,8 +462,8 @@ ShapeFunctions_mod.o: PolygonFaces_mod.o ShapeCriticalPoints_mod.o Constants_mod
ConfigReader_mod.o: ConfigReaderDictionary_mod.o
KKROperator_mod.o: Truncation_mod.o ClusterInfo_mod.o fillKKRMatrix_mod.o SparseMatrixDescription_mod.o bsrmm_mod.o
Lloyd0_new_mod.o: BasisAtom_mod.o RadialMeshData_mod.o ShapefunData_mod.o EnergyMesh_mod.o LDAUData_mod.o GauntCoefficients_mod.o ValenceDensity_mod.o
-ClusterInfo_mod.o: Statistics_mod.o TruncationZone_mod.o RefCluster_mod.o two_sided_commI_mod.o ExchangeTable_mod.o
-ScatteringCalculation_mod.o: KKRnanoParallel_mod.o one_sided_commD_mod.o Constants_mod.o SingleSiteRef_mod.o arraytest2_mod.o Logging_mod.o InputParams_mod.o TruncationZone_mod.o wrappers_mod.o Main2Arrays_mod.o KKRnano_Comm_mod.o jij_calc_mod.o BCPOperator_mod.o LDAUData_mod.o one_sided_commZ_mod.o GauntCoefficients_mod.o InitialGuess_mod.o CalculationData_mod.o EBalanceHandler_mod.o EnergyMesh_mod.o KKROperator_mod.o BasisAtom_mod.o KKRresults_mod.o IterativeSolver_mod.o RefCluster_mod.o TimerMpi_mod.o DimParams_mod.o kloopz1_mod.o ClusterInfo_mod.o JijData_mod.o Truncation_mod.o two_sided_commD_mod.o ChebMeshData_mod.o NonCollinearMagnetism_mod.o
+ClusterInfo_mod.o: Statistics_mod.o TruncationZone_mod.o RefCluster_mod.o two_sided_comm_mod.o ExchangeTable_mod.o
+ScatteringCalculation_mod.o: KKRnanoParallel_mod.o Constants_mod.o SingleSiteRef_mod.o arraytest2_mod.o Logging_mod.o InputParams_mod.o TruncationZone_mod.o wrappers_mod.o Main2Arrays_mod.o KKRnano_Comm_mod.o jij_calc_mod.o BCPOperator_mod.o LDAUData_mod.o one_sided_comm_mod.o GauntCoefficients_mod.o InitialGuess_mod.o CalculationData_mod.o EBalanceHandler_mod.o EnergyMesh_mod.o KKROperator_mod.o BasisAtom_mod.o KKRresults_mod.o IterativeSolver_mod.o RefCluster_mod.o TimerMpi_mod.o DimParams_mod.o kloopz1_mod.o ClusterInfo_mod.o JijData_mod.o Truncation_mod.o two_sided_comm_mod.o ChebMeshData_mod.o NonCollinearMagnetism_mod.o
total_energy_mod.o: Quadrature_mod.o BasisAtom_mod.o RadialMeshData_mod.o ShapefunData_mod.o ShapeGauntCoefficients_mod.o
vxcgga.o: XCFunctionals_mod.o
KKRzero_mod.o: Exceptions_mod.o BrillouinZoneMesh_mod.o PositionReader_mod.o MadelungCalculator_mod.o Startb1_mod.o EnergyMesh_mod.o EnergyMeshHelpers_mod.o Lattice_mod.o BrillouinZone_mod.o ConfigReader_mod.o ConfigReaderDictionary_mod.o InputParams_mod.o Main2Arrays_mod.o DimParams_mod.o BasisAtom_mod.o ShapefunData_mod.o PotentialData_mod.o AtomicCoreData_mod.o RadialMeshData_mod.o ShapefunData_mod.o read_formatted_mod.o read_formatted_shapefun_mod.o ldauinfo_read.o ldaustart.o
@@ -494,9 +497,6 @@ EnergyMeshHelpers_mod.o: GaussWeights_mod.o Constants_mod.o
jij_calc_mod.o: Sorting_mod.o
PotentialConverter_mod.o: DimParams_mod.o BasisAtom_mod.o RadialMeshData_mod.o PotentialData_mod.o
Startb1_mod.o: RadialMeshData_mod.o BasisAtom_mod.o read_formatted_mod.o read_formatted_shapefun_mod.o InputParams_mod.o ChebMeshData_mod.o
-one_sided_commZ_mod.o: ChunkIndex_mod.o
-one_sided_commI_mod.o: ChunkIndex_mod.o
-one_sided_commD_mod.o: ChunkIndex_mod.o
RadialMeshData_mod.o: Exceptions_mod.o
read_formatted_mod.o: Exceptions_mod.o
BrillouinZone_mod.o: Exceptions_mod.o BrillouinZoneMesh_mod.o
@@ -513,9 +513,8 @@ AtomicCore_mod.o: Exceptions_mod.o Quadrature_mod.o Constants_mod.o
JelliumPotentials_mod.o: Exceptions_mod.o
DirectSolver_mod.o: Exceptions_mod.o KKROperator_mod.o fillKKRMatrix_mod.o
ExchangeTable_mod.o: ChunkIndex_mod.o
-two_sided_commZ_mod.o: ExchangeTable_mod.o
-two_sided_commD_mod.o: ExchangeTable_mod.o
-two_sided_commI_mod.o: ExchangeTable_mod.o
+one_sided_comm_mod.o: ChunkIndex_mod.o
+two_sided_comm_mod.o: ExchangeTable_mod.o
LocalAtomData_mod.o: Exceptions_mod.o RadialMeshData_mod.o ShapefunData_mod.o BasisAtom_mod.o LDAUData_mod.o JijData_mod.o RefCluster_mod.o MadelungCalculator_mod.o DensityResults_mod.o EnergyResults_mod.o KKRresults_mod.o
bsrmm_mod.o: CacheOverlap_mod.o
CacheOverlap_mod.o:
diff --git a/source/KKRnano/source/parallel/comm_patterns_TYPE_mod.F95 b/source/KKRnano/source/parallel/comm_patterns_mod.F95
similarity index 96%
rename from source/KKRnano/source/parallel/comm_patterns_TYPE_mod.F95
rename to source/KKRnano/source/parallel/comm_patterns_mod.F95
index 22580d664..80d05c522 100644
--- a/source/KKRnano/source/parallel/comm_patterns_TYPE_mod.F95
+++ b/source/KKRnano/source/parallel/comm_patterns_mod.F95
@@ -19,9 +19,11 @@
!> Module that implements common communication patterns.
!> Purpose: For use when collective communication is not possible
!> Author: Elias Rabel, 2012
+!> Paul F Baumeister, 2019
!
-!> Change only comm_patterns_T Y P E_mod.F90, then run create_comm_patterns.sh
-!> This creates the files for the different datatypes needed.
+!> The file extension .F95 indicates that sed will be applied to this source file
+!> to replace a missing template feature in Fortran.
+!> Do not use more than one name with _TYPE per line!
!
module comm_patterns_TYPE_mod
implicit none
diff --git a/source/KKRnano/source/parallel/create_comm_patterns.sh b/source/KKRnano/source/parallel/create_comm_patterns.sh
deleted file mode 100755
index 0261e06a4..000000000
--- a/source/KKRnano/source/parallel/create_comm_patterns.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-#!/bin/sh
-
-# Create files for different datatypes
-
-sed -e 's/_TYPE/Z/' comm_patterns_TYPE_mod.F95 > comm_patternsZ_mod.F90
-sed -e 's/_TYPE/D/' comm_patterns_TYPE_mod.F95 > comm_patternsD_mod.F90
-# sed -e 's/_TYPE/I/' comm_patterns_TYPE_mod.F95 > comm_patternsI_mod.F90
-sed -e 's/_TYPE/C/' comm_patterns_TYPE_mod.F95 > comm_patternsC_mod.F90
diff --git a/source/KKRnano/source/parallel/create_one_sided_comm.sh b/source/KKRnano/source/parallel/create_one_sided_comm.sh
deleted file mode 100755
index 62b0a2901..000000000
--- a/source/KKRnano/source/parallel/create_one_sided_comm.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-#!/bin/sh
-
-# Create files for different datatypes
-
-sed -e 's/_TYPE/Z/' one_sided_comm_TYPE_mod.F95 > one_sided_commZ_mod.F90
-sed -e 's/_TYPE/D/' one_sided_comm_TYPE_mod.F95 > one_sided_commD_mod.F90
-# sed -e 's/_TYPE/I/' one_sided_comm_TYPE_mod.F95 > one_sided_commI_mod.F90
-# sed -e 's/_TYPE/C/' one_sided_comm_TYPE_mod.F95 > one_sided_commC_mod.F90
diff --git a/source/KKRnano/source/parallel/create_two_sided_comm.sh b/source/KKRnano/source/parallel/create_two_sided_comm.sh
deleted file mode 100755
index af533337d..000000000
--- a/source/KKRnano/source/parallel/create_two_sided_comm.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-#!/bin/sh
-
-# Create files for different datatypes
-
-sed -e 's/_TYPE/Z/' two_sided_comm_TYPE_mod.F95 > two_sided_commZ_mod.F90
-sed -e 's/_TYPE/I/' two_sided_comm_TYPE_mod.F95 > two_sided_commI_mod.F90
-sed -e 's/_TYPE/D/' two_sided_comm_TYPE_mod.F95 > two_sided_commD_mod.F90
-# sed -e 's/_TYPE/C/' two_sided_comm_TYPE_mod.F95 > two_sided_commC_mod.F90
diff --git a/source/KKRnano/source/parallel/one_sided_comm_TYPE_mod.F95 b/source/KKRnano/source/parallel/one_sided_comm_mod.F95
similarity index 97%
rename from source/KKRnano/source/parallel/one_sided_comm_TYPE_mod.F95
rename to source/KKRnano/source/parallel/one_sided_comm_mod.F95
index 2584d40e1..62b5dab3a 100644
--- a/source/KKRnano/source/parallel/one_sided_comm_TYPE_mod.F95
+++ b/source/KKRnano/source/parallel/one_sided_comm_mod.F95
@@ -36,6 +36,12 @@
!>
!> \endverbatim
+!> Note by Paul F Baumeister, 2019
+!
+!> The file extension .F95 indicates that sed will be applied to this source file
+!> to replace a missing template feature in Fortran.
+!> Do not use more than one name with _TYPE per line!
+
#define COMMCHECK(X) if ( (X) /= 0 ) then; write(*,*) "Comm failure", X, __LINE__; STOP; endif
#define CHECK(X) if ( .not. (X) ) then; write(*,*) "FAIL: ", __LINE__; STOP; endif
@@ -209,7 +215,7 @@ endmodule ! one_sided_comm_TYPE_mod
#ifdef TEST_ONE_SIDED_COMM__TYPE__
! a test program - not compiled due to conditional compilation
-program test
+program test_one_sided_comm_TYPE
use ChunkIndex_mod, only: getRankAndLocalIndex
use one_sided_comm_TYPE_mod
implicit none
diff --git a/source/KKRnano/source/parallel/two_sided_comm_TYPE_mod.F95 b/source/KKRnano/source/parallel/two_sided_comm_mod.F95
similarity index 97%
rename from source/KKRnano/source/parallel/two_sided_comm_TYPE_mod.F95
rename to source/KKRnano/source/parallel/two_sided_comm_mod.F95
index 548c2f327..33e4c7a94 100644
--- a/source/KKRnano/source/parallel/two_sided_comm_TYPE_mod.F95
+++ b/source/KKRnano/source/parallel/two_sided_comm_mod.F95
@@ -36,6 +36,10 @@
!>
!> \endverbatim
+!> The file extension .F95 indicates that sed will be applied to this source file
+!> to replace a missing template feature in Fortran.
+!> Do not use more than one name with _TYPE per line!
+
#define NUMBERZ double complex
#define NUMBERMPIZ MPI_DOUBLE_COMPLEX
#define NUMBERC complex
--
GitLab