From 32604ab2b97e6ebd0a0d26a7a096d8ff65079780 Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Tue, 2 Aug 2016 18:44:36 +0200 Subject: [PATCH] Added PTOXML test. Works. Worked only after explicitly initializing the irrelevant parts of the el0 array in r_inpXML. Otherwise a "floating invalid" error showed up in enpara, line 217. --- io/r_inpXML.F90 | 2 + tests/CMakeLists.txt | 2 +- tests/tests/PTO/test.desc | 7 ++- tests/tests/PTOXML/files/inp.xml | 73 ++++++++++++++++++++++++++++++++ tests/tests/PTOXML/files/sym.out | 33 +++++++++++++++ tests/tests/PTOXML/test.desc | 10 +++++ tests/tests/PTOXML/test.run1 | 14 ++++++ 7 files changed, 136 insertions(+), 5 deletions(-) create mode 100644 tests/tests/PTOXML/files/inp.xml create mode 100644 tests/tests/PTOXML/files/sym.out create mode 100644 tests/tests/PTOXML/test.desc create mode 100644 tests/tests/PTOXML/test.run1 diff --git a/io/r_inpXML.F90 b/io/r_inpXML.F90 index 5f8010a9..6882ea84 100644 --- a/io/r_inpXML.F90 +++ b/io/r_inpXML.F90 @@ -1317,6 +1317,8 @@ SUBROUTINE r_inpXML(& ALLOCATE(enpara%lchange(0:atoms%lmaxd,atoms%ntype,input%jspins)) ALLOCATE(atoms%l_dulo(atoms%nlod,atoms%ntype)) ! For what is this? + enpara%el0 = 0.0 + enpara%ello0 = 0.0 enpara%lchange = .FALSE. dimension%nstd = 29 diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index da902c93..8bb6e846 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -1,6 +1,6 @@ enable_testing() -set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct_LOXML Fe_bct Fe_bctXML NiO_ldau NiO_ldauXML PTO Fe_fcc) +set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct_LOXML Fe_bct Fe_bctXML NiO_ldau NiO_ldauXML PTO PTOXML Fe_fcc) set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML) set(Testdirs_SOC Bi2Te3 Fe_1l_SOC PTO-SOC Fe_bct_SOC) diff --git a/tests/tests/PTO/test.desc b/tests/tests/PTO/test.desc index 495e683b..b4cec25b 100644 --- a/tests/tests/PTO/test.desc +++ b/tests/tests/PTO/test.desc @@ -1,11 +1,10 @@ $test_name="PTO one iteration with LOs"; $test_code="Fleur"; %test_requirements=("SOC",0,"complex",1); -$test_stages=2; +$test_stages=1; $test_desc=< + + + PTO + + + + + + + + + + + + + + + + + + 7.478561680000 + 7.987106080000 + + + + + + + + + + + + + + + + + + + + + + + + + .000000000000/2.000000000000 .000000000000/2.000000000000 1.000000000000/2.000000000000 + + + + .500000000000 .500000000000 .035000000000 + + + + .500000000000 .000000000000 .113000000000 + .000000000000 .500000000000 .113000000000 + + + + .500000000000 .500000000000 -.396000000000 + + + + + + + + + + + + diff --git a/tests/tests/PTOXML/files/sym.out b/tests/tests/PTOXML/files/sym.out new file mode 100644 index 00000000..163ce0c7 --- /dev/null +++ b/tests/tests/PTOXML/files/sym.out @@ -0,0 +1,33 @@ + 8 8 T ! nop,nop2,symor +! 1 + 1 0 0 0.00000 + 0 1 0 0.00000 + 0 0 1 0.00000 +! 2 + -1 0 0 0.00000 + 0 1 0 0.00000 + 0 0 1 0.00000 +! 3 + 1 0 0 0.00000 + 0 -1 0 0.00000 + 0 0 1 0.00000 +! 4 + -1 0 0 0.00000 + 0 -1 0 0.00000 + 0 0 1 0.00000 +! 5 + 0 -1 0 0.00000 + -1 0 0 0.00000 + 0 0 1 0.00000 +! 6 + 0 -1 0 0.00000 + 1 0 0 0.00000 + 0 0 1 0.00000 +! 7 + 0 1 0 0.00000 + -1 0 0 0.00000 + 0 0 1 0.00000 +! 8 + 0 1 0 0.00000 + 1 0 0 0.00000 + 0 0 1 0.00000 diff --git a/tests/tests/PTOXML/test.desc b/tests/tests/PTOXML/test.desc new file mode 100644 index 00000000..87a169a9 --- /dev/null +++ b/tests/tests/PTOXML/test.desc @@ -0,0 +1,10 @@ +$test_name="PTO one iteration with LOs (XML codepath)"; +$test_code="Fleur"; +%test_requirements=("SOC",0,"complex",1); +$test_stages=1; +$test_desc=<