Commit d599f6d7 authored by Elisa Rebolini's avatar Elisa Rebolini
Browse files

test prop

parent 60037c88
Pipeline #12671 passed with stage
in 23 minutes and 25 seconds
......@@ -75,20 +75,20 @@ if(ENABLE_DEV)
add_test(
NAME prop_CuO_20204
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_20204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_20204 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_20204/runtest.stderr.logprop)
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_20204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_20204 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_20204/runtest.stderr.logprop)
set_tests_properties(prop_CuO_20204 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_20204)
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_20204)
add_test(
NAME prop_CuO_02240
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_02240/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_02240 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_02240/runtest.stderr.logprop)
NAME prop_prop_CuO_02240
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_02240/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_02240 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_02240/runtest.stderr.logprop)
set_tests_properties(prop_CuO_02240 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_02240)
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_02240)
add_test(
NAME prop_CuO_03450
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_03450/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_03450 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_03450/runtest.stderr.logprop)
NAME prop_prop_CuO_03450
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_03450/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_03450 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_03450/runtest.stderr.logprop)
set_tests_properties(prop_CuO_03450 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_03450)
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_03450)
endif()
#
#
&sassinp
prefix="cuo",
prt_cipci=.false.,
restart=.false.
lexplicitHmat = .false.,
iprint=1
&end
&infomolcasinp
nirrep=1,
ntot=8,
iIrTb(1,1) = 1,
iChTb(1,1) = 1
&end
&orbinp
norb_gel = 40,
norb_occ = 0,
norb_ligo = 2,
norb_act = 2,
norb_ligv = 4,
norb_virt = 0,
norb_del = 70
&end
&vecinp
stot=1,
sz=0,
vec_irrep=1,
nvec=2,
nref0=1,
nelact = 2
&end
&davidinp
NiterDavidson = 50,
SizeheffDavidson = 5,
tol_conv = 1.d-16,
&end
&propinp
nprop = 2,
whichprop="WF", "dens"
&end
This diff is collapsed.
#!/usr/bin/env python
import os
import sys
sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..'))
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_relaxse import Filter, TestRun
test = TestRun(__file__, sys.argv)
f = Filter()
f.add(string = ' 41 41',
abs_tolerance = 1.0e-12)
f.add(string = ' 43 44',
abs_tolerance = 1.0e-12)
f.add(string = ' 44 44',
abs_tolerance = 1.0e-12)
f.add(string = '45 42',
abs_tolerance = 1.0e-12)
f.add(string = '45 47',
abs_tolerance = 1.0e-12)
test.run(['cuo.input'], {'propout': f}, prop=True)
sys.exit(test.return_code)
#
#
&sassinp
prefix="cuo",
prt_cipci=.false.,
iprint=1
&end
&infomolcasinp
nirrep=1,
ntot=12,
iIrTb(1,1) = 1,
iChTb(1,1) = 1
&end
&orbinp
norb_gel = 38,
norb_occ = 0,
norb_ligo = 3,
norb_act = 4,
norb_ligv = 5,
norb_virt = 0,
norb_del = 68
&end
&vecinp
stot=1,
sz=0,
vec_irrep=1,
nvec=2,
nref0=19,
nelact = 4
&end
&davidinp
debug_dav = .true.
SizeheffDavidson = 10,
tol_conv = 1.d-10,
&end
&propinp
nprop = 2,
whichprop="WF","dens"
&end
42u 43d 44u 45d
42u 42d 43u 44d
42u 43u 43d 44d
42u 43d 44u 44d
42u 42d 43u 45d
42u 43u 43d 45d
42u 43d 45u 45d
42u 42d 45u 44d
42u 45u 45d 44d
42u 45d 44u 44d
45u 45d 43u 44d
45u 43u 43d 44d
45u 43d 44u 44d
42u 42d 43u 43d
42u 42d 44u 44d
42u 42d 45u 45d
43u 43d 44u 44d
43u 43d 45u 45d
44u 44d 45u 45d
This diff is collapsed.
#!/usr/bin/env python
import os
import sys
sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..'))
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_relaxse import Filter, TestRun
test = TestRun(__file__, sys.argv)
f = Filter()
f.add(string = ' 41 41',
abs_tolerance = 1.0e-10)
f.add(string = '45 42',
abs_tolerance = 1.0e-10)
f.add(string = '45 47',
abs_tolerance = 1.0e-10)
test.run(['cuo.input'], {'propout': f}, prop=True)
sys.exit(test.return_code)
#
#
&sassinp
prefix="cuo",
prt_cipci=.false.,
restart=.false.
lexplicitHmat = .false.
iprint=1,
sizebatch = 2
&end
&infomolcasinp
nirrep=1,
ntot=8,
iIrTb(1,1) = 1,
iChTb(1,1) = 1
&end
&orbinp
norb_gel = 40,
norb_occ = 2,
norb_ligo = 0,
norb_act = 2,
norb_ligv = 0,
norb_virt = 4,
norb_del = 70
&end
&vecinp
stot=1,
sz=0,
vec_irrep=1,
nvec=2,
nref0=1,
nelact = 2
&end
&davidinp
NiterDavidson = 50,
SizeheffDavidson = 5,
tol_conv =1.d-16,
&end
&propinp
nprop = 2,
whichprop="WF", "dens"
&end
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