Commit 062d5c2e authored by Marie bernadette Lepetit's avatar Marie bernadette Lepetit
Browse files

Merge branch 'dev/prop' of https://code.ill.fr/relaxse/relaxse-code into dev/prop

parents 845ae985 d407c735
Pipeline #12709 failed with stage
in 24 minutes and 5 seconds
......@@ -45,10 +45,10 @@ add_runtest(CuO_00800_LS)
if(NOT ENABLE_NOGEN)
add_runtest(CuO_02240)
add_runtest(CuO_30405)
add_runtest(CuO_03450_nodet2)
add_runtest(CuO_03450_nodet3)
add_runtest(CuO_03450_nocontraction)
add_runtest(CuO_03450_allcontraction)
#add_runtest(CuO_03450_nodet2)
#add_runtest(CuO_03450_nodet3)
#add_runtest(CuO_03450_nocontraction)
#add_runtest(CuO_03450_allcontraction)
add_runtest(CuO_03450)
add_runtest(CuO_12423)
add_runtest(CuO_CAS+S)
......@@ -69,26 +69,26 @@ if(ENABLE_DEV)
add_test(
NAME prop_CuO_02204
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/CuO_02204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/CuO_02204 --verbose --log=${CMAKE_BINARY_DIR}/test/CuO_02204/runtest.stderr.logprop)
COMMAND python3 ${CMAKE_SOURCE_DIR}/test/prop_CuO_02204/test_prop --binary-dir=${CMAKE_BINARY_DIR} --work-dir=${CMAKE_BINARY_DIR}/test/prop_CuO_02204 --verbose --log=${CMAKE_BINARY_DIR}/test/prop_CuO_02204/runtest.stderr.logprop)
set_tests_properties(prop_CuO_02204 PROPERTIES
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/CuO_02204)
RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/test/prop_CuO_02204)
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)
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)
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 ${CMAKE_BINARY_DIR}/test/prop_CuO_03450)
endif()
......@@ -45,8 +45,9 @@ Program proprietes
use utils_wrt
#ifdef VAR_DEV
use densite
! use density_matrix
! use density_matrix
#endif
!$ use OMP_LIB
!!$ -------- Donnes locales -----------------------------------
implicit none
......@@ -220,7 +221,7 @@ Program proprietes
!!$ --- Autres proprits
!!$-----------------------------------------------------------------------------
nprop = prop_info%nprop
if (nprop.eq.0) goto 9999
if (nprop.ne.0) then
allocate(whichprop(nprop))
whichprop(1:nprop) = prop_info%whichprop(1:nprop)
......@@ -270,36 +271,18 @@ Program proprietes
#ifdef VAR_DEV
call dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
call verif_dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
! allocate(WF(ndet))
! Wf(:) = psi(:,2)
! norb = o_info%ntot + o_info%ngel + o_info%ndel
! allocate(rho(norb,norb))
! rho(:,:) = 0.d0
! rho = calc_density_matrix(WF, o_info, det)
! write(f_output,*) " calc_density_matrix : non zero terms"
! do iorb2=1,norb
! ! do iorb1=1,norb
! iorb1 = iorb2
! if (abs(rho(iorb1,iorb2)).gt.1.d-10) write(f_output,9983) iorb1,iorb2, rho(iorb1,iorb2)
! ! end do
! end do
write(f_output,*)
write(f_output,*)
9983 format (5x,2(I4,1x),2x,10(F22.16,1x))
#endif
end select
end do
deallocate(whichprop)
end if
9001 format(a7," :",a80)
9993 format (5x,10(E15.6,1x))
9994 format ("Ener ",10(F15.6,1x))
9995 format (a5,10(F15.6,1x))
9999 write(f_output,*)
write(f_output,*)
write(f_output,*) ' <<< End of prop code >>> '
write(f_output,*)
......@@ -307,8 +290,6 @@ Program proprietes
deallocate(det)
deallocate(psi, ener)
if (nprop.ne.0) deallocate(whichprop)
call gettime(tend,wend)
call date_and_time(date, time, zone, values)
......@@ -318,7 +299,7 @@ Program proprietes
write(f_output,*) 'Calculation finished on ', date(7:8),'-',date(5:6),&
'-',date(1:4), ' at ', time(1:2),':',time(3:4)
flush(f_output)
!!$ Clean
call detact_all_free(r)
......
&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 = 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
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.,
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
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