Commit 7fe7f4c8 authored by Elisa Rebolini's avatar Elisa Rebolini
Browse files

Implementation of the density matrix

Serial and OMP version
parent dd087d8b
Pipeline #13614 failed with stage
in 15 minutes and 2 seconds
......@@ -100,13 +100,18 @@ if(ENABLE_MPI)
endif()
endif()
#===============================================
include(RelaxSE_Sources)
include(RelaxSE_dens)
if(ENABLE_DEV)
add_definitions(-DVAR_DEV)
include(RelaxSE_dev)
endif()
# Common Libraries
#===============================================
add_library(RelaxSE_common
${RELAXSE_COMMON})
......@@ -161,10 +166,12 @@ add_dependencies(RelaxSE_lib RelaxSE_common)
if(ENABLE_DEV)
add_library(RelaxSE_prop
${RELAXSE_SOURCES_prop}
${RELAXSE_dens}
${RELAXSE_dev})
else()
add_library(RelaxSE_prop
${RELAXSE_SOURCES_prop})
${RELAXSE_SOURCES_prop}
${RELAXSE_dens})
endif()
if (ENABLE_NOGEN)
......
set(RELAXSE_dens
src/dens/dens.F90
src/dens/dens_act.F90
src/dens/dens_part.F90
src/dens/dens_trou.F90
src/dens/dens_exdiag_tp.F90
src/dens/dens_exdiag_ap.F90
src/dens/dens_exdiag_ta.F90
#src/dens/verif_dens.F90
)
set(RELAXSE_dev
src/generator/dev/dens.F90
src/generator/dev/dens_act.F90
src/generator/dev/dens_part.F90
src/generator/dev/dens_trou.F90
src/generator/dev/dens_exdiag_tp.F90
src/generator/dev/dens_exdiag_ap.F90
src/generator/dev/dens_exdiag_ta.F90
src/generator/dev/verif_dens.F90
)
set(RELAXSE_dev(
)
......@@ -65,7 +65,7 @@ if(ENABLE_MPI)
add_runtest(CuO_03450_smallbatch_noMPIload)
endif()
if(ENABLE_DEV)
add_test(
NAME prop_CuO_02204
......@@ -90,5 +90,8 @@ if(ENABLE_DEV)
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 ${CMAKE_BINARY_DIR}/test/prop_CuO_03450)
if(ENABLE_DEV)
endif()
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......@@ -43,10 +43,8 @@ Program proprietes
use gener_monos
use utils_char
use utils_wrt
#ifdef VAR_DEV
use densite
! use density_matrix
#endif
!$ use OMP_LIB
!!$ -------- Donnes locales -----------------------------------
......@@ -96,11 +94,11 @@ Program proprietes
CHARACTER(LEN=5) :: zone
INTEGER,DIMENSION(8) :: values
#ifdef VAR_DEV
!#ifdef VAR_DEV
integer :: iorb1, iorb2, norb
real(kind=kd_dble), allocatable :: rho(:, :)
real(kind=kd_dble), allocatable :: WF(:)
#endif
!#endif
!!$============================================================
!!$ -------- Code ---------------------------------------------
......@@ -290,13 +288,11 @@ Program proprietes
write(f_output,*)
n=len("One particule density matrices")
call wrt_mess(f_output,n,"One particule density matrices")
#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)
write(f_output,*)
write(f_output,*)
#endif
end select
end do
......
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