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Fixed psi_coef I/O bug

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This commit is contained in:
Anthony Scemama 2017-12-08 11:49:58 +01:00
parent 2472e63bd5
commit f2da24ae4c
1 changed files with 16 additions and 6 deletions
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22
src/Determinants/determinants.irp.f
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@ -177,14 +177,15 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
integer :: i,k, N_int2
logical :: exists
double precision, allocatable :: psi_coef_read(:,:)
character*(64) :: label
PROVIDE read_wf N_det mo_label ezfio_filename
psi_coef = 0.d0
do i=1,min(N_states,psi_det_size)
psi_coef(i,i) = 1.d0
enddo
if (mpi_master) then
if (read_wf) then
call ezfio_has_determinants_psi_coef(exists)
@ -195,12 +196,21 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
exists = (label == mo_label)
endif
endif
if (exists) then
call ezfio_get_determinants_psi_coef(psi_coef)
endif
endif
if (exists) then
allocate (psi_coef_read(N_det,N_states))
call ezfio_get_determinants_psi_coef(psi_coef_read)
do k=1,N_states
do i=1,N_det
psi_coef(i,k) = psi_coef_read(i,k)
enddo
enddo
deallocate(psi_coef_read)
print *, 'Read psi_coef'
endif
print *, 'Read psi_coef'
endif
IRP_IF MPI
include 'mpif.h'