mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-27 07:32:15 +02:00
127 lines
3.3 KiB
Fortran
127 lines
3.3 KiB
Fortran
use bitmasks
|
|
|
|
BEGIN_PROVIDER [ integer, N_det_generators_restart ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of determinants in the wave function
|
|
END_DOC
|
|
logical :: exists
|
|
character*64 :: label
|
|
integer, save :: ifirst = 0
|
|
!if(ifirst == 0)then
|
|
PROVIDE ezfio_filename
|
|
call ezfio_has_determinants_n_det(exists)
|
|
print*,'exists = ',exists
|
|
if(.not.exists)then
|
|
print*,'The OSOCI needs a restart WF'
|
|
print*,'There are none in the EZFIO file ...'
|
|
print*,'Stopping ...'
|
|
stop
|
|
endif
|
|
print*,'passed N_det_generators_restart'
|
|
call ezfio_get_determinants_n_det(N_det_generators_restart)
|
|
ASSERT (N_det_generators_restart > 0)
|
|
ifirst = 1
|
|
!endif
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_restart, (N_int,2,psi_det_size) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), ref_generators_restart, (N_int,2) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
|
! is empty
|
|
END_DOC
|
|
integer :: i
|
|
logical :: exists
|
|
character*64 :: label
|
|
|
|
integer, save :: ifirst = 0
|
|
!if(ifirst == 0)then
|
|
provide N_det_generators_restart
|
|
if(.True.)then
|
|
call ezfio_has_determinants_N_int(exists)
|
|
if (exists) then
|
|
call ezfio_has_determinants_bit_kind(exists)
|
|
if (exists) then
|
|
call ezfio_has_determinants_N_det(exists)
|
|
if (exists) then
|
|
call ezfio_has_determinants_N_states(exists)
|
|
if (exists) then
|
|
call ezfio_has_determinants_psi_det(exists)
|
|
endif
|
|
endif
|
|
endif
|
|
endif
|
|
|
|
if(.not.exists)then
|
|
print*,'The OSOCI needs a restart WF'
|
|
print*,'There are none in the EZFIO file ...'
|
|
print*,'Stopping ...'
|
|
stop
|
|
endif
|
|
print*,'passed psi_det_generators_restart'
|
|
|
|
call read_dets(psi_det_generators_restart,N_int,N_det_generators_restart)
|
|
do i = 1, N_int
|
|
ref_generators_restart(i,1) = psi_det_generators_restart(i,1,1)
|
|
ref_generators_restart(i,2) = psi_det_generators_restart(i,2,1)
|
|
enddo
|
|
endif
|
|
ifirst = 1
|
|
!endif
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, psi_coef_generators_restart, (psi_det_size,N_states_diag) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
|
! is empty
|
|
END_DOC
|
|
|
|
integer :: i,k, N_int2
|
|
logical :: exists
|
|
double precision, allocatable :: psi_coef_read(:,:)
|
|
character*(64) :: label
|
|
|
|
integer, save :: ifirst = 0
|
|
!if(ifirst == 0)then
|
|
psi_coef_generators_restart = 0.d0
|
|
do i=1,N_states_diag
|
|
psi_coef_generators_restart(i,i) = 1.d0
|
|
enddo
|
|
|
|
call ezfio_has_determinants_psi_coef(exists)
|
|
|
|
if(.not.exists)then
|
|
print*,'The OSOCI needs a restart WF'
|
|
print*,'There are none in the EZFIO file ...'
|
|
print*,'Stopping ...'
|
|
stop
|
|
endif
|
|
print*,'passed psi_coef_generators_restart'
|
|
|
|
if (exists) then
|
|
|
|
allocate (psi_coef_read(N_det_generators_restart,N_states))
|
|
call ezfio_get_determinants_psi_coef(psi_coef_read)
|
|
do k=1,N_states
|
|
do i=1,N_det_generators_restart
|
|
psi_coef_generators_restart(i,k) = psi_coef_read(i,k)
|
|
enddo
|
|
enddo
|
|
deallocate(psi_coef_read)
|
|
|
|
endif
|
|
ifirst = 1
|
|
!endif
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|