mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-18 20:13:07 +01:00
100 lines
2.8 KiB
Fortran
100 lines
2.8 KiB
Fortran
|
|
use bitmasks
|
|
|
|
BEGIN_PROVIDER [ integer, N_det_generators_restart ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Read the wave function
|
|
END_DOC
|
|
integer :: i
|
|
integer, save :: ifirst = 0
|
|
double precision :: norm
|
|
print*, ' Providing N_det_generators_restart'
|
|
if(ifirst == 0)then
|
|
call ezfio_get_determinants_n_det(N_det_generators_restart)
|
|
ifirst = 1
|
|
else
|
|
print*,'PB in generators_restart restart !!!'
|
|
endif
|
|
call write_int(output_determinants,N_det_generators_restart,'Number of generators_restart')
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_restart, (N_int,2,N_det_generators_restart) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), ref_generators_restart, (N_int,2,N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_coef_generators_restart, (N_det_generators_restart,N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! read wf
|
|
!
|
|
END_DOC
|
|
integer :: i, k,j
|
|
integer, save :: ifirst = 0
|
|
double precision, allocatable :: psi_coef_read(:,:)
|
|
print*, ' Providing psi_det_generators_restart'
|
|
if(ifirst == 0)then
|
|
call read_dets(psi_det_generators_restart,N_int,N_det_generators_restart)
|
|
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
|
|
do k = 1, N_states
|
|
do i = 1, N_det_generators_restart
|
|
if(dabs(psi_coef_generators_restart(i,k)).gt.0.5d0)then
|
|
do j = 1, N_int
|
|
ref_generators_restart(j,1,k) = psi_det_generators_restart(j,1,i)
|
|
ref_generators_restart(j,2,k) = psi_det_generators_restart(j,2,i)
|
|
enddo
|
|
exit
|
|
endif
|
|
enddo
|
|
call debug_det(ref_generators_restart(1,1,k),N_int)
|
|
enddo
|
|
ifirst = 1
|
|
deallocate(psi_coef_read)
|
|
else
|
|
print*,'PB in generators_restart restart !!!'
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, size_select_max]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Size of the select_max array
|
|
END_DOC
|
|
size_select_max = 10000
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Memo to skip useless selectors
|
|
END_DOC
|
|
select_max = huge(1.d0)
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, N_det_generators ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,10000) ]
|
|
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (10000,N_states) ]
|
|
|
|
END_PROVIDER
|
|
|
|
subroutine update_generators_restart_coef
|
|
implicit none
|
|
call set_generators_to_generators_restart
|
|
call set_psi_det_to_generators
|
|
call diagonalize_CI
|
|
integer :: i,j,k,l
|
|
do i = 1, N_det_generators_restart
|
|
do j = 1, N_states
|
|
psi_coef_generators_restart(i,j) = psi_coef(i,j)
|
|
enddo
|
|
enddo
|
|
soft_touch psi_coef_generators_restart
|
|
provide one_body_dm_mo_alpha_generators_restart
|
|
end
|