mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-15 00:38:34 +02:00
96 lines
1.8 KiB
Fortran
96 lines
1.8 KiB
Fortran
program save_bitcpsileft_for_qmcchem
|
|
|
|
implicit none
|
|
|
|
read_wf = .True.
|
|
TOUCH read_wf
|
|
|
|
call main()
|
|
|
|
end
|
|
|
|
|
|
subroutine main()
|
|
|
|
implicit none
|
|
integer :: iunit
|
|
logical :: exists
|
|
double precision :: e_ref
|
|
|
|
print *, ' '
|
|
print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~'
|
|
print *, ' call save_for_qmcchem before '
|
|
print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~'
|
|
print *, ' '
|
|
|
|
call write_lr_spindeterminants()
|
|
|
|
e_ref = 0.d0
|
|
iunit = 13
|
|
open(unit=iunit, file=trim(ezfio_filename)//'/simulation/e_ref', action='write')
|
|
|
|
call ezfio_has_fci_energy_pt2(exists)
|
|
if(.not.exists) then
|
|
|
|
call ezfio_has_fci_energy(exists)
|
|
if(.not.exists) then
|
|
|
|
call ezfio_has_cisd_energy(exists)
|
|
if(.not.exists) then
|
|
|
|
call ezfio_has_tc_scf_bitc_energy(exists)
|
|
if(exists) then
|
|
call ezfio_get_tc_scf_bitc_energy(e_ref)
|
|
endif
|
|
|
|
else
|
|
call ezfio_get_cisd_energy(e_ref)
|
|
endif
|
|
|
|
else
|
|
call ezfio_get_fci_energy(e_ref)
|
|
endif
|
|
|
|
else
|
|
call ezfio_get_fci_energy_pt2(e_ref)
|
|
endif
|
|
|
|
write(iunit,*) e_ref
|
|
|
|
close(iunit)
|
|
|
|
end subroutine main
|
|
|
|
! --
|
|
|
|
subroutine write_lr_spindeterminants()
|
|
|
|
use bitmasks
|
|
|
|
implicit none
|
|
|
|
integer :: k, l
|
|
double precision, allocatable :: buffer(:,:)
|
|
|
|
PROVIDE psi_bitcleft_bilinear_matrix_values
|
|
|
|
print *, ' saving left determinants'
|
|
print *, ' assuming save_for_qmc called before to save right determinants'
|
|
print *, ' N_det = ', N_det
|
|
print *, ' N_states = ', N_states
|
|
|
|
allocate(buffer(N_det,N_states))
|
|
do l = 1, N_states
|
|
do k = 1, N_det
|
|
buffer(k,l) = psi_bitcleft_bilinear_matrix_values(k,l)
|
|
enddo
|
|
enddo
|
|
|
|
call ezfio_set_spindeterminants_psi_left_coef_matrix_values(buffer)
|
|
deallocate(buffer)
|
|
|
|
end subroutine write_lr_spindeterminants
|
|
|
|
! ---
|
|
|