9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-17 01:55:17 +02:00

few modif in save tc-wf for qmcchem

This commit is contained in:
AbdAmmar 2023-03-31 10:32:02 +02:00
parent 6370d7fce5
commit e076975f90

View File

@ -1,5 +1,18 @@
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
@ -46,7 +59,7 @@ program save_bitcpsileft_for_qmcchem
close(iunit)
end
end subroutine main
! --
@ -61,12 +74,18 @@ subroutine write_lr_spindeterminants()
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)