mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 14:03:37 +01:00
51 lines
936 B
Fortran
51 lines
936 B
Fortran
program compute_deltamu_right
|
|
|
|
implicit none
|
|
|
|
my_grid_becke = .True.
|
|
PROVIDE tc_grid1_a tc_grid1_r
|
|
my_n_pt_r_grid = tc_grid1_r
|
|
my_n_pt_a_grid = tc_grid1_a
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
|
|
read_wf = .True.
|
|
touch read_wf
|
|
|
|
PROVIDE N_int
|
|
call delta_right()
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine delta_right()
|
|
|
|
implicit none
|
|
integer :: k
|
|
double precision, allocatable :: delta(:,:)
|
|
|
|
allocate( delta(N_det,N_states) )
|
|
delta = 0.d0
|
|
|
|
do k = 1, N_states
|
|
!do k = 1, 1
|
|
|
|
! get < I_left | H_mu - H | psi_right >
|
|
!call get_h_bitc_right(psi_det, psi_r_coef_bi_ortho(:,k), N_det, N_int, delta(:,k))
|
|
call get_delta_bitc_right(psi_det, psi_r_coef_bi_ortho(:,k), N_det, N_int, delta(:,k))
|
|
|
|
! order as QMCCHEM
|
|
call dset_order(delta(:,k), psi_bilinear_matrix_order, N_det)
|
|
|
|
enddo
|
|
|
|
! call ezfio_set_dmc_dress_dmc_delta_h(delta)
|
|
|
|
deallocate(delta)
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|