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qp2/plugins/local/tc_bi_ortho/compute_deltamu_right.irp.f
2024-01-15 12:02:38 +01:00

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
! ---