mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 15:53:42 +02:00
54 lines
969 B
Fortran
54 lines
969 B
Fortran
![]() |
program compute_deltamu_right
|
||
|
|
||
|
implicit none
|
||
|
|
||
|
my_grid_becke = .True.
|
||
|
my_n_pt_r_grid = 30
|
||
|
my_n_pt_a_grid = 50
|
||
|
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(:,:)
|
||
|
|
||
|
print *, j1b_type
|
||
|
print *, j1b_pen
|
||
|
print *, mu_erf
|
||
|
|
||
|
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 subroutine delta_right
|
||
|
|
||
|
! ---
|
||
|
|