9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 22:13:38 +01:00
qp2/plugins/local/tc_bi_ortho/tc_hmat.irp.f

54 lines
1.1 KiB
Fortran
Raw Normal View History

2023-02-07 17:07:49 +01:00
2023-09-16 00:28:18 +02:00
! ---
BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
2023-02-07 17:07:49 +01:00
BEGIN_DOC
2023-09-16 00:28:18 +02:00
!
2023-02-07 17:07:49 +01:00
! htilde_matrix_elmt_bi_ortho(j,i) = <J| H^tilde |I>
!
! WARNING !!!!!!!!! IT IS NOT HERMITIAN !!!!!!!!!
2023-09-16 00:28:18 +02:00
!
2023-02-07 17:07:49 +01:00
END_DOC
implicit none
integer :: i, j
double precision :: htot
2023-02-07 17:07:49 +01:00
2023-09-20 15:16:10 +02:00
call provide_all_three_ints_bi_ortho
2023-04-01 22:05:34 +02:00
i = 1
j = 1
call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
2023-04-01 22:05:34 +02:00
2023-09-16 00:28:18 +02:00
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j, htot) &
!$OMP SHARED (N_det, psi_det, N_int, htilde_matrix_elmt_bi_ortho)
do i = 1, N_det
do j = 1, N_det
! < J |Htilde | I >
call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
2023-02-07 17:07:49 +01:00
2023-09-16 00:28:18 +02:00
htilde_matrix_elmt_bi_ortho(j,i) = htot
2023-02-07 17:07:49 +01:00
enddo
2023-09-16 00:28:18 +02:00
enddo
!$OMP END PARALLEL DO
2023-02-07 17:07:49 +01:00
END_PROVIDER
2023-07-02 21:49:25 +02:00
! ---
BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho_tranp, (N_det,N_det)]
2023-09-16 00:28:18 +02:00
implicit none
integer ::i,j
2023-02-07 17:07:49 +01:00
do i = 1, N_det
do j = 1, N_det
htilde_matrix_elmt_bi_ortho_tranp(j,i) = htilde_matrix_elmt_bi_ortho(i,j)
enddo
enddo
END_PROVIDER
2023-09-16 00:28:18 +02:00
! ---