mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 20:53:54 +01:00
54 lines
1.1 KiB
Fortran
54 lines
1.1 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! htilde_matrix_elmt_bi_ortho(j,i) = <J| H^tilde |I>
|
|
!
|
|
! WARNING !!!!!!!!! IT IS NOT HERMITIAN !!!!!!!!!
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j
|
|
double precision :: htot
|
|
|
|
call provide_all_three_ints_bi_ortho
|
|
|
|
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)
|
|
|
|
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j, htot) &
|
|
!$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)
|
|
|
|
htilde_matrix_elmt_bi_ortho(j,i) = htot
|
|
enddo
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho_tranp, (N_det,N_det)]
|
|
|
|
implicit none
|
|
integer ::i,j
|
|
|
|
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
|
|
|
|
! ---
|
|
|