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qp2/src/tc_bi_ortho/tc_hmat.irp.f

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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
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PROVIDE N_int
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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)
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!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j, htot) &
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!$OMP SHARED (N_det, psi_det, N_int,htilde_matrix_elmt_bi_ortho)
do i = 1, N_det
do j = 1, N_det
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! < J |Htilde | I >
call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
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htilde_matrix_elmt_bi_ortho(j,i) = htot
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
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! ---
BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho_tranp, (N_det,N_det)]
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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