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https://github.com/QuantumPackage/qp2.git
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76 lines
1.5 KiB
Fortran
76 lines
1.5 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
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BEGIN_DOC
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!
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! htilde_matrix_elmt_bi_ortho(j,i) = <J| H^tilde |I>
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!
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! WARNING !!!!!!!!! IT IS NOT HERMITIAN !!!!!!!!!
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!
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END_DOC
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implicit none
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integer :: i, j
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double precision :: t1, t2
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double precision :: htot
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PROVIDE N_int
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PROVIDE psi_det
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PROVIDE three_e_3_idx_term
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if(noL_standard) then
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PROVIDE noL_0e
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PROVIDE noL_1e
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PROVIDE noL_2e
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endif
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print *, ' PROVIDING htilde_matrix_elmt_bi_ortho ...'
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call wall_time(t1)
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call provide_all_three_ints_bi_ortho()
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i = 1
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j = 1
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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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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, j, htot) &
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!$OMP SHARED (N_det, psi_det, N_int, htilde_matrix_elmt_bi_ortho)
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!$OMP DO
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do i = 1, N_det
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do j = 1, N_det
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! < J |Htilde | I >
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call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
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htilde_matrix_elmt_bi_ortho(j,i) = htot
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(t2)
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print *, ' wall time for htilde_matrix_elmt_bi_ortho (min) =', (t2-t1)/60.d0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho_tranp, (N_det,N_det)]
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implicit none
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integer ::i,j
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do i = 1, N_det
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do j = 1, N_det
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htilde_matrix_elmt_bi_ortho_tranp(j,i) = htilde_matrix_elmt_bi_ortho(i,j)
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enddo
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enddo
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END_PROVIDER
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! ---
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