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https://github.com/QuantumPackage/qp2.git
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46 lines
1.3 KiB
Fortran
46 lines
1.3 KiB
Fortran
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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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! 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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END_DOC
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implicit none
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integer :: i, j
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double precision :: hmono,htwoe,hthree,htot
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PROVIDE N_int
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!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hmono, htwoe, hthree, htot) &
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!$OMP SHARED (N_det, psi_det, N_int,htilde_matrix_elmt_bi_ortho)
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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_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
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!print *, ' hmono = ', hmono
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!print *, ' htwoe = ', htwoe
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!print *, ' hthree = ', hthree
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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 PARALLEL DO
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! print*,'htilde_matrix_elmt_bi_ortho = '
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! do i = 1, min(100,N_det)
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! write(*,'(100(F16.10,X))')htilde_matrix_elmt_bi_ortho(1:min(100,N_det),i)
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! enddo
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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
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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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