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65 lines
1.9 KiB
Fortran
65 lines
1.9 KiB
Fortran
BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! |H| matrix on the basis of the Slater determinants defined by psi_det
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END_DOC
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integer :: i,j,k
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double precision :: hij
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call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
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print*,'Providing the H_matrix_all_dets ...'
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!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,k) &
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!$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets)
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do i =1,N_det
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do j = i, N_det
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call i_H_j(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
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H_matrix_all_dets(i,j) = hij
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H_matrix_all_dets(j,i) = hij
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enddo
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enddo
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!$OMP END PARALLEL DO
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print*,'H_matrix_all_dets done '
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, H_matrix_diag_all_dets,(N_det) ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! |H| matrix on the basis of the Slater determinants defined by psi_det
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END_DOC
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integer :: i
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double precision :: hij
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call i_H_j(psi_det(1,1,1),psi_det(1,1,1),N_int,hij)
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!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,hij) &
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!$OMP SHARED (N_det, psi_det, N_int,H_matrix_diag_all_dets)
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do i =1,N_det
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call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hij)
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H_matrix_diag_all_dets(i) = hij
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, S2_matrix_all_dets,(N_det,N_det) ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! |S^2| matrix on the basis of the Slater determinants defined by psi_det
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END_DOC
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integer :: i,j,k
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double precision :: sij
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call get_s2(psi_det(1,1,1),psi_det(1,1,1),N_int,sij)
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!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,sij,k) &
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!$OMP SHARED (N_det, psi_det, N_int,S2_matrix_all_dets)
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do i =1,N_det
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do j = i, N_det
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call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij)
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S2_matrix_all_dets(i,j) = sij
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S2_matrix_all_dets(j,i) = sij
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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