2015-04-20 16:45:06 +02:00
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BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
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2016-11-02 16:01:01 +01:00
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use bitmasks
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2015-04-20 16:45:06 +02:00
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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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2016-11-02 16:01:01 +01:00
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integer :: i,j,k
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2015-04-20 16:45:06 +02:00
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double precision :: hij
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2016-11-02 16:01:01 +01:00
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integer :: degree(N_det),idx(0:N_det)
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2015-04-20 16:45:06 +02:00
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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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2016-11-02 17:39:39 +01:00
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!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hij,degree,idx,k) &
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2015-04-20 16:45:06 +02:00
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!$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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2016-11-02 16:01:01 +01:00
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do j = i, N_det
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2015-04-20 16:45:06 +02:00
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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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END_PROVIDER
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2016-11-02 16:01:01 +01:00
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