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https://github.com/LCPQ/quantum_package
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57 lines
1.7 KiB
Fortran
57 lines
1.7 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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integer :: degree(N_det),idx(0:N_det)
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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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!$OMP PARALLEL DO SCHEDULE(GUIDED) PRIVATE(i,j,hij,degree,idx,k) &
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!$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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! call get_excitation_degree_vector(psi_det,psi_det(1,1,i),degree,N_int,N_det,idx)
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! do k =1, idx(0)
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! j = idx(k)
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! if(j.lt.i)cycle
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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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!$OMP END PARALLEL DO
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END_PROVIDER
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subroutine provide_big_matrix_stored_with_current_dets(sze,dets_in,big_matrix_stored)
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use bitmasks
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integer, intent(in) :: sze
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integer(bit_kind), intent(in) :: dets_in(N_int,2,sze)
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double precision, intent(out) :: big_matrix_stored(sze,sze)
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integer :: i,j,k
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double precision :: hij
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integer :: degree(N_det),idx(0:N_det)
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call i_H_j(dets_in(1,1,1),dets_in(1,1,1),N_int,hij)
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print*, 'providing big_matrix_stored'
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print*, n_det_max_stored
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!$OMP PARALLEL DO SCHEDULE(GUIDED) PRIVATE(i,j,hij,degree,idx,k) &
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!$OMP SHARED (sze, dets_in, N_int,big_matrix_stored)
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do i =1,sze
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! call get_excitation_degree_vector(dets_in,dets_in(1,1,i),degree,N_int,sze,idx)
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! do k =1, idx(0)
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! j = idx(k)
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do j = i, sze
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if(j.lt.i)cycle
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call i_H_j(dets_in(1,1,i),dets_in(1,1,j),N_int,hij)
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big_matrix_stored(i,j) = hij
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big_matrix_stored(j,i) = hij
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enddo
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enddo
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!$OMP END PARALLEL DO
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print*, 'big_matrix_stored provided !!'
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end
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