71 lines
1.5 KiB
Fortran
71 lines
1.5 KiB
Fortran
BEGIN_PROVIDER [ double precision, h_dmc_row , (N_det) ]
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&BEGIN_PROVIDER [ double precision, s_dmc_row , (N_det) ]
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implicit none
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BEGIN_DOC
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! Data sampled with QMC=Chem
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END_DOC
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h_dmc_row(:) = h_dmc(:)
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s_dmc_row(:) = s_dmc(:)
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call dset_order(h_dmc_row,psi_bilinear_matrix_order_reverse,N_det)
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call dset_order(s_dmc_row,psi_bilinear_matrix_order_reverse,N_det)
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! integer :: i
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! do i=1,N_det
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! s_dmc_row(i) = psi_coef(i,1)
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! call i_h_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
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! N_det, 1, h_dmc_row(i) )
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! enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, mat_size ]
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implicit none
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BEGIN_DOC
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! Size of the matrices
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END_DOC
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mat_size = N_det+1
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, H_dmc_mat, (mat_size, mat_size) ]
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implicit none
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BEGIN_DOC
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! Hamiltonian extended with DMC data
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END_DOC
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integer :: i,j
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do j=1,N_det
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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,j), N_int, H_dmc_mat(i,j))
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enddo
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enddo
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do i=1,N_det
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call i_h_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
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N_det, 1, H_dmc_mat(i,N_det+1) )
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H_dmc_mat(N_det+1,i) = h_dmc_row(i)
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enddo
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H_dmc_mat(mat_size,mat_size) = E_dmc - nuclear_repulsion
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, S_dmc_mat, (mat_size, mat_size) ]
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implicit none
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BEGIN_DOC
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! Overlap matrix extended with DMC data
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END_DOC
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integer :: i,j
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S_dmc_mat = 0.d0
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do i=1,mat_size
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S_dmc_mat(i,i) = 1.d0
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enddo
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do i=1,N_det
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S_dmc_mat(i,N_det+1) = psi_coef(i,1)
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S_dmc_mat(N_det+1,i) = S_dmc_row(i)
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enddo
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END_PROVIDER
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