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https://github.com/LCPQ/quantum_package
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33 lines
978 B
Fortran
33 lines
978 B
Fortran
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
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&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
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implicit none
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BEGIN_DOC
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! Null dressing vectors
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END_DOC
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dressing_column_h(:,:) = 0.d0
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dressing_column_s(:,:) = 0.d0
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integer :: i,ii,k,j,jj, l
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double precision :: f, tmp
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double precision, external :: u_dot_v
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print *, "DELTA_IJ", delta_ij(1,:10,1)
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print *, "DELTA_IJ div", delta_ij(1,:10,1) / psi_coef(dressed_column_idx(1),1)
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!stop
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do k=1,N_states
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l = dressed_column_idx(k)
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f = 1.d0/psi_coef(l,k)
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do jj = 1, n_det
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j = jj !idx_non_ref(jj)
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dressing_column_h(j,k) = delta_ij (k,jj,1) * f
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dressing_column_s(j,k) = delta_ij (k,jj,2) * f!delta_ij_s2(k,jj)
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enddo
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tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
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dressing_column_h(l,k) -= tmp * f
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tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det)
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dressing_column_s(l,k) -= tmp * f
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enddo
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!stop
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END_PROVIDER
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