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Bug corrected
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plugins/QmcChem/.gitignore
vendored
1
plugins/QmcChem/.gitignore
vendored
@ -23,3 +23,4 @@ irpf90_entities
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save_for_qmcchem
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tags
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target_pt2_qmc
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test
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@ -70,7 +70,7 @@ Documentation
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Compute an energy when a threshold is applied
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`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/target_pt2_qmc.irp.f#L1>`_
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`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/test.irp.f#L1>`_
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Undocumented
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@ -47,15 +47,15 @@ program e_curve
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psi_bilinear_matrix_values_save = psi_bilinear_matrix_values(:,1)
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do j=1,n
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i = iorder(j)
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if (i>0) then
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if (i<0) then
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do k=1,n_det
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if (psi_bilinear_matrix_columns(k) == i) then
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if (psi_bilinear_matrix_columns(k) == -i) then
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psi_bilinear_matrix_values_save(k) = 0.d0
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endif
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enddo
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else
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do k=1,n_det
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if (psi_bilinear_matrix_rows(k) == -i) then
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if (psi_bilinear_matrix_rows(k) == i) then
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psi_bilinear_matrix_values_save(k) = 0.d0
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endif
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enddo
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@ -99,15 +99,15 @@ subroutine compute_energy(psi_bilinear_matrix_values_save, E, m, norm)
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cycle
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endif
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ci = psi_bilinear_matrix_values_save(k)
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det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_columns(k))
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det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_rows(k))
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det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(k))
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det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(k))
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do l=1,n_det
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if (psi_bilinear_matrix_values_save(l) == 0.d0) then
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cycle
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endif
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cj = psi_bilinear_matrix_values_save(l)
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det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_columns(l))
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det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_rows(l))
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det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_rows(l))
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det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_columns(l))
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call i_h_j(det_i, det_j, N_int, hij)
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num = num + ci*cj*hij
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enddo
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