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54 lines
1.4 KiB
Fortran
54 lines
1.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, ci_overlap_psidet, (size_ci_overlap_psidet) ]
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implicit none
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BEGIN_DOC
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! < Phi_0 | det(j) >
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!
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! Dimensions : det_num
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END_DOC
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integer :: i, j, k
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do k=1,det_num
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i = det_coef_matrix_rows(k)
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j = det_coef_matrix_columns(k)
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ci_overlap_psidet(k) = det_alpha_value(i)*det_beta_value (j)*psidet_inv
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enddo
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ci_overlap_psidet_min = min(ci_overlap_psidet_min,minval(ci_overlap_psidet))
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ci_overlap_psidet_max = max(ci_overlap_psidet_max,maxval(ci_overlap_psidet))
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SOFT_TOUCH ci_overlap_psidet_min ci_overlap_psidet_max
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ]
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implicit none
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BEGIN_DOC
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! < Phi_0 | det(j) >
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!
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! Dimensions : det_num
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END_DOC
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integer :: i, j, k, l
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double precision :: T, tmp
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do k=1,det_num
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i = det_coef_matrix_rows(k)
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j = det_coef_matrix_columns(k)
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T = 0.d0
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do l=1,elec_alpha_num
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T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j)
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enddo
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do l=elec_beta_num+1,elec_num
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T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i)
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enddo
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ci_h_psidet(k) = -0.5d0*T + E_pot * det_alpha_value(i)*det_beta_value (j)
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ci_h_psidet(k) *= psidet_inv
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enddo
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ci_h_psidet_min = min(ci_h_psidet_min,minval(ci_h_psidet))
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ci_h_psidet_max = max(ci_h_psidet_max,maxval(ci_h_psidet))
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SOFT_TOUCH ci_h_psidet_min ci_h_psidet_max
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END_PROVIDER
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