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Added properties_ci

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Anthony Scemama 2020-04-14 18:19:51 +02:00
parent 0eb72b9bce
commit 61d746713e
1 changed files with 53 additions and 0 deletions
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src/PROPERTIES/properties_ci.irp.f Normal file
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BEGIN_PROVIDER [ double precision, ci_overlap_psidet, (size_ci_overlap_psidet) ]
implicit none
BEGIN_DOC
! < Phi_0 | det(j) >
!
! Dimensions : det_num
END_DOC
integer :: i, j, k
do k=1,det_num
i = det_coef_matrix_rows(k)
j = det_coef_matrix_columns(k)
ci_overlap_psidet(k) = det_alpha_value(i)*det_beta_value (j)*psidet_inv
enddo
ci_overlap_psidet_min = min(ci_overlap_psidet_min,minval(ci_overlap_psidet))
ci_overlap_psidet_max = max(ci_overlap_psidet_max,maxval(ci_overlap_psidet))
SOFT_TOUCH ci_overlap_psidet_min ci_overlap_psidet_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ]
implicit none
BEGIN_DOC
! < Phi_0 | det(j) >
!
! Dimensions : det_num
END_DOC
integer :: i, j, k, l
double precision :: T, tmp
do k=1,det_num
i = det_coef_matrix_rows(k)
j = det_coef_matrix_columns(k)
T = 0.d0
do l=1,elec_alpha_num
T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j)
enddo
do l=elec_beta_num+1,elec_num
T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i)
enddo
ci_h_psidet(k) = -0.5d0*T + E_pot * det_alpha_value(i)*det_beta_value (j)
ci_h_psidet(k) *= psidet_inv
enddo
ci_h_psidet_min = min(ci_h_psidet_min,minval(ci_h_psidet))
ci_h_psidet_max = max(ci_h_psidet_max,maxval(ci_h_psidet))
SOFT_TOUCH ci_h_psidet_min ci_h_psidet_max
END_PROVIDER