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CI Overlap matrix

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Anthony Scemama 2020-07-14 15:07:17 +02:00
parent 4ad08c8c03
commit a4f49f04c5
1 changed files with 28 additions and 0 deletions
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src/PROPERTIES/properties_ci.irp.f
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@ -51,3 +51,31 @@ BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_overlap_matrix, (size_ci_overlap_matrix) ]
implicit none
BEGIN_DOC
! < det(i) | det(j) >
! < det(i) | det(j) >
!
! Dimensions : det_num
END_DOC
integer :: i, j, k, l, m, n
double precision :: f
do k=1,det_num
i = det_coef_matrix_rows(k)
j = det_coef_matrix_columns(k)
f = det_alpha_value(i)*det_beta_value (j)*psidet_inv*psidet_inv
do l=1,det_num
m = det_coef_matrix_rows(l)
n = det_coef_matrix_columns(l)
ci_overlap_matrix(l) = det_alpha_value(m)*det_beta_value(n) * f
enddo
enddo
ci_overlap_matrix_min = min(ci_overlap_matrix_min,minval(ci_overlap_matrix))
ci_overlap_matrix_max = max(ci_overlap_matrix_max,maxval(ci_overlap_matrix))
SOFT_TOUCH ci_overlap_matrix_min ci_overlap_matrix_max
END_PROVIDER