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qmcchem
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Minor changes

This commit is contained in:
Anthony Scemama 2022-02-09 15:20:45 +01:00
parent 2b824c1215
commit 25ef42fa55
2 changed files with 11 additions and 4 deletions
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1
src/MAIN/vmc_test.irp.f
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@ -36,3 +36,4 @@ END_SHELL
end

14
src/PROPERTIES/properties_ci.irp.f
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@ -352,7 +352,7 @@ BEGIN_PROVIDER [ double precision, ci_dress_opt ]
SOFT_TOUCH ci_dress_opt_min ci_dress_opt_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_dress_Htilde, (size_ci_dress) ]
BEGIN_PROVIDER [ double precision, ci_dress_Htilde, (size_ci_dress_htilde) ]
implicit none
BEGIN_DOC
! < det(i) e^{-J} |H| Psi >
@ -369,12 +369,15 @@ BEGIN_PROVIDER [ double precision, ci_dress_Htilde, (size_ci_dress) ]
i = det_coef_matrix_rows(k)
j = det_coef_matrix_columns(k)
f = det_alpha_value(i)*det_beta_value(j) * psi_value_inv * jast_value_inv
ci_dress(k) = dE * f
ci_dress_Htilde(k) = dE * f
enddo
ci_dress_Htilde_min = min(ci_dress_Htilde_min,minval(ci_dress_Htilde))
ci_dress_Htilde_max = max(ci_dress_Htilde_max,maxval(ci_dress_Htilde))
SOFT_TOUCH ci_dress_Htilde_min ci_dress_Htilde_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_dress_H, (size_ci_dress) ]
BEGIN_PROVIDER [ double precision, ci_dress_H, (size_ci_dress_h) ]
implicit none
BEGIN_DOC
! < det(i) e^{-J} |H| Psi >
@ -390,8 +393,11 @@ BEGIN_PROVIDER [ double precision, ci_dress_H, (size_ci_dress) ]
i = det_coef_matrix_rows(k)
j = det_coef_matrix_columns(k)
f = det_alpha_value(i)*det_beta_value(j) * psi_value_inv * jast_value_inv
ci_dress(k) = E_noJ * f
ci_dress_h(k) = E_noJ * f
enddo
ci_dress_h_min = min(ci_dress_h_min,minval(ci_dress_h))
ci_dress_h_max = max(ci_dress_h_max,maxval(ci_dress_h))
SOFT_TOUCH ci_dress_h_min ci_dress_h_max
END_PROVIDER