mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-12-02 10:38:23 +01:00
Minor changes
This commit is contained in:
parent
2b824c1215
commit
25ef42fa55
@ -36,3 +36,4 @@ END_SHELL
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user