diff --git a/src/MAIN/vmc_test.irp.f b/src/MAIN/vmc_test.irp.f index fb54a9b..91e1663 100644 --- a/src/MAIN/vmc_test.irp.f +++ b/src/MAIN/vmc_test.irp.f @@ -36,3 +36,4 @@ END_SHELL end + diff --git a/src/PROPERTIES/properties_ci.irp.f b/src/PROPERTIES/properties_ci.irp.f index ab9c338..ef72e46 100644 --- a/src/PROPERTIES/properties_ci.irp.f +++ b/src/PROPERTIES/properties_ci.irp.f @@ -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