diff --git a/bin/jast_opt.py b/bin/jast_opt.py index c13efad..d0b0c23 100755 --- a/bin/jast_opt.py +++ b/bin/jast_opt.py @@ -22,7 +22,7 @@ block_time = 20 def main(): if len(sys.argv) != 2: print("Usage: %s "%sys.argv[0]) - sys.exti(1) + sys.exit(1) filename = sys.argv[1] ezfio.set_file(filename) diff --git a/src/PROPERTIES/properties_ci.irp.f b/src/PROPERTIES/properties_ci.irp.f index f2d5323..459b1aa 100644 --- a/src/PROPERTIES/properties_ci.irp.f +++ b/src/PROPERTIES/properties_ci.irp.f @@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ] do l=1,elec_alpha_num T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j) enddo - do l=elec_alpha_num+1,elec_num + do l=1,elec_beta_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) @@ -98,7 +98,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix, (size_ci_h_matrix) ] do e=1,elec_alpha_num g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n) enddo - do e=elec_alpha_num+1,elec_num + do e=1,elec_beta_num g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n) enddo T = g @@ -117,7 +117,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix, (size_ci_h_matrix) ] det_alpha_grad_lapl(3,e,m) * jast_grad_jast_inv_z(e) enddo h = 0.d0 - do e=elec_alpha_num+1,elec_num + do e=1,elec_beta_num h += & det_beta_grad_lapl(1,e,n) * jast_grad_jast_inv_x(e) + & det_beta_grad_lapl(2,e,n) * jast_grad_jast_inv_y(e) + & @@ -130,7 +130,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix, (size_ci_h_matrix) ] V -= pseudo_non_local(e)* g V += det_alpha_pseudo(e,m) * det_beta_value(n) enddo - do e=elec_alpha_num+1,elec_num + do e=1,elec_beta_num V -= pseudo_non_local(e)* g V += det_alpha_value(m) * det_beta_pseudo(e,n) enddo @@ -169,7 +169,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ] do e=1,elec_alpha_num g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n) enddo - do e=elec_alpha_num+1,elec_num + do e=1,elec_beta_num g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n) enddo T = g @@ -188,7 +188,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ] det_alpha_grad_lapl(3,e,m) * jast_grad_jast_inv_z(e) enddo h = 0.d0 - do e=elec_alpha_num+1,elec_num + do e=1,elec_beta_num h += & det_beta_grad_lapl(1,e,n) * jast_grad_jast_inv_x(e) + & det_beta_grad_lapl(2,e,n) * jast_grad_jast_inv_y(e) + & @@ -201,7 +201,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ] V -= pseudo_non_local(e)* g V += det_alpha_pseudo(e,m) * det_beta_value(n) enddo - do e=elec_alpha_num+1,elec_num + do e=1,elec_beta_num V -= pseudo_non_local(e)* g V += det_alpha_value(m) * det_beta_pseudo(e,n) enddo