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Bug e=elec_beta_num+1,elec_num

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Anthony Scemama 2021-02-24 14:04:36 +01:00
parent 754b8602e6
commit 2a68a494c4
2 changed files with 6 additions and 3 deletions
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6
src/PROPERTIES/properties_ci.irp.f
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@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ]
do l=1,elec_alpha_num do l=1,elec_alpha_num
T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j) T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j)
enddo enddo
do l=elec_beta_num+1,elec_num do l=elec_alpha_num+1,elec_num
T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i) T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i)
enddo enddo
ci_h_psidet(k) = -0.5d0*T + E_pot * det_alpha_value(i)*det_beta_value (j) 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 do e=1,elec_alpha_num
g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n) g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n)
enddo enddo
do e=elec_beta_num+1,elec_num do e=elec_alpha_num+1,elec_num
g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n) g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n)
enddo enddo
T = g T = g
@ -169,7 +169,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ]
do e=1,elec_alpha_num do e=1,elec_alpha_num
g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n) g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n)
enddo enddo
do e=elec_beta_num+1,elec_num do e=elec_alpha_num+1,elec_num
g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n) g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n)
enddo enddo
T = g T = g

3
src/PROPERTIES/properties_energy.irp.f
View File

@ -282,3 +282,6 @@ END_PROVIDER