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optimize Jastrow for SCF wavefunction

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Abdallah AMMAR 2021-04-27 02:53:46 +02:00
commit ba1c326616
2 changed files with 3 additions and 5 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

2
src/PROPERTIES/properties_energy.irp.f
View File

@ -279,5 +279,3 @@ BEGIN_PROVIDER [ double precision, E_loc_zv ]
END_PROVIDER END_PROVIDER