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https://github.com/QuantumPackage/qp2.git
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Fixed the pt_charges bug:
+ added the pt_charges integrals to the usual v_ne + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
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@ -104,6 +104,9 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
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IF(do_pseudo) THEN
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IF(do_pseudo) THEN
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ao_integrals_n_e += ao_pseudo_integrals
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ao_integrals_n_e += ao_pseudo_integrals
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ENDIF
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ENDIF
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IF(point_charges) THEN
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ao_integrals_n_e += ao_integrals_pt_chrg
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ENDIF
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endif
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endif
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@ -43,12 +43,11 @@ python write_pt_charges.py ${EZFIO}
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qp set nuclei point_charges True
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qp set nuclei point_charges True
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qp run scf | tee ${EZFIO}.pt_charges.out
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qp run scf | tee ${EZFIO}.pt_charges.out
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energy="$(ezfio get hartree_fock energy)"
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energy="$(ezfio get hartree_fock energy)"
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good=-92.76613324421798
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good=-92.79920682236470
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eq $energy $good $thresh
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eq $energy $good $thresh
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rm -rf $EZFIO
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rm -rf $EZFIO
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}
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}
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@test "H2_1" { # 1s
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@test "H2_1" { # 1s
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run h2_1.ezfio -1.005924963288527
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run h2_1.ezfio -1.005924963288527
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}
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}
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@ -85,6 +84,8 @@ rm -rf $EZFIO
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run hcn.ezfio -92.88717500035233
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run hcn.ezfio -92.88717500035233
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}
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}
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@test "B-B" { # 3s
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@test "B-B" { # 3s
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run b2_stretched.ezfio -48.9950585434279
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run b2_stretched.ezfio -48.9950585434279
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}
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}
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@ -206,7 +206,12 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
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enddo
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enddo
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nuclear_repulsion *= 0.5d0
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nuclear_repulsion *= 0.5d0
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if(point_charges)then
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if(point_charges)then
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nuclear_repulsion += pt_chrg_nuclei_interaction + pt_chrg_interaction
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print*,'bear nuclear repulsion = ',nuclear_repulsion
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print*,'adding the interaction between the nuclein and the point charges'
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print*,'to the usual nuclear repulsion '
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nuclear_repulsion += pt_chrg_nuclei_interaction
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print*,'new nuclear repulsion = ',nuclear_repulsion
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print*,'WARNING: we do not add the interaction between the point charges themselves'
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endif
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endif
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end if
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end if
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@ -205,5 +205,8 @@ BEGIN_PROVIDER [ double precision, pt_chrg_nuclei_interaction]
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enddo
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enddo
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print*,'Interaction between point charges and nuclei'
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print*,'Interaction between point charges and nuclei'
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print*,'pt_chrg_nuclei_interaction = ',pt_chrg_nuclei_interaction
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print*,'pt_chrg_nuclei_interaction = ',pt_chrg_nuclei_interaction
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if(point_charges)then
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provide pt_chrg_interaction
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endif
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END_PROVIDER
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END_PROVIDER
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