mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
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)
This commit is contained in:
parent
2f6c7e4ba0
commit
bb23d6a5b5
@ -104,6 +104,9 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
|
||||
IF(do_pseudo) THEN
|
||||
ao_integrals_n_e += ao_pseudo_integrals
|
||||
ENDIF
|
||||
IF(point_charges) THEN
|
||||
ao_integrals_n_e += ao_integrals_pt_chrg
|
||||
ENDIF
|
||||
|
||||
endif
|
||||
|
||||
|
@ -43,12 +43,11 @@ python write_pt_charges.py ${EZFIO}
|
||||
qp set nuclei point_charges True
|
||||
qp run scf | tee ${EZFIO}.pt_charges.out
|
||||
energy="$(ezfio get hartree_fock energy)"
|
||||
good=-92.76613324421798
|
||||
good=-92.79920682236470
|
||||
eq $energy $good $thresh
|
||||
rm -rf $EZFIO
|
||||
}
|
||||
|
||||
|
||||
@test "H2_1" { # 1s
|
||||
run h2_1.ezfio -1.005924963288527
|
||||
}
|
||||
@ -85,6 +84,8 @@ rm -rf $EZFIO
|
||||
run hcn.ezfio -92.88717500035233
|
||||
}
|
||||
|
||||
|
||||
|
||||
@test "B-B" { # 3s
|
||||
run b2_stretched.ezfio -48.9950585434279
|
||||
}
|
||||
|
@ -206,7 +206,12 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
|
||||
enddo
|
||||
nuclear_repulsion *= 0.5d0
|
||||
if(point_charges)then
|
||||
nuclear_repulsion += pt_chrg_nuclei_interaction + pt_chrg_interaction
|
||||
print*,'bear nuclear repulsion = ',nuclear_repulsion
|
||||
print*,'adding the interaction between the nuclein and the point charges'
|
||||
print*,'to the usual nuclear repulsion '
|
||||
nuclear_repulsion += pt_chrg_nuclei_interaction
|
||||
print*,'new nuclear repulsion = ',nuclear_repulsion
|
||||
print*,'WARNING: we do not add the interaction between the point charges themselves'
|
||||
endif
|
||||
end if
|
||||
|
||||
|
@ -205,5 +205,8 @@ BEGIN_PROVIDER [ double precision, pt_chrg_nuclei_interaction]
|
||||
enddo
|
||||
print*,'Interaction between point charges and nuclei'
|
||||
print*,'pt_chrg_nuclei_interaction = ',pt_chrg_nuclei_interaction
|
||||
if(point_charges)then
|
||||
provide pt_chrg_interaction
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user