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Merge branch 'master' of https://github.com/QuantumPackage/qp2

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eginer 2019-02-11 15:52:59 +01:00
commit bdb1a76855
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src/hartree_fock/hf_energy.irp.f
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@ -20,6 +20,8 @@ END_PROVIDER
END_DOC
integer :: i,j
HF_energy = nuclear_repulsion
HF_two_electron_energy = 0.d0
HF_one_electron_energy = 0.d0
do j=1,ao_num
do i=1,ao_num
HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &