PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Code Releases Activity

Fixed hf_energy

Browse Source
This commit is contained in:
Anthony Scemama 2019-02-06 16:49:32 +01:00
parent 2016edd734
commit 489f9bd969
2 changed files with 3 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
bin/qp_plugins
View File

@ -86,7 +86,7 @@ def save_new_module(path, l_child):
! TODO : Put the documentation of the program here ! TODO : Put the documentation of the program here
END_DOC END_DOC
print *, 'Hello world' print *, 'Hello world'
end end
""") """)
def main(arguments): def main(arguments):

2
src/hartree_fock/hf_energy.irp.f
View File

@ -20,6 +20,8 @@ END_PROVIDER
END_DOC END_DOC
integer :: i,j integer :: i,j
HF_energy = nuclear_repulsion HF_energy = nuclear_repulsion
HF_two_electron_energy = 0.d0
HF_one_electron_energy = 0.d0
do j=1,ao_num do j=1,ao_num
do i=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) & HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &