LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-01-09 11:43:55 +01:00
Code Releases Activity

fixed bug with Enuc in SCF energy

Browse Source
This commit is contained in:
Kevin Gasperich 2020-01-31 12:00:23 -06:00
parent 0b0a7520af
commit 5e83a2a853
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/scf_utils/fock_matrix.irp.f
View File

@ -160,7 +160,7 @@ BEGIN_PROVIDER [ double precision, SCF_energy ]
integer :: i,j integer :: i,j
if (is_periodic) then if (is_periodic) then
complex*16 :: scf_e_tmp complex*16 :: scf_e_tmp
scf_e_tmp = (0.d0,0.d0) scf_e_tmp = dcmplx(SCF_energy,0.d0)
do j=1,ao_num do j=1,ao_num
do i=1,ao_num do i=1,ao_num
scf_e_tmp += 0.5d0 * ( & scf_e_tmp += 0.5d0 * ( &