PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-01-11 13:38:18 +01:00
Code Releases Activity

fixed problem with truncated mo_coef_imag save

Browse Source
This commit is contained in:
Kevin Gasperich 2020-01-27 13:38:29 -06:00
parent 5eb1c17614
commit 394b6ce404
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/mo_basis/utils.irp.f
View File

@ -83,7 +83,7 @@ subroutine save_mos_truncated(n)
call ezfio_set_mo_basis_mo_class(mo_class) call ezfio_set_mo_basis_mo_class(mo_class)
if (is_periodic) then if (is_periodic) then
buffer = 0.d0 buffer = 0.d0
do j = 1, mo_num do j = 1, n
do i = 1, ao_num do i = 1, ao_num
buffer(i,j) = mo_coef_imag(i,j) buffer(i,j) = mo_coef_imag(i,j)
enddo enddo