LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 23:25:39 +01:00
Code Releases Activity

Deactivated banned excitations

Browse Source
This commit is contained in:
Anthony Scemama 2021-06-18 12:47:27 +02:00
parent 66baf49ca6
commit b1806d517d
2 changed files with 6 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
src/mo_one_e_ints/mo_overlap.irp.f
View File

@ -1,4 +1,3 @@
BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ] BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC

6
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -296,6 +296,12 @@ end
! If true, the excitation is banned in the selection. Useful with local MOs. ! If true, the excitation is banned in the selection. Useful with local MOs.
END_DOC END_DOC
banned_excitation = .False. banned_excitation = .False.
use_banned_excitation = .False.
! DEACTIVATED
return
! DEACTIVATED
integer :: i,j, icount integer :: i,j, icount
integer(key_kind) :: idx integer(key_kind) :: idx
double precision :: tmp double precision :: tmp