PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-03 20:53:54 +01:00
Code Releases Activity

added the keyword to minimize tc angles at the end of TC SCF

Browse Source
This commit is contained in:
eginer 2024-03-15 15:40:18 +01:00
parent 88cf5d23f1
commit cfdaf722df
2 changed files with 8 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
plugins/local/tc_keywords/EZFIO.cfg
View File

@ -280,3 +280,8 @@ doc: approach used to evaluate TC integrals [ analytic | numeric | semi-analytic
interface: ezfio,ocaml,provider interface: ezfio,ocaml,provider
default: semi-analytic default: semi-analytic
[minimize_lr_angles]
type: logical
doc: If |true|, you minimize the angle between the left and right vectors associated to degenerate orbitals
interface: ezfio,provider,ocaml
default: False

4
plugins/local/tc_scf/tc_scf.irp.f
View File

@ -78,7 +78,9 @@ program tc_scf
! TODO ! TODO
! rotate angles in separate code only if necessary ! rotate angles in separate code only if necessary
!call minimize_tc_orb_angles() if(minimize_lr_angles)then
call minimize_tc_orb_angles()
endif
call print_energy_and_mos(good_angles) call print_energy_and_mos(good_angles)
endif endif