mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-30 10:18:07 +01:00
added the keyword to minimize tc angles at the end of TC SCF
This commit is contained in:
parent
88cf5d23f1
commit
cfdaf722df
@ -280,3 +280,8 @@ doc: approach used to evaluate TC integrals [ analytic | numeric | semi-analytic
|
||||
interface: ezfio,ocaml,provider
|
||||
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
|
||||
|
@ -78,7 +78,9 @@ program tc_scf
|
||||
|
||||
! TODO
|
||||
! 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)
|
||||
|
||||
endif
|
||||
|
Loading…
Reference in New Issue
Block a user