mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-30 10:18:07 +01:00
Moved parameter of EZFIO
This commit is contained in:
parent
50bc1b0d3c
commit
69dfa85277
@ -47,3 +47,10 @@ type: Disk_access
|
||||
doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
|
||||
[restore_symm]
|
||||
type: logical
|
||||
doc: If true, try to find symmetry in the MO coefficient matrices
|
||||
interface: ezfio,provider,ocaml
|
||||
default: True
|
||||
|
@ -8,7 +8,7 @@ subroutine orthonormalize_mos
|
||||
call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
|
||||
enddo
|
||||
if (restore_symm) then
|
||||
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-12)
|
||||
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
|
||||
endif
|
||||
SOFT_TOUCH mo_coef
|
||||
end
|
||||
|
@ -50,9 +50,3 @@ type: logical
|
||||
doc: If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[restore_symm]
|
||||
type: logical
|
||||
doc: If true, try to find symmetry in the MO coefficient matrices
|
||||
interface: ezfio,provider,ocaml
|
||||
default: True
|
||||
|
Loading…
Reference in New Issue
Block a user