LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

Moved parameter of EZFIO

Browse Source
This commit is contained in:
Anthony Scemama 2020-11-11 01:39:39 +01:00
parent 50bc1b0d3c
commit 69dfa85277
3 changed files with 8 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
src/mo_one_e_ints/EZFIO.cfg
View File

@ -47,3 +47,10 @@ type: Disk_access
doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ] doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: None default: None
[restore_symm]
type: logical
doc: If true, try to find symmetry in the MO coefficient matrices
interface: ezfio,provider,ocaml
default: True

2
src/mo_one_e_ints/orthonormalize.irp.f
View File

@ -8,7 +8,7 @@ subroutine orthonormalize_mos
call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10) call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
enddo enddo
if (restore_symm) then 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 endif
SOFT_TOUCH mo_coef SOFT_TOUCH mo_coef
end end

6
src/scf_utils/EZFIO.cfg
View File

@ -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 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 interface: ezfio,provider,ocaml
default: False default: False
[restore_symm]
type: logical
doc: If true, try to find symmetry in the MO coefficient matrices
interface: ezfio,provider,ocaml
default: True