diff --git a/src/mo_one_e_ints/EZFIO.cfg b/src/mo_one_e_ints/EZFIO.cfg index d58b3da1..ca4dabf4 100644 --- a/src/mo_one_e_ints/EZFIO.cfg +++ b/src/mo_one_e_ints/EZFIO.cfg @@ -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 diff --git a/src/mo_one_e_ints/orthonormalize.irp.f b/src/mo_one_e_ints/orthonormalize.irp.f index c7cfbd90..ca382535 100644 --- a/src/mo_one_e_ints/orthonormalize.irp.f +++ b/src/mo_one_e_ints/orthonormalize.irp.f @@ -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 diff --git a/src/scf_utils/EZFIO.cfg b/src/scf_utils/EZFIO.cfg index d69e278b..ca667bcf 100644 --- a/src/scf_utils/EZFIO.cfg +++ b/src/scf_utils/EZFIO.cfg @@ -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