mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-28 16:12:26 +02:00
37 lines
809 B
FortranFixed
37 lines
809 B
FortranFixed
|
BEGIN_PROVIDER [ double precision,thresh_SCF ]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Threshold on the convergence of the Hartree Fock energy
|
||
|
END_DOC
|
||
|
|
||
|
logical :: has
|
||
|
PROVIDE ezfio_filename
|
||
|
call ezfio_has_Hartree_Fock_thresh_SCF(has)
|
||
|
if (has) then
|
||
|
call ezfio_get_Hartree_Fock_thresh_SCF(thresh_SCF)
|
||
|
else
|
||
|
thresh_SCF = 1.d-10
|
||
|
call ezfio_set_Hartree_Fock_thresh_SCF(thresh_SCF)
|
||
|
endif
|
||
|
|
||
|
END_PROVIDER
|
||
|
|
||
|
BEGIN_PROVIDER [ integer ,n_it_scf_max]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Maximum number of SCF iterations
|
||
|
END_DOC
|
||
|
|
||
|
logical :: has
|
||
|
PROVIDE ezfio_filename
|
||
|
call ezfio_has_Hartree_Fock_n_it_scf_max (has)
|
||
|
if (has) then
|
||
|
call ezfio_get_Hartree_Fock_n_it_scf_max(n_it_scf_max)
|
||
|
else
|
||
|
n_it_scf_max = 30
|
||
|
call ezfio_set_Hartree_Fock_n_it_scf_max(n_it_scf_max)
|
||
|
endif
|
||
|
|
||
|
END_PROVIDER
|
||
|
|