2014-06-19 17:58:45 +02:00
|
|
|
|
2014-06-25 14:58:58 +02:00
|
|
|
program scf
|
|
|
|
|
call orthonormalize_mos
|
|
|
|
|
call run
|
2014-06-19 17:58:45 +02:00
|
|
|
end
|
|
|
|
|
|
2014-06-25 14:58:58 +02:00
|
|
|
subroutine run
|
2014-06-19 17:58:45 +02:00
|
|
|
|
2014-06-25 14:58:58 +02:00
|
|
|
use bitmasks
|
2014-06-19 22:34:56 +02:00
|
|
|
implicit none
|
2014-06-25 14:58:58 +02:00
|
|
|
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
|
|
|
|
|
double precision :: E0
|
|
|
|
|
integer :: i_it, i, j, k
|
|
|
|
|
|
|
|
|
|
E0 = HF_energy
|
2014-06-19 22:34:56 +02:00
|
|
|
|
2014-06-25 14:58:58 +02:00
|
|
|
thresh_SCF = 1.d-10
|
|
|
|
|
call damping_SCF
|
|
|
|
|
mo_label = "Canonical"
|
|
|
|
|
TOUCH mo_label mo_coef
|
|
|
|
|
call save_mos
|
2014-06-19 22:34:56 +02:00
|
|
|
|
2014-06-19 17:58:45 +02:00
|
|
|
end
|
