2014-04-17 23:50:51 +02:00
|
|
|
program H_CORE_guess
|
2015-07-03 15:07:24 +02:00
|
|
|
BEGIN_DOC
|
|
|
|
|
! Produce `H_core` MO orbital
|
|
|
|
|
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
|
|
|
|
END_DOC
|
2014-04-17 23:50:51 +02:00
|
|
|
implicit none
|
|
|
|
|
character*(64) :: label
|
|
|
|
|
mo_coef = ao_ortho_lowdin_coef
|
|
|
|
|
TOUCH mo_coef
|
2014-10-30 12:08:18 +01:00
|
|
|
label = "Guess"
|
2015-03-20 11:21:26 +01:00
|
|
|
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, &
|
2015-07-03 15:07:24 +02:00
|
|
|
size(mo_mono_elec_integral,1), &
|
|
|
|
|
size(mo_mono_elec_integral,2),label)
|
2015-01-06 19:12:17 +01:00
|
|
|
print *, 'save mos'
|
2014-04-17 23:50:51 +02:00
|
|
|
call save_mos
|
|
|
|
|
|
|
|
|
|
end
|
