mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-16 17:35:35 +02:00
23 lines
772 B
Fortran
23 lines
772 B
Fortran
subroutine hcore_guess
|
|
BEGIN_DOC
|
|
! Produce `H_core` MO orbital
|
|
END_DOC
|
|
implicit none
|
|
character*(64) :: label
|
|
label = "Guess"
|
|
if (is_complex) then
|
|
call mo_as_eigvectors_of_mo_matrix_complex(mo_one_e_integrals_complex, &
|
|
size(mo_one_e_integrals_complex,1), &
|
|
size(mo_one_e_integrals_complex,2),label,1,.false.)
|
|
call save_mos
|
|
SOFT_TOUCH mo_coef_complex mo_label
|
|
|
|
else
|
|
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
|
|
size(mo_one_e_integrals,1), &
|
|
size(mo_one_e_integrals,2),label,1,.false.)
|
|
call save_mos
|
|
SOFT_TOUCH mo_coef mo_label
|
|
endif
|
|
end
|