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qp2/src/mo_guess/h_core_guess_routine.irp.f

15 lines
499 B
Fortran

subroutine hcore_guess
BEGIN_DOC
! Produce `H_core` MO orbital
END_DOC
implicit none
character*(64) :: label
label = 'Guess'
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 nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-12 )
call save_mos
SOFT_TOUCH mo_coef mo_label
end