mo_guess
Guess for MOs.
Providers
- ao_ortho_canonical_nucl_elec_integrals
File :
mo_guess/pot_mo_ortho_canonical_ints.irp.f
double precision, allocatable :: ao_ortho_canonical_nucl_elec_integrals (mo_num,mo_num)
Needs:
ao_integrals_n_e
ao_num
ao_ortho_canonical_coef
mo_num
- ao_ortho_lowdin_coef
File :
mo_guess/mo_ortho_lowdin.irp.f
double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
matrix of the coefficients of the mos generated by the orthonormalization by the S^{-1/2} canonical transformation of the aos ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
Needs:
ao_num
ao_overlap
Needed by:
ao_ortho_lowdin_nucl_elec_integrals
ao_ortho_lowdin_overlap
- ao_ortho_lowdin_nucl_elec_integrals
File :
mo_guess/pot_mo_ortho_lowdin_ints.irp.f
double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integrals (mo_num,mo_num)
Needs:
ao_integrals_n_e
ao_num
ao_ortho_lowdin_coef
mo_num
- ao_ortho_lowdin_overlap
File :
mo_guess/mo_ortho_lowdin.irp.f
double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
overlap matrix of the ao_ortho_lowdin supposed to be the Identity
Needs:
ao_num
ao_ortho_lowdin_coef
ao_overlap
Subroutines / functions
- hcore_guess:
File :
mo_guess/h_core_guess_routine.irp.f
subroutine hcore_guess
Produce
H_core
MO orbitalNeeds:
mo_label
mo_one_e_integrals
mo_coef
Calls:
mo_as_eigvectors_of_mo_matrix()
save_mos()
Touches:
mo_coef
mo_label