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 orbital

Needs:

  • mo_label

  • mo_one_e_integrals

  • mo_coef

Calls:

  • mo_as_eigvectors_of_mo_matrix()

  • save_mos()

Touches:

  • mo_coef

  • mo_label