# 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` |