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.. _module_mo_basis:
.. program :: mo_basis
.. default-role :: option
========
mo_basis
========
Molecular orbitals are expressed as
.. math ::
\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
where :math: `\chi_k` are *normalized* atomic basis functions.
The current set of |MOs| has a label `mo_label`
When the orbitals are modified, the label should also be updated to keep
everything consistent.
When saving the |MOs|, the :file: `mo_basis` directory of the |EZFIO| database
is copied in the :file: `save` directory, named by the current `mo_label`
this is done with the script named :file: `save_current_mos.sh` in the
:file: `$QP_ROOT/scripts` directory.
EZFIO parameters
----------------
.. option :: mo_num
Total number of |MOs|
.. option :: mo_coef
Coefficient of the i-th |AO| on the j-th |MO|
.. option :: mo_label
Label characterizing the MOS (Local, Canonical, Natural, *etc* )
.. option :: mo_occ
|MO| occupation numbers
.. option :: mo_class
[ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref: `qp_set_mo_class`
.. option :: ao_md5
MD5 checksum characterizing the |AO| basis set.
Providers
---------
.. c:var :: mo_coef
File : :file: `mo_basis/mos.irp.f`
.. code :: fortran
double precision, allocatable :: mo_coef (ao_num,mo_num)
Molecular orbital coefficients on |AO| basis set
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mo_coef(i,j) = coefficient of the i-th |AO| on the jth |MO|
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mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
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Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `ao_ortho_canonical_coef`
* :c:data: `ezfio_filename`
* :c:data: `mo_num`
* :c:data: `mpi_master`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `eigenvectors_fock_matrix_mo`
* :c:data: `fock_matrix_mo_alpha`
* :c:data: `fock_matrix_mo_beta`
* :c:data: `fps_spf_matrix_mo`
* :c:data: `mo_coef_in_ao_ortho_basis`
* :c:data: `mo_coef_transp`
* :c:data: `mo_dipole_x`
* :c:data: `mo_integrals_n_e`
* :c:data: `mo_integrals_n_e_per_atom`
* :c:data: `mo_kinetic_integrals`
* :c:data: `mo_overlap`
* :c:data: `mo_pseudo_integrals`
* :c:data: `mo_spread_x`
* :c:data: `mo_two_e_int_erf_jj_from_ao`
* :c:data: `mo_two_e_integral_jj_from_ao`
* :c:data: `mo_two_e_integrals_erf_in_map`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `mo_two_e_integrals_vv_from_ao`
* :c:data: `one_e_dm_ao_alpha`
* :c:data: `one_e_spin_density_ao`
* :c:data: `psi_det`
* :c:data: `s_mo_coef`
* :c:data: `scf_density_matrix_ao_alpha`
* :c:data: `scf_density_matrix_ao_beta`
.. c:var :: mo_coef_begin_iteration
File : :file: `mo_basis/track_orb.irp.f`
.. code :: fortran
double precision, allocatable :: mo_coef_begin_iteration (ao_num,mo_num)
Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
Usefull to track some orbitals
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `mo_num`
.. c:var :: mo_coef_in_ao_ortho_basis
File : :file: `mo_basis/mos.irp.f`
.. code :: fortran
double precision, allocatable :: mo_coef_in_ao_ortho_basis (ao_num,mo_num)
|MO| coefficients in orthogonalized |AO| basis
:math: `C^{-1}.C_{mo}`
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `ao_ortho_canonical_coef_inv`
* :c:data: `mo_coef`
* :c:data: `mo_num`
.. c:var :: mo_coef_transp
File : :file: `mo_basis/mos.irp.f`
.. code :: fortran
double precision, allocatable :: mo_coef_transp (mo_num,ao_num)
|MO| coefficients on |AO| basis set
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `mo_coef`
* :c:data: `mo_num`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `mo_two_e_int_erf_jj_from_ao`
* :c:data: `mo_two_e_integral_jj_from_ao`
* :c:data: `mo_two_e_integrals_erf_in_map`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `mo_two_e_integrals_vv_from_ao`
.. c:var :: mo_label
File : :file: `mo_basis/mos.irp.f`
.. code :: fortran
character*(64) :: mo_label
|MO| coefficients on |AO| basis set
mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO|
mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
Needs:
.. hlist ::
:columns: 3
* :c:data: `ezfio_filename`
* :c:data: `mpi_master`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `n_det`
* :c:data: `psi_coef`
* :c:data: `psi_det`
.. c:var :: mo_num
File : :file: `mo_basis/mos.irp.f`
.. code :: fortran
integer :: mo_num
Number of MOs
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_ortho_canonical_coef`
* :c:data: `ezfio_filename`
* :c:data: `mpi_master`
Needed by:
.. hlist ::
:columns: 3
* :c:data: `ao_ortho_canonical_nucl_elec_integrals`
* :c:data: `ao_ortho_lowdin_nucl_elec_integrals`
* :c:data: `big_array_coulomb_integrals`
* :c:data: `core_fock_operator`
* :c:data: `core_fock_operator_erf`
* :c:data: `data_one_e_dm_alpha_mo`
* :c:data: `data_one_e_dm_beta_mo`
* :c:data: `eigenvectors_fock_matrix_mo`
* :c:data: `fock_matrix_ao`
* :c:data: `fock_matrix_mo`
* :c:data: `fock_matrix_mo_alpha`
* :c:data: `fock_matrix_mo_beta`
* :c:data: `fock_operator_closed_shell_ref_bitmask`
* :c:data: `fock_wee_closed_shell`
* :c:data: `fps_spf_matrix_mo`
* :c:data: `full_ijkl_bitmask`
* :c:data: `int_erf_3_index`
* :c:data: `list_inact`
* :c:data: `mo_class`
* :c:data: `mo_coef`
* :c:data: `mo_coef_begin_iteration`
* :c:data: `mo_coef_in_ao_ortho_basis`
* :c:data: `mo_coef_transp`
* :c:data: `mo_dipole_x`
* :c:data: `mo_integrals_cache_min`
* :c:data: `mo_integrals_erf_cache_min`
* :c:data: `mo_integrals_erf_map`
* :c:data: `mo_integrals_map`
* :c:data: `mo_integrals_n_e`
* :c:data: `mo_integrals_n_e_per_atom`
* :c:data: `mo_kinetic_integrals`
* :c:data: `mo_occ`
* :c:data: `mo_one_e_integrals`
* :c:data: `mo_overlap`
* :c:data: `mo_pseudo_integrals`
* :c:data: `mo_spread_x`
* :c:data: `mo_two_e_int_erf_jj`
* :c:data: `mo_two_e_int_erf_jj_from_ao`
* :c:data: `mo_two_e_integral_jj_from_ao`
* :c:data: `mo_two_e_integrals_erf_in_map`
* :c:data: `mo_two_e_integrals_in_map`
* :c:data: `mo_two_e_integrals_jj`
* :c:data: `mo_two_e_integrals_vv_from_ao`
* :c:data: `n_core_orb`
* :c:data: `n_int`
* :c:data: `one_e_dm_ao_alpha`
* :c:data: `one_e_dm_dagger_mo_spin_index`
* :c:data: `one_e_dm_mo`
* :c:data: `one_e_dm_mo_alpha`
* :c:data: `one_e_dm_mo_alpha_average`
* :c:data: `one_e_dm_mo_diff`
* :c:data: `one_e_dm_mo_spin_index`
* :c:data: `one_e_spin_density_ao`
* :c:data: `one_e_spin_density_mo`
* :c:data: `psi_energy_h_core`
* :c:data: `s_mo_coef`
* :c:data: `singles_alpha_csc_idx`
* :c:data: `singles_beta_csc_idx`
.. c:var :: mo_occ
File : :file: `mo_basis/mos.irp.f`
.. code :: fortran
double precision, allocatable :: mo_occ (mo_num)
|MO| occupation numbers
Needs:
.. hlist ::
:columns: 3
* :c:data: `elec_alpha_num`
* :c:data: `elec_beta_num`
* :c:data: `ezfio_filename`
* :c:data: `mo_num`
* :c:data: `mpi_master`
Subroutines / functions
-----------------------
.. c:function :: ao_ortho_cano_to_ao:
File : :file: `mo_basis/mos.irp.f`
.. code :: fortran
subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
Transform A from the |AO| basis to the orthogonal |AO| basis
$C^{-1}.A_{ao}.C^{\dagger-1}$
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `ao_ortho_canonical_coef_inv`
Calls:
.. hlist ::
:columns: 3
* :c:func: `dgemm`
.. c:function :: ao_to_mo:
File : :file: `mo_basis/mos.irp.f`
.. code :: fortran
subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
Transform A from the |AO| basis to the |MO| basis
$C^\dagger.A_{ao}.C$
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `mo_num`
* :c:data: `mo_coef`
Called by:
.. hlist ::
:columns: 3
* :c:data: `fock_matrix_mo_alpha`
* :c:data: `fock_matrix_mo_beta`
* :c:data: `fps_spf_matrix_mo`
* :c:data: `mo_dipole_x`
* :c:data: `mo_integrals_n_e`
* :c:data: `mo_integrals_n_e_per_atom`
* :c:data: `mo_kinetic_integrals`
* :c:data: `mo_pseudo_integrals`
* :c:data: `mo_spread_x`
Calls:
.. hlist ::
:columns: 3
* :c:func: `dgemm`
.. c:function :: give_all_mos_and_grad_and_lapl_at_r:
File : :file: `mo_basis/mos_in_r.irp.f`
.. code :: fortran
subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array)
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `mo_num`
* :c:data: `mo_coef`
Calls:
.. hlist ::
:columns: 3
* :c:func: `give_all_aos_and_grad_and_lapl_at_r`
.. c:function :: give_all_mos_and_grad_at_r:
File : :file: `mo_basis/mos_in_r.irp.f`
.. code :: fortran
subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `mo_num`
* :c:data: `mo_coef`
Calls:
.. hlist ::
:columns: 3
* :c:func: `give_all_aos_and_grad_at_r`
.. c:function :: give_all_mos_at_r:
File : :file: `mo_basis/mos_in_r.irp.f`
.. code :: fortran
subroutine give_all_mos_at_r(r,mos_array)
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `mo_num`
* :c:data: `mo_coef_transp`
Calls:
.. hlist ::
:columns: 3
* :c:func: `dgemv`
* :c:func: `give_all_aos_at_r`
.. c:function :: initialize_mo_coef_begin_iteration:
File : :file: `mo_basis/track_orb.irp.f`
.. code :: fortran
subroutine initialize_mo_coef_begin_iteration
Initialize :c:data: `mo_coef_begin_iteration` to the current :c:data: `mo_coef`
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_coef_begin_iteration`
* :c:data: `mo_coef`
Called by:
.. hlist ::
:columns: 3
* :c:func: `damping_scf`
* :c:func: `roothaan_hall_scf`
.. c:function :: mix_mo_jk:
File : :file: `mo_basis/mos.irp.f`
.. code :: fortran
subroutine mix_mo_jk(j,k)
Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are
* $+ = \frac{1}{\sqrt{2}} ( | j\rangle + | k\rangle)$
* $- = \frac{1}{\sqrt{2}} ( | j\rangle - | k\rangle)$
by convention, the '+' |MO| is in the lowest index (min(j,k))
by convention, the '-' |MO| is in the highest index (max(j,k))
Needs:
.. hlist ::
:columns: 3
* :c:data: `ao_num`
* :c:data: `mo_coef`
.. c:function :: mo_as_eigvectors_of_mo_matrix:
File : :file: `mo_basis/utils.irp.f`
.. code :: fortran
subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output)
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_label`
* :c:data: `ao_num`
* :c:data: `mo_num`
* :c:data: `mo_coef`
Called by:
.. hlist ::
:columns: 3
* :c:func: `create_guess`
* :c:func: `damping_scf`
* :c:func: `hcore_guess`
* :c:func: `roothaan_hall_scf`
Calls:
.. hlist ::
:columns: 3
* :c:func: `dgemm`
* :c:func: `lapack_diag`
* :c:func: `write_time`
.. c:function :: mo_as_svd_vectors_of_mo_matrix:
File : :file: `mo_basis/utils.irp.f`
.. code :: fortran
subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_label`
* :c:data: `ao_num`
* :c:data: `mo_num`
* :c:data: `mo_coef`
Calls:
.. hlist ::
:columns: 3
* :c:func: `dgemm`
* :c:func: `svd`
* :c:func: `write_time`
.. c:function :: mo_as_svd_vectors_of_mo_matrix_eig:
File : :file: `mo_basis/utils.irp.f`
.. code :: fortran
subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_label`
* :c:data: `ao_num`
* :c:data: `mo_num`
* :c:data: `mo_coef`
Called by:
.. hlist ::
:columns: 3
* :c:func: `set_natural_mos`
Calls:
.. hlist ::
:columns: 3
* :c:func: `dgemm`
* :c:func: `svd`
* :c:func: `write_time`
.. c:function :: reorder_core_orb:
File : :file: `mo_basis/track_orb.irp.f`
.. code :: fortran
subroutine reorder_core_orb
routines that takes the current :c:data: `mo_coef` and reorder the core orbitals (see :c:data: `list_core` and :c:data: `n_core_orb` ) according to the overlap with :c:data: `mo_coef_begin_iteration`
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_num`
* :c:data: `mo_coef_begin_iteration`
* :c:data: `mo_coef`
* :c:data: `ao_overlap`
* :c:data: `n_core_orb`
* :c:data: `ao_num`
* :c:data: `list_inact`
Called by:
.. hlist ::
:columns: 3
* :c:func: `damping_scf`
* :c:func: `roothaan_hall_scf`
Calls:
.. hlist ::
:columns: 3
* :c:func: `dsort`
.. c:function :: save_mos:
File : :file: `mo_basis/utils.irp.f`
.. code :: fortran
subroutine save_mos
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_occ`
* :c:data: `ao_md5`
* :c:data: `ezfio_filename`
* :c:data: `mo_num`
* :c:data: `mo_coef`
* :c:data: `ao_num`
* :c:data: `mo_label`
Called by:
.. hlist ::
:columns: 3
* :c:func: `damping_scf`
* :c:func: `hcore_guess`
* :c:func: `huckel_guess`
* :c:func: `roothaan_hall_scf`
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* :c:func: `rotate_mos`
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* :c:func: `save_natural_mos`
* :c:func: `save_ortho_mos`
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* :c:func: `sort_by_fock_energies`
* :c:func: `swap_mos`
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Calls:
.. hlist ::
:columns: 3
* :c:func: `ezfio_set_mo_basis_ao_md5`
* :c:func: `ezfio_set_mo_basis_mo_coef`
* :c:func: `ezfio_set_mo_basis_mo_label`
* :c:func: `ezfio_set_mo_basis_mo_num`
* :c:func: `ezfio_set_mo_basis_mo_occ`
* :c:func: `system`
.. c:function :: save_mos_truncated:
File : :file: `mo_basis/utils.irp.f`
.. code :: fortran
subroutine save_mos_truncated(n)
Needs:
.. hlist ::
:columns: 3
* :c:data: `mo_occ`
* :c:data: `ao_md5`
* :c:data: `ezfio_filename`
* :c:data: `mo_coef`
* :c:data: `ao_num`
* :c:data: `mo_label`
Calls:
.. hlist ::
:columns: 3
* :c:func: `ezfio_set_mo_basis_ao_md5`
* :c:func: `ezfio_set_mo_basis_mo_coef`
* :c:func: `ezfio_set_mo_basis_mo_label`
* :c:func: `ezfio_set_mo_basis_mo_num`
* :c:func: `ezfio_set_mo_basis_mo_occ`
* :c:func: `system`
