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qp2/docs/source/modules/mo_one_e_ints.rst

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.. _module_mo_one_e_ints:
.. program:: mo_one_e_ints
.. default-role:: option
==================
mo_one_e_integrals
==================
All the one-electron integrals in |MO| basis are defined here.
The most important providers for usual quantum-chemistry calculation are:
* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
EZFIO parameters
----------------
.. option:: mo_integrals_e_n
Nucleus-electron integrals in |MO| basis set
.. option:: io_mo_integrals_e_n
Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: mo_integrals_kinetic
Kinetic energy integrals in |MO| basis set
.. option:: io_mo_integrals_kinetic
Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: mo_integrals_pseudo
Pseudopotential integrals in |MO| basis set
.. option:: io_mo_integrals_pseudo
Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: mo_one_e_integrals
One-electron integrals in |MO| basis set
.. option:: io_mo_one_e_integrals
Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
Default: None
Providers
---------
.. c:var:: mo_dipole_x
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
array of the integrals of MO_i * x MO_j
array of the integrals of MO_i * y MO_j
array of the integrals of MO_i * z MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_dipole_x`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_dipole_y
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
array of the integrals of MO_i * x MO_j
array of the integrals of MO_i * y MO_j
array of the integrals of MO_i * z MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_dipole_x`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_dipole_z
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
array of the integrals of MO_i * x MO_j
array of the integrals of MO_i * y MO_j
array of the integrals of MO_i * z MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_dipole_x`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_integrals_n_e
File : :file:`mo_one_e_ints/pot_mo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: mo_integrals_n_e (mo_num,mo_num)
Nucleus-electron interaction on the |MO| basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`read_mo_integrals_n_e`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_one_e_integrals`
* :c:data:`ref_bitmask_energy`
.. c:var:: mo_integrals_n_e_per_atom
File : :file:`mo_one_e_ints/pot_mo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: mo_integrals_n_e_per_atom (mo_num,mo_num,nucl_num)
mo_integrals_n_e_per_atom(i,j,k) =
:math:`\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle` .
where R_k is the coordinate of the k-th nucleus.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_n_e_per_atom`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`nucl_num`
.. c:var:: mo_kinetic_integrals
File : :file:`mo_one_e_ints/kin_mo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: mo_kinetic_integrals (mo_num,mo_num)
Kinetic energy integrals in the MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_kinetic_integrals`
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`read_mo_integrals_kinetic`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_one_e_integrals`
* :c:data:`ref_bitmask_energy`
.. c:var:: mo_one_e_integrals
File : :file:`mo_one_e_ints/mo_one_e_ints.irp.f`
.. code:: fortran
double precision, allocatable :: mo_one_e_integrals (mo_num,mo_num)
array of the one-electron Hamiltonian on the |MO| basis :
sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_n_e`
* :c:data:`mo_kinetic_integrals`
* :c:data:`mo_num`
* :c:data:`read_mo_one_e_integrals`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_energy`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`psi_energy_h_core`
* :c:data:`ref_bitmask_energy`
.. c:var:: mo_overlap
File : :file:`mo_one_e_ints/mo_overlap.irp.f`
.. code:: fortran
double precision, allocatable :: mo_overlap (mo_num,mo_num)
Provider to check that the MOs are indeed orthonormal.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_overlap`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_pseudo_integrals
File : :file:`mo_one_e_ints/pot_mo_pseudo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: mo_pseudo_integrals (mo_num,mo_num)
Pseudopotential integrals in |MO| basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_pseudo_integrals`
* :c:data:`do_pseudo`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`read_mo_integrals_pseudo`
.. c:var:: mo_spread_x
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
array of the integrals of MO_i * x^2 MO_j
array of the integrals of MO_i * y^2 MO_j
array of the integrals of MO_i * z^2 MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_spread_x`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_spread_y
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
array of the integrals of MO_i * x^2 MO_j
array of the integrals of MO_i * y^2 MO_j
array of the integrals of MO_i * z^2 MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_spread_x`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: mo_spread_z
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
.. code:: fortran
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
array of the integrals of MO_i * x^2 MO_j
array of the integrals of MO_i * y^2 MO_j
array of the integrals of MO_i * z^2 MO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_spread_x`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: s_mo_coef
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
.. code:: fortran
double precision, allocatable :: s_mo_coef (ao_num,mo_num)
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_overlap`
* :c:data:`mo_coef`
* :c:data:`mo_num`
Subroutines / functions
-----------------------
.. c:function:: mo_to_ao:
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
.. code:: fortran
subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
Transform A from the MO basis to the AO basis
$(S.C).A_{mo}.(S.C)^\dagger$
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_num`
* :c:data:`s_mo_coef`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
.. c:function:: mo_to_ao_no_overlap:
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
.. code:: fortran
subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
$C.A_{mo}.C^\dagger$
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_alpha_ao_for_dft`
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
.. c:function:: orthonormalize_mos:
File : :file:`mo_one_e_ints/orthonormalize.irp.f`
.. code:: fortran
subroutine orthonormalize_mos
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`lin_dep_cutoff`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`mo_overlap`
Called by:
.. hlist::
:columns: 3
* :c:func:`save_natural_mos`
Calls:
.. hlist::
:columns: 3
* :c:func:`nullify_small_elements`
* :c:func:`ortho_lowdin`
* :c:func:`restore_symmetry`
Touches:
.. hlist::
:columns: 3
* :c:data:`mo_coef`