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Develop (#15) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
2019-03-07 16:29:06 +01:00
.. _module_ao_one_e_ints:
.. program:: ao_one_e_ints
.. default-role:: option
==================
ao_one_e_integrals
==================
All the one-electron integrals in the |AO| basis are here.
The most important providers for usual quantum-chemistry calculation are:
* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`)
* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`)
* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`)
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`.
EZFIO parameters
----------------
.. option:: ao_integrals_e_n
Nucleus-electron integrals in |AO| basis set
.. option:: io_ao_integrals_e_n
Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: ao_integrals_kinetic
Kinetic energy integrals in |AO| basis set
.. option:: io_ao_integrals_kinetic
Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: ao_integrals_pseudo
Pseudopotential integrals in |AO| basis set
.. option:: io_ao_integrals_pseudo
Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: ao_integrals_overlap
Overlap integrals in |AO| basis set
.. option:: io_ao_integrals_overlap
Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: ao_one_e_integrals
Combined integrals in |AO| basis set
.. option:: io_ao_one_e_integrals
Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
Default: None
Providers
---------
.. c:var:: ao_cart_to_sphe_coef
File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f`
.. code:: fortran
double precision, allocatable :: ao_cart_to_sphe_coef (ao_num,ao_num)
integer :: ao_cart_to_sphe_num
Coefficients to go from cartesian to spherical coordinates in the current
basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_l`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`cart_to_sphe_1`
* :c:data:`cart_to_sphe_2`
* :c:data:`cart_to_sphe_3`
* :c:data:`cart_to_sphe_4`
* :c:data:`cart_to_sphe_5`
* :c:data:`cart_to_sphe_6`
* :c:data:`cart_to_sphe_7`
* :c:data:`cart_to_sphe_8`
* :c:data:`cart_to_sphe_9`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cart_to_sphe_inv`
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_ortho_canonical_coef`
.. c:var:: ao_cart_to_sphe_inv
File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f`
.. code:: fortran
double precision, allocatable :: ao_cart_to_sphe_inv (ao_cart_to_sphe_num,ao_num)
Inverse of :c:data:`ao_cart_to_sphe_coef`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_cart_to_sphe_coef`
* :c:data:`ao_num`
.. c:var:: ao_cart_to_sphe_num
File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f`
.. code:: fortran
double precision, allocatable :: ao_cart_to_sphe_coef (ao_num,ao_num)
integer :: ao_cart_to_sphe_num
Coefficients to go from cartesian to spherical coordinates in the current
basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_l`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`cart_to_sphe_1`
* :c:data:`cart_to_sphe_2`
* :c:data:`cart_to_sphe_3`
* :c:data:`cart_to_sphe_4`
* :c:data:`cart_to_sphe_5`
* :c:data:`cart_to_sphe_6`
* :c:data:`cart_to_sphe_7`
* :c:data:`cart_to_sphe_8`
* :c:data:`cart_to_sphe_9`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cart_to_sphe_inv`
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_ortho_canonical_coef`
.. c:var:: ao_cart_to_sphe_overlap
File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f`
.. code:: fortran
double precision, allocatable :: ao_cart_to_sphe_overlap (ao_cart_to_sphe_num,ao_cart_to_sphe_num)
|AO| overlap matrix in the spherical basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_cart_to_sphe_coef`
* :c:data:`ao_num`
* :c:data:`ao_overlap`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_ortho_canonical_coef`
.. c:var:: ao_deriv2_x
File : :file:`ao_one_e_ints/kin_ao_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_deriv2_x (ao_num,ao_num)
double precision, allocatable :: ao_deriv2_y (ao_num,ao_num)
double precision, allocatable :: ao_deriv2_z (ao_num,ao_num)
Second derivative matrix elements in the |AO| basis.
.. math::
{\tt ao\_deriv2\_x} =
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_kinetic_integrals`
.. c:var:: ao_deriv2_y
File : :file:`ao_one_e_ints/kin_ao_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_deriv2_x (ao_num,ao_num)
double precision, allocatable :: ao_deriv2_y (ao_num,ao_num)
double precision, allocatable :: ao_deriv2_z (ao_num,ao_num)
Second derivative matrix elements in the |AO| basis.
.. math::
{\tt ao\_deriv2\_x} =
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_kinetic_integrals`
.. c:var:: ao_deriv2_z
File : :file:`ao_one_e_ints/kin_ao_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_deriv2_x (ao_num,ao_num)
double precision, allocatable :: ao_deriv2_y (ao_num,ao_num)
double precision, allocatable :: ao_deriv2_z (ao_num,ao_num)
Second derivative matrix elements in the |AO| basis.
.. math::
{\tt ao\_deriv2\_x} =
\langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_kinetic_integrals`
.. c:var:: ao_deriv_1_x
File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f`
.. code:: fortran
double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num)
double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num)
double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num)
* array of the integrals of AO_i * d/dx AO_j
* array of the integrals of AO_i * d/dy AO_j
* array of the integrals of AO_i * d/dz AO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
.. c:var:: ao_deriv_1_y
File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f`
.. code:: fortran
double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num)
double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num)
double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num)
* array of the integrals of AO_i * d/dx AO_j
* array of the integrals of AO_i * d/dy AO_j
* array of the integrals of AO_i * d/dz AO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
.. c:var:: ao_deriv_1_z
File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f`
.. code:: fortran
double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num)
double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num)
double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num)
* array of the integrals of AO_i * d/dx AO_j
* array of the integrals of AO_i * d/dy AO_j
* array of the integrals of AO_i * d/dz AO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
.. c:var:: ao_dipole_x
File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f`
.. code:: fortran
double precision, allocatable :: ao_dipole_x (ao_num,ao_num)
double precision, allocatable :: ao_dipole_y (ao_num,ao_num)
double precision, allocatable :: ao_dipole_z (ao_num,ao_num)
* array of the integrals of AO_i * x AO_j
* array of the integrals of AO_i * y AO_j
* array of the integrals of AO_i * z AO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_dipole_x`
.. c:var:: ao_dipole_y
File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f`
.. code:: fortran
double precision, allocatable :: ao_dipole_x (ao_num,ao_num)
double precision, allocatable :: ao_dipole_y (ao_num,ao_num)
double precision, allocatable :: ao_dipole_z (ao_num,ao_num)
* array of the integrals of AO_i * x AO_j
* array of the integrals of AO_i * y AO_j
* array of the integrals of AO_i * z AO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_dipole_x`
.. c:var:: ao_dipole_z
File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f`
.. code:: fortran
double precision, allocatable :: ao_dipole_x (ao_num,ao_num)
double precision, allocatable :: ao_dipole_y (ao_num,ao_num)
double precision, allocatable :: ao_dipole_z (ao_num,ao_num)
* array of the integrals of AO_i * x AO_j
* array of the integrals of AO_i * y AO_j
* array of the integrals of AO_i * z AO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_dipole_x`
.. c:var:: ao_integrals_n_e
File : :file:`ao_one_e_ints/pot_ao_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_integrals_n_e (ao_num,ao_num)
Nucleus-electron interaction, in the |AO| basis set.
:math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_charge`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
* :c:data:`read_ao_integrals_e_n`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
* :c:data:`mo_integrals_n_e`
.. c:var:: ao_integrals_n_e_per_atom
File : :file:`ao_one_e_ints/pot_ao_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_integrals_n_e_per_atom (ao_num,ao_num,nucl_num)
Nucleus-electron interaction in the |AO| basis set, per atom A.
:math:`\langle \chi_i | -\frac{1}{|r-R_A|} | \chi_j \rangle`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_n_e_per_atom`
.. c:var:: ao_kinetic_integrals
File : :file:`ao_one_e_ints/kin_ao_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_kinetic_integrals (ao_num,ao_num)
Kinetic energy integrals in the |AO| basis.
:math:`\langle \chi_i |\hat{T}| \chi_j \rangle`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_deriv2_x`
* :c:data:`ao_num`
* :c:data:`read_ao_integrals_kinetic`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_one_e_integrals`
* :c:data:`mo_kinetic_integrals`
.. c:var:: ao_one_e_integrals
File : :file:`ao_one_e_ints/ao_one_e_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_one_e_integrals (ao_num,ao_num)
double precision, allocatable :: ao_one_e_integrals_diag (ao_num)
One-electron Hamiltonian in the |AO| basis.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_kinetic_integrals`
* :c:data:`ao_num`
* :c:data:`ao_pseudo_integrals`
* :c:data:`do_pseudo`
* :c:data:`read_ao_one_e_integrals`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`hf_energy`
* :c:data:`scf_energy`
.. c:var:: ao_one_e_integrals_diag
File : :file:`ao_one_e_ints/ao_one_e_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_one_e_integrals (ao_num,ao_num)
double precision, allocatable :: ao_one_e_integrals_diag (ao_num)
One-electron Hamiltonian in the |AO| basis.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_kinetic_integrals`
* :c:data:`ao_num`
* :c:data:`ao_pseudo_integrals`
* :c:data:`do_pseudo`
* :c:data:`read_ao_one_e_integrals`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`hf_energy`
* :c:data:`scf_energy`
.. c:var:: ao_ortho_canonical_coef
File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f`
.. code:: fortran
double precision, allocatable :: ao_ortho_canonical_coef (ao_num,ao_num)
integer :: ao_ortho_canonical_num
matrix of the coefficients of the mos generated by the
orthonormalization by the S^{-1/2} canonical transformation of the aos
ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_cart_to_sphe_coef`
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_cartesian`
* :c:data:`ao_num`
* :c:data:`ao_overlap`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_ortho_canonical_coef_inv`
* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: ao_ortho_canonical_coef_inv
File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f`
.. code:: fortran
double precision, allocatable :: ao_ortho_canonical_coef_inv (ao_num,ao_num)
ao_ortho_canonical_coef^(-1)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_ortho_canonical_coef`
Needed by:
.. hlist::
:columns: 3
* :c:data:`mo_coef_in_ao_ortho_basis`
.. c:var:: ao_ortho_canonical_num
File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f`
.. code:: fortran
double precision, allocatable :: ao_ortho_canonical_coef (ao_num,ao_num)
integer :: ao_ortho_canonical_num
matrix of the coefficients of the mos generated by the
orthonormalization by the S^{-1/2} canonical transformation of the aos
ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_cart_to_sphe_coef`
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_cartesian`
* :c:data:`ao_num`
* :c:data:`ao_overlap`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_ortho_canonical_coef_inv`
* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`mo_coef`
* :c:data:`mo_num`
.. c:var:: ao_ortho_canonical_overlap
File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f`
.. code:: fortran
double precision, allocatable :: ao_ortho_canonical_overlap (ao_ortho_canonical_num,ao_ortho_canonical_num)
overlap matrix of the ao_ortho_canonical.
Expected to be the Identity
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ao_overlap`
.. c:var:: ao_overlap
File : :file:`ao_one_e_ints/ao_overlap.irp.f`
.. code:: fortran
double precision, allocatable :: ao_overlap (ao_num,ao_num)
double precision, allocatable :: ao_overlap_x (ao_num,ao_num)
double precision, allocatable :: ao_overlap_y (ao_num,ao_num)
double precision, allocatable :: ao_overlap_z (ao_num,ao_num)
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
* :c:data:`read_ao_integrals_overlap`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`ao_ortho_lowdin_overlap`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`mo_overlap`
* :c:data:`s_half`
* :c:data:`s_half_inv`
* :c:data:`s_inv`
* :c:data:`s_mo_coef`
.. c:var:: ao_overlap_abs
File : :file:`ao_one_e_ints/ao_overlap.irp.f`
.. code:: fortran
double precision, allocatable :: ao_overlap_abs (ao_num,ao_num)
Overlap between absolute values of atomic basis functions:
:math:`\int |\chi_i(r)| |\chi_j(r)| dr`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_two_e_integral_alpha`
* :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_vv_from_ao`
.. c:var:: ao_overlap_x
File : :file:`ao_one_e_ints/ao_overlap.irp.f`
.. code:: fortran
double precision, allocatable :: ao_overlap (ao_num,ao_num)
double precision, allocatable :: ao_overlap_x (ao_num,ao_num)
double precision, allocatable :: ao_overlap_y (ao_num,ao_num)
double precision, allocatable :: ao_overlap_z (ao_num,ao_num)
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
* :c:data:`read_ao_integrals_overlap`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`ao_ortho_lowdin_overlap`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`mo_overlap`
* :c:data:`s_half`
* :c:data:`s_half_inv`
* :c:data:`s_inv`
* :c:data:`s_mo_coef`
.. c:var:: ao_overlap_y
File : :file:`ao_one_e_ints/ao_overlap.irp.f`
.. code:: fortran
double precision, allocatable :: ao_overlap (ao_num,ao_num)
double precision, allocatable :: ao_overlap_x (ao_num,ao_num)
double precision, allocatable :: ao_overlap_y (ao_num,ao_num)
double precision, allocatable :: ao_overlap_z (ao_num,ao_num)
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
* :c:data:`read_ao_integrals_overlap`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`ao_ortho_lowdin_overlap`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`mo_overlap`
* :c:data:`s_half`
* :c:data:`s_half_inv`
* :c:data:`s_inv`
* :c:data:`s_mo_coef`
.. c:var:: ao_overlap_z
File : :file:`ao_one_e_ints/ao_overlap.irp.f`
.. code:: fortran
double precision, allocatable :: ao_overlap (ao_num,ao_num)
double precision, allocatable :: ao_overlap_x (ao_num,ao_num)
double precision, allocatable :: ao_overlap_y (ao_num,ao_num)
double precision, allocatable :: ao_overlap_z (ao_num,ao_num)
Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
* :c:data:`read_ao_integrals_overlap`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`ao_ortho_lowdin_overlap`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`mo_overlap`
* :c:data:`s_half`
* :c:data:`s_half_inv`
* :c:data:`s_inv`
* :c:data:`s_mo_coef`
.. c:var:: ao_pseudo_integrals
File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_pseudo_integrals (ao_num,ao_num)
Pseudo-potential integrals in the |AO| basis set.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_pseudo_integrals_local`
* :c:data:`ao_pseudo_integrals_non_local`
* :c:data:`do_pseudo`
* :c:data:`pseudo_klocmax`
* :c:data:`pseudo_kmax`
* :c:data:`read_ao_integrals_pseudo`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_one_e_integrals`
* :c:data:`mo_pseudo_integrals`
.. c:var:: ao_pseudo_integrals_local
File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_pseudo_integrals_local (ao_num,ao_num)
Local pseudo-potential
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_charge`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
* :c:data:`pseudo_klocmax`
* :c:data:`pseudo_v_k_transp`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_pseudo_integrals`
.. c:var:: ao_pseudo_integrals_non_local
File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_pseudo_integrals_non_local (ao_num,ao_num)
Non-local pseudo-potential
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_charge`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
* :c:data:`pseudo_kmax`
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_v_kl_transp`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_pseudo_integrals`
.. c:var:: ao_spread_x
File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f`
.. code:: fortran
double precision, allocatable :: ao_spread_x (ao_num,ao_num)
double precision, allocatable :: ao_spread_y (ao_num,ao_num)
double precision, allocatable :: ao_spread_z (ao_num,ao_num)
* array of the integrals of AO_i * x^2 AO_j
* array of the integrals of AO_i * y^2 AO_j
* array of the integrals of AO_i * z^2 AO_j
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_expo_ordered_transp`
* :c:data: