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.gitignore | ||
ao_overlap.irp.f | ||
aos_value.irp.f | ||
aos.irp.f | ||
dimensions_integrals.irp.f | ||
EZFIO.cfg | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
spherical_to_cartesian.irp.f | ||
tree_dependency.png |
========== AOs Module ========== This module describes the atomic orbitals basis set. An atomic orbital :math:`\chi` centered on nucleus A is represented as: .. math:: \chi_i({\bf r}) = (x-X_A)^a (y-Y_A)^b (z-Z_A)^c \sum_k c_{ki} e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} The AO coefficients are normalized as: .. math:: {\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2} dr Warning: ``ao_coef`` contains the AO coefficients given in input. These do not include the normalization constant of the AO. The ``ao_coef_normalized`` includes this normalization factor. The AOs are also sorted by increasing exponent to accelerate the calculation of the two electron integrals. Assumptions =========== * The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `ao_cartesian <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L65>`_ If true, use AOs in Cartesian coordinates (6d,10f,...) `ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L25>`_ Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs. `ao_coef_normalization_factor <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L23>`_ Coefficients including the AO normalization `ao_coef_normalization_libint_factor <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L59>`_ Coefficients including the AO normalization `ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L22>`_ Coefficients including the AO normalization `ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L92>`_ Sorted primitives to accelerate 4 index MO transformation `ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L118>`_ Transposed ao_coef_normalized_ordered `ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L143>`_ Exponents for each primitive of each AO `ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L93>`_ Sorted primitives to accelerate 4 index MO transformation `ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L132>`_ Transposed ao_expo_ordered `ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L182>`_ ao_l = l value of the AO: a+b+c in x^a y^b z^c `ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L184>`_ ao_l = l value of the AO: a+b+c in x^a y^b z^c `ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L291>`_ Undocumented `ao_l_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L183>`_ ao_l = l value of the AO: a+b+c in x^a y^b z^c `ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L6>`_ MD5 key, specific of the AO basis `ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L123>`_ Index of the nucleus on which the AO is centered `ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L84>`_ number of AOs `ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_ Number of atomic orbitals align `ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L1>`_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` `ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L66>`_ Overlap between absolute value of atomic basis functions: :math:`\int |\chi_i(r)| |\chi_j(r)| dr)` `ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L2>`_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` `ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L3>`_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` `ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L4>`_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` `ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L45>`_ Powers of x, y and z for each AO `ao_power_index <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L169>`_ Unique index given to a triplet of powers: .br 1/2 (l-n_x)*(l-n_x+1) + n_z + 1 `ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L103>`_ Number of primitives per atomic orbital `ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L12>`_ Undocumented `ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L159>`_ Number of primitives per atomic orbital aligned `ao_value <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos_value.irp.f#L1>`_ return the value of the ith ao at point r `cart_to_sphe_0 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L7>`_ Spherical -> Cartesian Transformation matrix for l=0 `cart_to_sphe_1 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L18>`_ Spherical -> Cartesian Transformation matrix for l=1 `cart_to_sphe_2 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L31>`_ Spherical -> Cartesian Transformation matrix for l=2 `cart_to_sphe_3 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L49>`_ Spherical -> Cartesian Transformation matrix for l=3 `cart_to_sphe_4 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L75>`_ Spherical -> Cartesian Transformation matrix for l=4 `cart_to_sphe_5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L113>`_ Spherical -> Cartesian Transformation matrix for l=5 `cart_to_sphe_6 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L169>`_ Spherical -> Cartesian Transformation matrix for l=6 `cart_to_sphe_7 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L249>`_ Spherical -> Cartesian Transformation matrix for l=7 `cart_to_sphe_8 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L361>`_ Spherical -> Cartesian Transformation matrix for l=8 `cart_to_sphe_9 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L512>`_ Spherical -> Cartesian Transformation matrix for l=9 `give_all_aos_at_r <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos_value.irp.f#L34>`_ gives the values of aos at a given point r `l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L197>`_ character corresponding to the "L" value of an AO orbital `n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L211>`_ Number of AOs per atom `n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/dimensions_integrals.irp.f#L2>`_ Undocumented `n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/dimensions_integrals.irp.f#L1>`_ Undocumented `nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L224>`_ List of AOs attached on each atom `nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L242>`_ Index of the shell type Aos and of the corresponding Aos Per convention, for P,D,F and G AOs, we take the index of the AO with the the corresponding power in the "X" axis `nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L210>`_ Number of AOs per atom `nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L243>`_ Index of the shell type Aos and of the corresponding Aos Per convention, for P,D,F and G AOs, we take the index of the AO with the the corresponding power in the "X" axis