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tests | ||
aos.ezfio_config | ||
aos.irp.f | ||
ASSUMPTIONS.rst | ||
Makefile | ||
NEEDED_MODULES | ||
README.rst |
========== 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 Assumptions =========== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * The atomic orbitals are normalized: .. math:: \int \left(\chi_i({\bf r}) \right)^2 dr = 1 * The AO coefficients in the EZFIO files are not normalized * The AO coefficients and exponents are ordered in increasing order of exponents Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L21>`_ Coefficients, exponents and powers of x,y and z ao_coef(i,j) = coefficient of the jth primitive on the ith ao `ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L136>`_ Transposed ao_coef and ao_expo `ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L20>`_ Coefficients, exponents and powers of x,y and z ao_coef(i,j) = coefficient of the jth primitive on the ith ao `ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L137>`_ Transposed ao_coef and ao_expo `ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L186>`_ Index of the nuclei on which the ao is centered `ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L1>`_ Number of atomic orbitals `ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L2>`_ Number of atomic orbitals `ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L96>`_ matrix of the overlap for tha AOs S(i,j) = overlap between the ith and the jth atomic basis function `ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L19>`_ Coefficients, exponents and powers of x,y and z ao_coef(i,j) = coefficient of the jth primitive on the ith ao `ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L154>`_ Number of primitives per atomic orbital `ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L176>`_ Undocumented `ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L177>`_ Undocumented