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aos_in_r.irp.f | ||
aos_transp.irp.f | ||
aos.irp.f | ||
cosgtos.irp.f | ||
dimensions_integrals.irp.f | ||
EZFIO.cfg | ||
NEED | ||
README.rst | ||
spherical_to_cartesian.irp.f |
======== ao_basis ======== This module describes the atomic orbitals basis set. An |AO| :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` provider includes this normalization factor. The |AOs| are also sorted by increasing exponent to accelerate the calculation of the two electron integrals.