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ao_overlap.irp.f | ||
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 necessarily normalized and are normalized after reading * 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_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/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/AOs/ao_overlap.irp.f#L65>`_ 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/AOs/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/AOs/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/AOs/ao_overlap.irp.f#L4>`_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` `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_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L157>`_ Transposed ao_coef and ao_expo `ao_coef_unnormalized <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L116>`_ Coefficients, exponents and powers of x,y and z as in the EZFIO file ao_coef(i,j) = coefficient of the jth primitive on the ith ao ao_l = l value of the AO: a+b+c in x^a y^b z^c `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_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L158>`_ Transposed ao_coef and ao_expo `ao_expo_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L117>`_ Coefficients, exponents and powers of x,y and z as in the EZFIO file ao_coef(i,j) = coefficient of the jth primitive on the ith ao ao_l = l value of the AO: a+b+c in x^a y^b z^c `ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L118>`_ Coefficients, exponents and powers of x,y and z as in the EZFIO file ao_coef(i,j) = coefficient of the jth primitive on the ith ao 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/AOs/aos.irp.f#L119>`_ Coefficients, exponents and powers of x,y and z as in the EZFIO file ao_coef(i,j) = coefficient of the jth primitive on the ith ao 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/AOs/aos.irp.f#L309>`_ Undocumented `ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L400>`_ MD5 key characteristic of the AO basis `ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L207>`_ 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_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_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L175>`_ Number of primitives per atomic orbital `ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L197>`_ Undocumented `ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L198>`_ Undocumented `l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L216>`_ character corresponding to the "L" value of an AO orbital `n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L229>`_ Number of AOs per atom `nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L242>`_ List of AOs attached on each atom `nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L260>`_ 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/AOs/aos.irp.f#L228>`_ Number of AOs per atom `nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L261>`_ 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