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8b22e38c9c
* 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
1239 lines
23 KiB
ReStructuredText
1239 lines
23 KiB
ReStructuredText
.. _module_ao_basis:
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.. program:: ao_basis
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.. default-role:: option
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========
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ao_basis
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========
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This module describes the atomic orbitals basis set.
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An |AO| :math:`\chi` centered on nucleus A is represented as:
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.. math::
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\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}
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The |AO| coefficients are normalized as:
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.. math::
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{\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}
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.. warning::
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`ao_coef` contains the |AO| coefficients given in input. These do not
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include the normalization constant of the |AO|. The `ao_coef_normalized`
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provider includes this normalization factor.
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The |AOs| are also sorted by increasing exponent to accelerate the calculation of
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the two electron integrals.
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EZFIO parameters
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----------------
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.. option:: ao_basis
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Name of the |AO| basis set
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.. option:: ao_num
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Number of |AOs|
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.. option:: ao_prim_num
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Number of primitives per |AO|
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.. option:: ao_prim_num_max
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Maximum number of primitives
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Default: =maxval(ao_basis.ao_prim_num)
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.. option:: ao_nucl
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Index of the nucleus on which the |AO| is centered
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.. option:: ao_power
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Powers of x, y and z for each |AO|
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.. option:: ao_coef
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Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
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.. option:: ao_expo
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Exponents for each primitive of each |AO|
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.. option:: ao_md5
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MD5 key, specific of the |AO| basis
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.. option:: ao_cartesian
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If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
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Default: false
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Providers
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---------
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.. c:var:: ao_coef_normalization_factor
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_coef_normalized (ao_num,ao_prim_num_max)
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double precision, allocatable :: ao_coef_normalization_factor (ao_num)
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Coefficients including the |AO| normalization
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef`
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* :c:data:`ao_expo`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_prim_num_max`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalization_libint_factor`
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* :c:data:`ao_coef_normalized_ordered`
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.. c:var:: ao_coef_normalization_libint_factor
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_coef_normalization_libint_factor (ao_num)
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|AO| normalization for interfacing with libint
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized`
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* :c:data:`ao_expo`
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* :c:data:`ao_l`
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* :c:data:`ao_num`
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* :c:data:`ao_prim_num`
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.. c:var:: ao_coef_normalized
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_coef_normalized (ao_num,ao_prim_num_max)
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double precision, allocatable :: ao_coef_normalization_factor (ao_num)
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Coefficients including the |AO| normalization
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef`
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* :c:data:`ao_expo`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_prim_num_max`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalization_libint_factor`
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* :c:data:`ao_coef_normalized_ordered`
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.. c:var:: ao_coef_normalized_ordered
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_coef_normalized_ordered (ao_num,ao_prim_num_max)
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double precision, allocatable :: ao_expo_ordered (ao_num,ao_prim_num_max)
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Sorted primitives to accelerate 4 index |MO| transformation
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized`
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* :c:data:`ao_expo`
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* :c:data:`ao_num`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_prim_num_max`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp`
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* :c:data:`ao_expo_ordered_transp`
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.. c:var:: ao_coef_normalized_ordered_transp
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_coef_normalized_ordered_transp (ao_prim_num_max,ao_num)
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Transposed :c:data:`ao_coef_normalized_ordered`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered`
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* :c:data:`ao_num`
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* :c:data:`ao_prim_num_max`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`ao_deriv2_x`
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* :c:data:`ao_deriv_1_x`
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* :c:data:`ao_dipole_x`
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* :c:data:`ao_integrals_n_e`
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* :c:data:`ao_integrals_n_e_per_atom`
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* :c:data:`ao_overlap`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_pseudo_integrals_local`
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* :c:data:`ao_pseudo_integrals_non_local`
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* :c:data:`ao_spread_x`
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* :c:data:`ao_two_e_integral_alpha`
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* :c:data:`ao_two_e_integral_erf_schwartz`
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* :c:data:`ao_two_e_integral_schwartz`
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* :c:data:`ao_two_e_integrals_erf_in_map`
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* :c:data:`ao_two_e_integrals_in_map`
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.. c:var:: ao_coef_normalized_ordered_transp_per_nucl
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File : :file:`ao_basis/aos_transp.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_coef_normalized_ordered_transp_per_nucl (ao_prim_num_max,N_AOs_max,nucl_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_prim_num_max`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_n_aos`
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* :c:data:`nucl_num`
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.. c:var:: ao_expo_ordered
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_coef_normalized_ordered (ao_num,ao_prim_num_max)
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double precision, allocatable :: ao_expo_ordered (ao_num,ao_prim_num_max)
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Sorted primitives to accelerate 4 index |MO| transformation
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized`
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* :c:data:`ao_expo`
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* :c:data:`ao_num`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_prim_num_max`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered_transp`
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* :c:data:`ao_expo_ordered_transp`
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.. c:var:: ao_expo_ordered_transp
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_expo_ordered_transp (ao_prim_num_max,ao_num)
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Transposed :c:data:`ao_expo_ordered`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_coef_normalized_ordered`
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* :c:data:`ao_num`
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* :c:data:`ao_prim_num_max`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_deriv2_x`
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* :c:data:`ao_deriv_1_x`
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* :c:data:`ao_dipole_x`
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_integrals_n_e`
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* :c:data:`ao_integrals_n_e_per_atom`
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* :c:data:`ao_overlap`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_pseudo_integrals_local`
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* :c:data:`ao_pseudo_integrals_non_local`
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* :c:data:`ao_spread_x`
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* :c:data:`ao_two_e_integral_alpha`
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* :c:data:`ao_two_e_integral_erf_schwartz`
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* :c:data:`ao_two_e_integral_schwartz`
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* :c:data:`ao_two_e_integrals_erf_in_map`
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* :c:data:`ao_two_e_integrals_in_map`
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.. c:var:: ao_expo_ordered_transp_per_nucl
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File : :file:`ao_basis/aos_transp.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_expo_ordered_transp_per_nucl (ao_prim_num_max,N_AOs_max,nucl_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_expo_ordered_transp`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_prim_num_max`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_n_aos`
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* :c:data:`nucl_num`
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.. c:var:: ao_l
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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integer, allocatable :: ao_l (ao_num)
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integer :: ao_l_max
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character*(128), allocatable :: ao_l_char (ao_num)
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:math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`l_to_character`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_cart_to_sphe_coef`
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* :c:data:`ao_coef_normalization_libint_factor`
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* :c:data:`ao_l_char_space`
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* :c:data:`nucl_list_shell_aos`
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.. c:var:: ao_l_char
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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integer, allocatable :: ao_l (ao_num)
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integer :: ao_l_max
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character*(128), allocatable :: ao_l_char (ao_num)
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:math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`l_to_character`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_cart_to_sphe_coef`
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* :c:data:`ao_coef_normalization_libint_factor`
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* :c:data:`ao_l_char_space`
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* :c:data:`nucl_list_shell_aos`
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.. c:var:: ao_l_char_space
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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character*(4), allocatable :: ao_l_char_space (ao_num)
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Converts an l value to a string
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_l`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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.. c:var:: ao_l_max
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File : :file:`ao_basis/aos.irp.f`
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.. code:: fortran
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integer, allocatable :: ao_l (ao_num)
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integer :: ao_l_max
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character*(128), allocatable :: ao_l_char (ao_num)
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:math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`l_to_character`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_cart_to_sphe_coef`
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* :c:data:`ao_coef_normalization_libint_factor`
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* :c:data:`ao_l_char_space`
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* :c:data:`nucl_list_shell_aos`
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.. c:var:: ao_power_ordered_transp_per_nucl
|
|
|
|
|
|
File : :file:`ao_basis/aos_transp.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: ao_power_ordered_transp_per_nucl (3,N_AOs_max,nucl_num)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_power`
|
|
* :c:data:`nucl_aos_transposed`
|
|
* :c:data:`nucl_n_aos`
|
|
* :c:data:`nucl_num`
|
|
|
|
|
|
|
|
.. c:var:: ao_prim_num_max
|
|
|
|
|
|
File : :file:`ao_basis/aos.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: ao_prim_num_max
|
|
|
|
|
|
Max number of primitives.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_prim_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef`
|
|
* :c:data:`ao_coef_normalized`
|
|
* :c:data:`ao_coef_normalized_ordered`
|
|
* :c:data:`ao_coef_normalized_ordered_transp`
|
|
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
|
* :c:data:`ao_expo`
|
|
* :c:data:`ao_expo_ordered_transp`
|
|
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
|
|
|
|
|
.. c:var:: cart_to_sphe_0
|
|
|
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|
|
File : :file:`ao_basis/spherical_to_cartesian.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: cart_to_sphe_0 (1,1)
|
|
|
|
|
|
Spherical -> Cartesian Transformation matrix for l=0
|
|
|
|
|
|
|
|
.. c:var:: cart_to_sphe_1
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|
|
|
|
|
File : :file:`ao_basis/spherical_to_cartesian.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: cart_to_sphe_1 (3,3)
|
|
|
|
|
|
Spherical -> Cartesian Transformation matrix for l=1
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_cart_to_sphe_coef`
|
|
|
|
|
|
.. c:var:: cart_to_sphe_2
|
|
|
|
|
|
File : :file:`ao_basis/spherical_to_cartesian.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: cart_to_sphe_2 (6,5)
|
|
|
|
|
|
Spherical -> Cartesian Transformation matrix for l=2
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_cart_to_sphe_coef`
|
|
|
|
|
|
.. c:var:: cart_to_sphe_3
|
|
|
|
|
|
File : :file:`ao_basis/spherical_to_cartesian.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: cart_to_sphe_3 (10,7)
|
|
|
|
|
|
Spherical -> Cartesian Transformation matrix for l=3
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_cart_to_sphe_coef`
|
|
|
|
|
|
.. c:var:: cart_to_sphe_4
|
|
|
|
|
|
File : :file:`ao_basis/spherical_to_cartesian.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: cart_to_sphe_4 (15,9)
|
|
|
|
|
|
Spherical -> Cartesian Transformation matrix for l=4
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_cart_to_sphe_coef`
|
|
|
|
|
|
.. c:var:: cart_to_sphe_5
|
|
|
|
|
|
File : :file:`ao_basis/spherical_to_cartesian.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: cart_to_sphe_5 (21,11)
|
|
|
|
|
|
Spherical -> Cartesian Transformation matrix for l=5
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_cart_to_sphe_coef`
|
|
|
|
|
|
.. c:var:: cart_to_sphe_6
|
|
|
|
|
|
File : :file:`ao_basis/spherical_to_cartesian.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: cart_to_sphe_6 (28,13)
|
|
|
|
|
|
Spherical -> Cartesian Transformation matrix for l=6
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_cart_to_sphe_coef`
|
|
|
|
|
|
.. c:var:: cart_to_sphe_7
|
|
|
|
|
|
File : :file:`ao_basis/spherical_to_cartesian.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: cart_to_sphe_7 (36,15)
|
|
|
|
|
|
Spherical -> Cartesian Transformation matrix for l=7
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_cart_to_sphe_coef`
|
|
|
|
|
|
.. c:var:: cart_to_sphe_8
|
|
|
|
|
|
File : :file:`ao_basis/spherical_to_cartesian.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: cart_to_sphe_8 (45,17)
|
|
|
|
|
|
Spherical -> Cartesian Transformation matrix for l=8
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_cart_to_sphe_coef`
|
|
|
|
|
|
.. c:var:: cart_to_sphe_9
|
|
|
|
|
|
File : :file:`ao_basis/spherical_to_cartesian.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: cart_to_sphe_9 (55,19)
|
|
|
|
|
|
Spherical -> Cartesian Transformation matrix for l=9
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_cart_to_sphe_coef`
|
|
|
|
|
|
.. c:var:: l_to_character
|
|
|
|
|
|
File : :file:`ao_basis/aos.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
character*(128), allocatable :: l_to_character (0:7)
|
|
|
|
|
|
Character corresponding to the "l" value of an |AO|
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_l`
|
|
|
|
|
|
.. c:var:: n_aos_max
|
|
|
|
|
|
File : :file:`ao_basis/aos.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: nucl_n_aos (nucl_num)
|
|
integer :: n_aos_max
|
|
|
|
|
|
Number of |AOs| per atom
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`nucl_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
|
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
|
* :c:data:`ao_power_ordered_transp_per_nucl`
|
|
* :c:data:`nucl_aos`
|
|
* :c:data:`nucl_aos_transposed`
|
|
* :c:data:`nucl_list_shell_aos`
|
|
|
|
|
|
.. c:var:: n_pt_max_i_x
|
|
|
|
|
|
File : :file:`ao_basis/dimensions_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_pt_max_integrals
|
|
integer :: n_pt_max_i_x
|
|
|
|
|
|
Number of points used in the numerical integrations.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_power`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_n_e`
|
|
* :c:data:`ao_integrals_n_e_per_atom`
|
|
* :c:data:`ao_two_e_integral_alpha`
|
|
* :c:data:`ao_two_e_integral_erf_schwartz`
|
|
* :c:data:`ao_two_e_integral_schwartz`
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :c:data:`gauleg_t2`
|
|
|
|
|
|
.. c:var:: n_pt_max_integrals
|
|
|
|
|
|
File : :file:`ao_basis/dimensions_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer :: n_pt_max_integrals
|
|
integer :: n_pt_max_i_x
|
|
|
|
|
|
Number of points used in the numerical integrations.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_power`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_n_e`
|
|
* :c:data:`ao_integrals_n_e_per_atom`
|
|
* :c:data:`ao_two_e_integral_alpha`
|
|
* :c:data:`ao_two_e_integral_erf_schwartz`
|
|
* :c:data:`ao_two_e_integral_schwartz`
|
|
* :c:data:`ao_two_e_integrals_erf_in_map`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :c:data:`gauleg_t2`
|
|
|
|
|
|
.. c:var:: nucl_aos
|
|
|
|
|
|
File : :file:`ao_basis/aos.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: nucl_aos (nucl_num,N_AOs_max)
|
|
|
|
|
|
List of |AOs| centered on each atom
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`nucl_n_aos`
|
|
* :c:data:`nucl_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`nucl_aos_transposed`
|
|
* :c:data:`nucl_list_shell_aos`
|
|
|
|
|
|
.. c:var:: nucl_aos_transposed
|
|
|
|
|
|
File : :file:`ao_basis/aos_transp.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: nucl_aos_transposed (N_AOs_max,nucl_num)
|
|
|
|
|
|
List of AOs attached on each atom
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`nucl_aos`
|
|
* :c:data:`nucl_n_aos`
|
|
* :c:data:`nucl_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
|
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
|
* :c:data:`ao_power_ordered_transp_per_nucl`
|
|
|
|
|
|
.. c:var:: nucl_list_shell_aos
|
|
|
|
|
|
File : :file:`ao_basis/aos.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: nucl_list_shell_aos (nucl_num,N_AOs_max)
|
|
integer, allocatable :: nucl_num_shell_aos (nucl_num)
|
|
|
|
|
|
Index of the shell type |AOs| and of the corresponding |AOs|
|
|
By convention, for p,d,f and g |AOs|, we take the index
|
|
of the |AO| with the the corresponding power in the x axis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_l`
|
|
* :c:data:`ao_power`
|
|
* :c:data:`nucl_aos`
|
|
* :c:data:`nucl_n_aos`
|
|
* :c:data:`nucl_num`
|
|
|
|
|
|
|
|
.. c:var:: nucl_n_aos
|
|
|
|
|
|
File : :file:`ao_basis/aos.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: nucl_n_aos (nucl_num)
|
|
integer :: n_aos_max
|
|
|
|
|
|
Number of |AOs| per atom
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`nucl_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
|
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
|
* :c:data:`ao_power_ordered_transp_per_nucl`
|
|
* :c:data:`nucl_aos`
|
|
* :c:data:`nucl_aos_transposed`
|
|
* :c:data:`nucl_list_shell_aos`
|
|
|
|
|
|
.. c:var:: nucl_num_shell_aos
|
|
|
|
|
|
File : :file:`ao_basis/aos.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer, allocatable :: nucl_list_shell_aos (nucl_num,N_AOs_max)
|
|
integer, allocatable :: nucl_num_shell_aos (nucl_num)
|
|
|
|
|
|
Index of the shell type |AOs| and of the corresponding |AOs|
|
|
By convention, for p,d,f and g |AOs|, we take the index
|
|
of the |AO| with the the corresponding power in the x axis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_l`
|
|
* :c:data:`ao_power`
|
|
* :c:data:`nucl_aos`
|
|
* :c:data:`nucl_n_aos`
|
|
* :c:data:`nucl_num`
|
|
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: ao_power_index:
|
|
|
|
|
|
File : :file:`ao_basis/aos.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer function ao_power_index(nx,ny,nz)
|
|
|
|
|
|
Unique index given to a triplet of powers:
|
|
|
|
:math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1`
|
|
|
|
|
|
.. c:function:: ao_value:
|
|
|
|
|
|
File : :file:`ao_basis/aos_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function ao_value(i,r)
|
|
|
|
|
|
Returns the value of the i-th ao at point $\textbf{r}$
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_coef_normalized_ordered_transp`
|
|
* :c:data:`ao_power`
|
|
* :c:data:`ao_expo_ordered_transp`
|
|
* :c:data:`ao_prim_num`
|
|
* :c:data:`ao_nucl`
|
|
* :c:data:`nucl_coord`
|
|
|
|
|
|
.. c:function:: give_all_aos_and_grad_and_lapl_at_r:
|
|
|
|
|
|
File : :file:`ao_basis/aos_in_r.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
|
|
|
|
|
|
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
|
|
output :
|
|
|
|
* aos_array(i) = ao(i) evaluated at $\textbf{r}$
|
|
* aos_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
|
* :c:data:`ao_power_ordered_transp_per_nucl`
|
|
* :c:data:`nucl_n_aos`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_prim_num`
|
|
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
|
* :c:data:`nucl_aos_transposed`
|
|
* :c:data:`nucl_coord`
|
|
* :c:data:`nucl_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`give_all_mos_and_grad_and_lapl_at_r`
|
|
|
|
|
|
.. c:function:: give_all_aos_and_grad_at_r:
|
|
|
|
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File : :file:`ao_basis/aos_in_r.irp.f`
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.. code:: fortran
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subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
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input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
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output :
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* aos_array(i) = ao(i) evaluated at ro
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* aos_grad_array(1,i) = gradient X of the ao(i) evaluated at $\textbf{r}$
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_power_ordered_transp_per_nucl`
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* :c:data:`nucl_n_aos`
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* :c:data:`ao_num`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`give_all_mos_and_grad_at_r`
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.. c:function:: give_all_aos_at_r:
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File : :file:`ao_basis/aos_in_r.irp.f`
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.. code:: fortran
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subroutine give_all_aos_at_r(r,aos_array)
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input : r == r(1) = x and so on
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output : aos_array(i) = aos(i) evaluated in $\textbf{r}$
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_expo_ordered_transp_per_nucl`
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* :c:data:`ao_power_ordered_transp_per_nucl`
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* :c:data:`nucl_n_aos`
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* :c:data:`ao_num`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
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* :c:data:`nucl_aos_transposed`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_num`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`give_all_mos_at_r`
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.. c:function:: primitive_value:
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File : :file:`ao_basis/aos_in_r.irp.f`
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.. code:: fortran
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double precision function primitive_value(i,j,r)
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Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r}
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**without the coefficient**
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_expo_ordered_transp`
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* :c:data:`ao_nucl`
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* :c:data:`nucl_coord`
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* :c:data:`ao_power`
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