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| subroutine | valence_approximation::set_custom_resonance_from_file (io, filename) |
| | Reads section of the text file with the User defined resonance parameters and saves it in a public array "user_custom_resonance", which can then be accessed by subroutines calculating integrals. More...
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| subroutine | valence_approximation::set_custom_sto_exponents_from_file (io, filename) |
| | Reads section of the text file with the User defined STO exponents and saves it in a public array "user_custom_sto_exponents", which can then be accessed by subroutines of this module. More...
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| subroutine | valence_approximation::set_custom_core_attractions_from_file (io, filename) |
| | Reads section of the text file with the User defined core attractions and saves it in a public array "user_custom_core_attractions", which can then be accessed by subroutines of this module. More...
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| subroutine | valence_approximation::set_custom_core_charges_from_file (io, filename) |
| | Reads section of the text file with the User defined core charges and saves it in a public array "user_custom_core_charges", which can then be accessed by subroutines of this module. More...
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| subroutine | valence_approximation::set_custom_slater_condon_from_file (io, filename) |
| | Reads section of the text file with the User defined Slater-Condon parameters and saves them in a public array "user_custom_slater_condon", which can then be accessed by subroutines of this module. More...
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| subroutine | valence_approximation::set_dsk_rho_from_slater_condon () |
| | Extracts MNDO/m DSK \(\rho\) parameters from equations in the one-center limit. More...
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| integer function | sc_idx (typ, k, l1, l2) |
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| real function | f0pp_fn (x, pars) |
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| real function | f2dd_fn (x, pars) |
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| real function | f0dd_fn (x, pars) |
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| real function | g1pd_fn (x, pars) |
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| real function | best_rho (fn, rbrack, ostat) |
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| real function | valence_approximation::corecharge (atom) |
| | Returns semiempirical core charge from the database for the given atom depending on parameterization. Public varialbe "parametrization" must be defined for this function to work properly. More...
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| real function | valence_approximation::slaterexponent (someOrbital) |
| | Returns semiempirical Slater exponent from the database for the given orbital depending on parameterization. Public varialbe "parametrization" must be defined for this function to work properly. For the input orbital angular part must be defined. The function does not check whether this orbital is a STO primitive. This is a responsibility of the calling program to identify this. More...
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| real function | valence_approximation::get_interatomic_hopping_parameter_generic (atnum1, n1, l1, m1, atnum2, n2, l2, m2) |
| | Retrieves interatomic hopping parameter from stored values for given quantum numbers of a pair of orbitals. There are two sets of parameters, for SCF and SLG, which can be selected with the global variable va_ifslg. More...
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| real function | valence_approximation::get_interatomic_hopping_parameter (orbital1, orbital2) |
| | Wrapper for get_interatomic_hopping_parameter_generic with STO orbital arguments. More...
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| real function | valence_approximation::get_core_attraction_parameter_generic (atnum, n, l) |
| | Retrieves core attraction parameter from stored values for given quantum numbers of orbital. More...
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| real function | valence_approximation::get_core_attraction_parameter (orb) |
| | Wrapper for get_core_attraction_parameter_generic with STO orbital argument. More...
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| real function | valence_approximation::attractiontocore_sto (someOrbital) |
| | Wrapper for get_core_attraction_parameter_generic with STO orbital argument and additional checks. More...
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| real function | valence_approximation::attractiontocore_recfun (orbital1, orbital2) |
| | Wrapper to call attractionToCore_STO with oneElectronicMatrixElement More...
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| real function | valence_approximation::attractiontocore (orbital1, orbital2) |
| | Calculates attraction to core for given pair of orbitals. More...
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| real function | valence_approximation::get_slater_condon_parameter_generic (atnum, typ, k, n1, l1, n2, l2) |
| | Retrieves required Slater-Condon parameter from stored values for the given quantum numbers of orbitals and atomic number. Typ can take values "F" and "G". More...
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| integer function | valence_approximation::rho_radint_idx (k, l1, l2) |
| | Converts k, l1, l2 of DSK \(\rho^{l1,l2}_k \) paramters to index in first dimension of user_custom_dsk_rho. Indices in user_custom_radint are structured identically. If such combination of k, l1, l2 is not present, returns zero. More...
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| real function | valence_approximation::get_dsk_rho_parameter_generic (atnum, k, l1, l2) |
| | Returns DSK \( \rho \) parameter stored in user_custom_dsk_rho. More...
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| real function | valence_approximation::get_custom_radint_generic (atnum, k, l1, l2) |
| | Returns custom radial integral stored in user_custom_radint. More...
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| real function | valence_approximation::resonanceintegral (orbital1, orbital2, slg) |
| | Calculates semiempirical resonance integral \( \beta = \left<1\left|-\frac{1}{2}\Delta-V_{1}-V_{2}\right|2\right> \). More...
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| real function | valence_approximation::resonanceintegral_sto (orbital1, orbital2) |
| | Calculates semiempirical resonance integral for STO orbitals. More...
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| real function | valence_approximation::one_centre_two_electron_integral_gen (orbital1, orbital2, orbital3, orbital4) |
| | Calculates one-centre two-electron integrals from the Slater-Condon parameters. This is the most general procedure that works for any parameterization provided that SC parameters are defined according to this parameterization. It will also work for ab initio calculation provided that SC parameters are calculated analytically in advance. Custom SC parameters can be suplied through the text file and defined in the calling procedure using the subroutines of this module. If no custom SC parameters are defined, then the database values are used - collected in ValenceApproximation.f90 for five parameterizations: NDO, MINDO/3, MNDO, PM3, AM1. Satisfies the following order of orbitals: (1*(r1)2(r1)|3*(r2)4(r2)). More...
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| real function | valence_approximation::one_centre_two_electron_integral_atomic (orbital1, orbital2, orbital3, orbital4) |
| | Calculates one-centre two-electron integrals for pure atomic orbitals from the Slater-Condon parameters. Input orbitals must be purely atomic (with defined n,l,m quantum numbers) and belong to the same atom. Satisfies the following order of orbitals: (1*(r1)2(r1)|3*(r2)4(r2)). More...
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| real function | valence_approximation::get_generalised_slater_condon (atnum, k, n1, l1, n2, l2, n3, l3, n4, l4) |
| | This function returns generalised Slater-Condon parameter R^{k} from the database for given atomic number and a set of quantum numbers. For the time being it only returns F^{k} and G^{k} Slater-Condon parameters as they are the only ones that appear in the semi-empirical calculations. However, this function can be used in the future, if we consider general R^{k} parameters. More...
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| real function | valence_approximation::gaunt_product_cubic_harmonics (k, l1, m1, l2, m2, l3, m3, l4, m4) |
| | This function calculates the product of the Gaunt coefficients, that can be used to calculate one-centre two-electronic integrals over cubic (real) harmonics. More...
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| subroutine | valence_approximation::getatomicchargedistributionsparameters_mndo (atom, D, rho) |
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| subroutine | valence_approximation::getonecenteredtwoelectronicparameters_mndo (atom, Gss, Gpp, Gp2, Gsp, Hsp, Hp2) |
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| real function | valence_approximation::getspecificcorerepulsionparameter_mndo (atom) |
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| real function | valence_approximation::slatercondonparameter (k, orbital1, orbital2, orbital3, orbital4) |
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| subroutine | valence_approximation::getslatercondontable_f (atomicNumber, table) |
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| subroutine | valence_approximation::getslatercondontable_g (atomicNumber, table) |
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| integer function | valence_approximation::getnumberofdelectronsinsubshell (atomicNumber) |
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| integer function | valence_approximation::getnumberoffelectronsinsubshell (atomicNumber) |
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| character(len=6), pointer, public | valence_approximation::parametrization => NULL() |
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| character(len=6), target, public | valence_approximation::mndo_name ='MNDO' |
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| character(len=6), target, public | valence_approximation::ndo_name ='NDO' |
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| character(len=6), target, public | valence_approximation::mindo3_name ='MINDO3' |
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| character(len=6), target, public | valence_approximation::pm3_name ='PM3' |
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| character(len=6), target, public | valence_approximation::am1_name ='AM1' |
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| real, dimension(:,:,:,:), allocatable, public | valence_approximation::resonanceparameters |
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| logical, public | valence_approximation::va_ifslg = .false. |
| | Selects type of parametrization, SLG or SCF, in get_interatomic_hopping_parameter_generic. More...
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| type(user_resonance_par), dimension(:), allocatable, public | valence_approximation::user_custom_resonance |
| | Array to store undefault (defined by the User) resonance parameters: More...
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| type(user_orbital_par), dimension(:), allocatable, public | valence_approximation::user_custom_sto_exponents |
| | Array to store undefault (defined by the User) orbital STO exponents: More...
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| type(user_orbital_par), dimension(:), allocatable, public | valence_approximation::user_custom_core_attractions |
| | Array to store undefault (defined by the User) core attractions: More...
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| type(user_atom_par), dimension(:), allocatable, public | valence_approximation::user_custom_core_charges |
| | Array to store undefault (defined by the User) core charges: More...
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| type(user_sc_par), dimension(:), allocatable, public | valence_approximation::user_custom_slater_condon |
| | Array to store undefault (defined by the User) Slater-Condon parameters: More...
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| integer, dimension(118), public | valence_approximation::va_atnum_idx = 0 |
| | Stores correspondence between atomic number and second index in user_dsk_rho and user_mndo_radint. More...
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| integer, public | valence_approximation::va_max_atnum |
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| real, dimension(:,:), allocatable, target, public | valence_approximation::user_custom_dsk_rho |
| | Stores \(rho\) parameters for DSK potential First index corresponds to [ 1 - 0ss, 2 - 0pp, 3 - 2pp, 4 - 1sp, 5 - 0dd, 6 - 2dd, 7 - 4dd, 8 - 2sd, 9 - 1pd, 10 - 3pd ]. More...
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| real, dimension(:,:), allocatable, target, public | valence_approximation::user_custom_radint |
| | Stores one-electronic radial integrals \(\left<\mu | r^k | \nu\right>\) for MNDO calculation. First index is same as for user_dsk_rho. More...
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| integer, dimension(0:3, 0:3), save, public | valence_approximation::sc_f0_cortab = reshape([ 1, 2, 4, 7, 2, 3, 5, 8, 4, 5, 6, 9, 7, 8, 9, 10 ], [4,4]) |
| | Correspondence table between a pair of (l1,l2) quantum numbers and first index of arrays "SlaterCondonF0Parameters" saved in "ValenceApproximation.f90". Order in ValenceApproximation: 00, 10, 11, 20, 21, 22, 30, 31, 32, 33. More...
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| integer, dimension(1:3, 1:3), save, public | valence_approximation::sc_f2_cortab = reshape([ 1, 2, 4, 2, 3, 5, 4, 5, 6 ], [3,3]) |
| | Correspondence table between a pair of (l1,l2) quantum numbers and first index of arrays "SlaterCondonF2Parameters" saved in "ValenceApproximation.f90". Order in ValenceApproximation: 11, 21, 22, 31, 32, 33. More...
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| integer, dimension(2:3, 2:3), save, public | valence_approximation::sc_f4_cortab = reshape([ 1, 2, 2, 3 ], [2,2]) |
| | Correspondence table between a pair of (l1,l2) quantum numbers and first index of arrays "SlaterCondonF4Parameters" saved in "ValenceApproximation.f90". Order in ValenceApproximation: 22, 32, 33. More...
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| integer, dimension(0:3, 0:3), save, public | valence_approximation::sc_g1_cortab = reshape([ 0, 1, 0, 0, 1, 0, 2, 0, 0, 2, 0, 3, 0, 0, 3, 0 ], [4,4]) |
| | Correspondence table between a pair of (l1,l2) quantum numbers and first index of arrays "SlaterCondonG1Parameters" saved in "ValenceApproximation.f90". If an element is equal to zero, then there is no G1 parameter for a given pair of (l1,l2). Order in ValenceApproximation: 10, 21, 23. More...
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