Cartesius Library
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Functions/Subroutines | |
subroutine | createbasisofatomicorbitals (system, basis, typeOfBasis, parameters) |
subroutine | createbasisofatomicorbitals_new (system, basis, typeOfBasis, parameters) |
Procedure creates basis set of atomic valence orbitals for the particle. User needs to specify type of basis ('STO', 'H-2', 'H-3', 'Bunge' or 'Koga') by using global variable "typeOfBasis" (see 'orbitals.f90'). 'Parameters' is an optional array used in the case of user specified values of orbital exponents. More... | |
subroutine | createbasisofatomicorbitals_full (system, basis, typeOfBasis, parameters) |
Procedure creates basis set of atomic orbitals for the particle. User needs to specify type of basis ('STO', 'H-2', 'H-3', 'Bunge' or 'Koga') by using global variable "typeOfBasis" (see 'orbitals.f90'). 'Parameters' is an optional array used in the case of undefault (specified by user) values of orbital exponents. More... | |
subroutine | initallatomicorbitals_node (atomicNode) |
Wrapper to interface the initialization of all atomic orbitals with DoSomethingToTree More... | |
subroutine | initvalenceatomicorbitals_node (atomicNode) |
Wrapper to interface the initialization of valence atomic orbitals with DoSomethingToTree More... | |
subroutine | initallatomicorbitals (atom) |
Initializes the full set of atomic orbitals without defining their orbital expansions. More... | |
subroutine | initvalenceatomicorbitals (atom) |
Initializes the set of valence atomic orbitals without defining their orbital expansions. More... | |
subroutine | read_atomic_basis_set (atomicNumber, s, p, d, f) |
subroutine | printradialparts (input_basis, r_max, io, file_name) |
Routine to print radial parts of atomic orbitals for visualization: More... | |
subroutine | printradialpartforhybridorbital (s, p, x, r_max, io, file_name) |
Routine to print hybrid atomic orbitals for visualization: More... | |
subroutine | getquantumnumbersofatomicvalenceorbitals (atomicNumber, sizeOfBasis, principal, angular, azimuthal) |
Returns arrays of quantum numbers (principal, angular, azimuthal) of valence electrons based on the atomic number. More... | |
subroutine | getquantumnumbersofatomicorbitals (atomicNumber, sizeOfBasis, principal, angular, azimuthal) |
Builds the atomic orbital quantum numbers. The order is based on the aufbau principle. More... | |
subroutine | set_of_primitives_for_h3_orbital (exponents, n, l, set_of_primitives) |
subroutine | reset_h3_basis_set (basis, new_exponents) |
subroutine | resetoccupationnumbers (basis, ns, ls, occupations) |
subroutine | find_nodes_of_ao (ao, nodes) |
Subroutine to find nodes of radial part of atomic orbital numerically. More... | |
real function | value_of_ao_radial_part (ao, R) |
Function to calculate value of rR_nl(r) for atomic orbital at point R (in a.u.). More... | |
Variables | |
real, dimension(:), allocatable, public | s_exponents_h3 |
real, dimension(:), allocatable, public | p_exponents_h3 |
real, dimension(:), allocatable, public | d_exponents_h3 |
real, dimension(:), allocatable, public | f_exponents_h3 |
subroutine basis_set_creator::createbasisofatomicorbitals | ( | type(node), intent(inout) | system, |
type(orbital_ptr), dimension(:), intent(out), allocatable, target | basis, | ||
character(len=*), intent(in) | typeOfBasis, | ||
real, dimension(:), optional | parameters | ||
) |
subroutine basis_set_creator::createbasisofatomicorbitals_full | ( | type(node), intent(inout) | system, |
type(orbital_ptr), dimension(:), intent(out), allocatable, target | basis, | ||
character(len=*), intent(in) | typeOfBasis, | ||
real, dimension(:), optional | parameters | ||
) |
Procedure creates basis set of atomic orbitals for the particle. User needs to specify type of basis ('STO', 'H-2', 'H-3', 'Bunge' or 'Koga') by using global variable "typeOfBasis" (see 'orbitals.f90'). 'Parameters' is an optional array used in the case of undefault (specified by user) values of orbital exponents.
initAllAtomicOrbitals
and setRadialPartsForAtomicOrbitals
subroutine basis_set_creator::createbasisofatomicorbitals_new | ( | type(node), intent(inout) | system, |
type(orbital_ptr), dimension(:), intent(out), allocatable, target | basis, | ||
character(len=*), intent(in) | typeOfBasis, | ||
real, dimension(:), optional | parameters | ||
) |
Procedure creates basis set of atomic valence orbitals for the particle. User needs to specify type of basis ('STO', 'H-2', 'H-3', 'Bunge' or 'Koga') by using global variable "typeOfBasis" (see 'orbitals.f90'). 'Parameters' is an optional array used in the case of user specified values of orbital exponents.
initValenceAtomicOrbitals
and setRadialPartsForAtomicOrbitals
subroutine basis_set_creator::find_nodes_of_ao | ( | type(orbital), intent(inout) | ao, |
real, dimension(:), intent(out), allocatable | nodes | ||
) |
Subroutine to find nodes of radial part of atomic orbital numerically.
subroutine basis_set_creator::getquantumnumbersofatomicorbitals | ( | integer, intent(inout) | atomicNumber, |
integer, intent(out) | sizeOfBasis, | ||
integer, dimension(:), intent(out), allocatable | principal, | ||
integer, dimension(:), intent(out), allocatable | angular, | ||
integer, dimension(:), intent(out), allocatable | azimuthal | ||
) |
Builds the atomic orbital quantum numbers. The order is based on the aufbau principle.
subroutine basis_set_creator::getquantumnumbersofatomicvalenceorbitals | ( | integer, intent(in) | atomicNumber, |
integer, intent(out) | sizeOfBasis, | ||
integer, dimension(:), intent(out), allocatable | principal, | ||
integer, dimension(:), intent(out), allocatable | angular, | ||
integer, dimension(:), intent(out), allocatable | azimuthal | ||
) |
Returns arrays of quantum numbers (principal, angular, azimuthal) of valence electrons based on the atomic number.
subroutine basis_set_creator::initallatomicorbitals | ( | type(particle), intent(in), pointer | atom | ) |
Initializes the full set of atomic orbitals without defining their orbital expansions.
subroutine basis_set_creator::initallatomicorbitals_node | ( | type(node), intent(inout) | atomicNode | ) |
Wrapper to interface the initialization of all atomic orbitals with DoSomethingToTree
subroutine basis_set_creator::initvalenceatomicorbitals | ( | type(particle), intent(in), pointer | atom | ) |
Initializes the set of valence atomic orbitals without defining their orbital expansions.
subroutine basis_set_creator::initvalenceatomicorbitals_node | ( | type(node), intent(inout) | atomicNode | ) |
Wrapper to interface the initialization of valence atomic orbitals with DoSomethingToTree
subroutine basis_set_creator::printradialpartforhybridorbital | ( | type(orbital_ptr), intent(inout) | s, |
type(orbital_ptr), intent(inout) | p, | ||
real, intent(in) | x, | ||
real, intent(in) | r_max, | ||
integer, intent(in) | io, | ||
character(len=*), intent(in) | file_name | ||
) |
Routine to print hybrid atomic orbitals for visualization:
subroutine basis_set_creator::printradialparts | ( | type(orbital_ptr), dimension(:), intent(inout) | input_basis, |
real, intent(in) | r_max, | ||
integer, intent(in) | io, | ||
character(len=*), intent(in) | file_name | ||
) |
Routine to print radial parts of atomic orbitals for visualization:
subroutine basis_set_creator::read_atomic_basis_set | ( | integer, intent(in) | atomicNumber, |
type(primitive), dimension(:,:), intent(inout), allocatable | s, | ||
type(primitive), dimension(:,:), intent(inout), allocatable | p, | ||
type(primitive), dimension(:,:), intent(inout), allocatable | d, | ||
type(primitive), dimension(:,:), intent(inout), allocatable | f | ||
) |
subroutine basis_set_creator::reset_h3_basis_set | ( | type(orbital_ptr), dimension(:), intent(inout) | basis, |
real, dimension(:), intent(inout) | new_exponents | ||
) |
subroutine basis_set_creator::resetoccupationnumbers | ( | type(orbital_ptr), dimension(:), intent(inout) | basis, |
integer, dimension(:), intent(in) | ns, | ||
integer, dimension(:), intent(in) | ls, | ||
integer, dimension(:), intent(in) | occupations | ||
) |
subroutine basis_set_creator::set_of_primitives_for_h3_orbital | ( | real, dimension(:), intent(in) | exponents, |
integer, intent(in) | n, | ||
integer, intent(in) | l, | ||
type(primitive), dimension(:), intent(out), allocatable | set_of_primitives | ||
) |
real function basis_set_creator::value_of_ao_radial_part | ( | type(orbital), intent(inout) | ao, |
real, intent(in) | R | ||
) |
Function to calculate value of rR_nl(r) for atomic orbital at point R (in a.u.).
real, dimension(:), allocatable, public basis_set_creator::d_exponents_h3 |
real, dimension(:), allocatable, public basis_set_creator::f_exponents_h3 |
real, dimension(:), allocatable, public basis_set_creator::p_exponents_h3 |
real, dimension(:), allocatable, public basis_set_creator::s_exponents_h3 |