tblite_wavefunction_mulliken Module Reference

Wavefunction analysis via Mulliken populations. More...

Functions/Subroutines
subroutine, public	get_mulliken_shell_charges (bas, smat, pmat, n0sh, qsh, partition, columns)
	Mulliken shell charges from full or column-distributed matrices.
subroutine, public	get_mulliken_atomic_multipoles (bas, mpmat, pmat, mpat, partition, columns)
	Atomic multipoles from full or column-distributed matrices.
subroutine, public	get_mulliken_shell_multipoles (bas, mpmat, pmat, mpsh)
subroutine, public	get_molecular_dipole_moment (mol, qat, dpat, dpmom)
subroutine, public	get_molecular_quadrupole_moment (mol, qat, dpat, qpat, qpmom)
subroutine, public	get_mayer_bond_orders (mol, bas, smat, pmat, mbo, partition)
	Evaluate Wiberg/Mayer bond orders including factor 2 scaling for open-shell cases.
subroutine, public	contract_mayer_columns (bas, ps, pst, mbo, columns, transposed)
	Contract owned PS columns with the corresponding rows into atom pairs. Distributed callers supply the rows as columns of the transposed product.

Detailed Description

Wavefunction analysis via Mulliken populations.

Function/Subroutine Documentation

contract_mayer_columns()

subroutine, public tblite_wavefunction_mulliken::contract_mayer_columns	(	type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(in)	ps,
		real(wp), dimension(:, :), intent(in)	pst,
		real(wp), dimension(:, :), intent(out)	mbo,
		integer, dimension(:), intent(in)	columns,
		logical, intent(in), optional	transposed )

Contract owned PS columns with the corresponding rows into atom pairs. Distributed callers supply the rows as columns of the transposed product.

Parameters

[in]	bas	Basis set information
[in]	ps	Owned columns of the density-overlap product
[in]	pst	Corresponding rows of the product, optionally stored as transposed columns
[out]	mbo	Atom-pair bond-order contributions from these columns
[in]	columns	Global indices of the owned columns
[in]	transposed	Whether pst stores transposed columns; absent means ordinary rows

get_mayer_bond_orders()

subroutine, public tblite_wavefunction_mulliken::get_mayer_bond_orders	(	type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(in)	smat,
		real(wp), dimension(:, :, :), intent(in)	pmat,
		real(wp), dimension(:, :, :), intent(out)	mbo,
		type(work_partition), intent(in), optional	partition )

Evaluate Wiberg/Mayer bond orders including factor 2 scaling for open-shell cases.

Parameters

[in]	mol	Molecular structure data
[in]	bas	Basis set information
[in]	smat	Overlap matrix
[in]	pmat	Density matrix
[out]	mbo	Wiberg/Mayer bond orders
[in]	partition	Optional ownership of the outer atom of each unordered pair

get_mulliken_atomic_multipoles()

subroutine, public tblite_wavefunction_mulliken::get_mulliken_atomic_multipoles	(	type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :, :), intent(in)	mpmat,
		real(wp), dimension(:, :, :), intent(in)	pmat,
		real(wp), dimension(:, :, :), intent(out)	mpat,
		type(work_partition), intent(in), optional	partition,
		integer, dimension(2), intent(in), optional	columns )

Atomic multipoles from full or column-distributed matrices.

Parameters

[in]	bas	Basis set information
[in]	mpmat	Multipole integrals [component, row, column] in full or local-column storage
[in]	pmat	Density matrices in the same column layout as mpmat
[out]	mpat	Partial atomic multipoles per spin, additive across partitions
[in]	partition	Optional ownership of output atoms; contributions add across partitions
[in]	columns	Inclusive global column range for local storage; overrides atom ownership

get_mulliken_shell_charges()

subroutine, public tblite_wavefunction_mulliken::get_mulliken_shell_charges	(	type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(in)	smat,
		real(wp), dimension(:, :, :), intent(in)	pmat,
		real(wp), dimension(:), intent(in)	n0sh,
		real(wp), dimension(:, :), intent(out)	qsh,
		type(work_partition), intent(in), optional	partition,
		integer, dimension(2), intent(in), optional	columns )

Mulliken shell charges from full or column-distributed matrices.

Parameters

[in]	bas	Basis set information
[in]	smat	Overlap matrix in full or local-column storage
[in]	pmat	Density matrices in the same column layout as smat
[in]	n0sh	Neutral shell occupations
[out]	qsh	Partial shell charges and magnetizations, additive across partitions
[in]	partition	Optional ownership of output shells; contributions add across partitions
[in]	columns	Inclusive global column range for local storage; overrides shell ownership