iao_analysis Module Reference

Calculate intrinsic atomic orbitals and analyze wavefunctions. More...

Data Types
interface	iao_calculate_dmat

Functions/Subroutines
subroutine, public	iao_wfn_analysis (qs_env, iao_env, unit_nr, c_iao_coef, mos, bond_centers)
	...
subroutine, public	iao_charges (p_matrix, charges)
	compute the atomic charges (orthogonal basis)
subroutine, public	print_center_spread (moments, nocc, print_section, iounit)
	prints charge center and spreads for all orbitals

Detailed Description

Calculate intrinsic atomic orbitals and analyze wavefunctions.

History

03.2023 created [JGH]

Author

JGH

Function/Subroutine Documentation

iao_wfn_analysis()

subroutine, public iao_analysis::iao_wfn_analysis	(	type(qs_environment_type), pointer	qs_env,
		type(iao_env_type), intent(in)	iao_env,
		integer, intent(in)	unit_nr,
		type(cp_fm_type), dimension(:), optional, allocatable	c_iao_coef,
		type(mo_set_type), dimension(:), optional, pointer	mos,
		real(kind=dp), dimension(:, :, :), optional	bond_centers
	)

...

Parameters

qs_env	...
iao_env	...
unit_nr	...
c_iao_coef	...
mos	...
bond_centers	...

Definition at line 145 of file iao_analysis.F.

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iao_charges()

subroutine, public iao_analysis::iao_charges	(	type(dbcsr_type)	p_matrix,
		real(kind=dp), dimension(:)	charges
	)

compute the atomic charges (orthogonal basis)

Parameters

p_matrix	...
charges	...

Definition at line 939 of file iao_analysis.F.

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print_center_spread()

subroutine, public iao_analysis::print_center_spread	(	real(kind=dp), dimension(:, :, :), intent(in)	moments,
		integer, dimension(:), intent(in)	nocc,
		type(section_vals_type), optional, pointer	print_section,
		integer, intent(in), optional	iounit
	)

prints charge center and spreads for all orbitals

Parameters

moments	...
nocc	...
print_section	...
iounit	...

Definition at line 1151 of file iao_analysis.F.

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