xtb_matrices Module Reference

Calculation of Overlap and Hamiltonian matrices in xTB Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118. More...

Data Types
type	neighbor_atoms_type

Functions/Subroutines
subroutine, public	build_xtb_matrices (qs_env, para_env, calculate_forces)
	... More...
subroutine, public	xtb_hab_force (qs_env, p_matrix)
	... More...
subroutine, public	build_xtb_ks_matrix (qs_env, calculate_forces, just_energy, ext_ks_matrix)
	... More...

Detailed Description

Calculation of Overlap and Hamiltonian matrices in xTB Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118.

Author

JGH

Function/Subroutine Documentation

build_xtb_matrices()

subroutine, public xtb_matrices::build_xtb_matrices	(	type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
para_env	...
calculate_forces	...

Definition at line 133 of file xtb_matrices.F.

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xtb_hab_force()

subroutine, public xtb_matrices::xtb_hab_force	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_type), pointer	p_matrix
	)

...

Parameters

qs_env	...
p_matrix	...

Definition at line 986 of file xtb_matrices.F.

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build_xtb_ks_matrix()

subroutine, public xtb_matrices::build_xtb_ks_matrix	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy,
		type(dbcsr_p_type), dimension(:), optional, pointer	ext_ks_matrix
	)

...

Parameters

qs_env	...
calculate_forces	...
just_energy	...
ext_ks_matrix	...

Definition at line 1520 of file xtb_matrices.F.

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