xtb_hcore Module Reference

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

Functions/Subroutines
subroutine, public	gfn0_huckel (qs_env, cnumbers, charges, huckel, dhuckel, dqhuckel, calculate_forces)
	...
subroutine, public	gfn1_huckel (qs_env, cnumbers, huckel, dhuckel, calculate_forces)
	...
subroutine, public	gfn0_kpair (qs_env, kijab)
	...
subroutine, public	gfn1_kpair (qs_env, kijab)
	...

Detailed Description

Calculation of EHT matrix elements 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

gfn0_huckel()

subroutine, public xtb_hcore::gfn0_huckel	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in)	cnumbers,
		real(kind=dp), dimension(:), intent(in)	charges,
		real(kind=dp), dimension(:, :), allocatable	huckel,
		real(kind=dp), dimension(:, :), allocatable	dhuckel,
		real(kind=dp), dimension(:, :), allocatable	dqhuckel,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
cnumbers	...
charges	...
huckel	...
dhuckel	...
dqhuckel	...
calculate_forces	...

Definition at line 56 of file xtb_hcore.F.

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gfn1_huckel()

subroutine, public xtb_hcore::gfn1_huckel	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in)	cnumbers,
		real(kind=dp), dimension(:, :), allocatable	huckel,
		real(kind=dp), dimension(:, :), allocatable	dhuckel,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
cnumbers	...
huckel	...
dhuckel	...
calculate_forces	...

Definition at line 121 of file xtb_hcore.F.

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gfn0_kpair()

subroutine, public xtb_hcore::gfn0_kpair	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:, :, :, :), allocatable	kijab
	)

...

Parameters

qs_env	...
kijab	...

Definition at line 202 of file xtb_hcore.F.

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gfn1_kpair()

subroutine, public xtb_hcore::gfn1_kpair	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:, :, :, :), allocatable	kijab
	)

...

Parameters

qs_env	...
kijab	...

Definition at line 321 of file xtb_hcore.F.

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