xtb_spinpol Module Reference

Calculation of Spin Polarisation contributions in xTB. More...

Functions/Subroutines
subroutine, public	build_xtb_spinpol (qs_env, ks_matrix, matrix_p, energy, sap_int, calculate_forces, just_energy)
	...
subroutine, public	xtb_spinpol_hessian (qs_env, ks_matrix, matrix_p1)
	...
subroutine, public	xtb_spinpol_hforce (qs_env, matrix_p0, matrix_p1)
	...

Detailed Description

Calculation of Spin Polarisation contributions in xTB.

Author

JGH

Function/Subroutine Documentation

build_xtb_spinpol()

subroutine, public xtb_spinpol::build_xtb_spinpol	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	ks_matrix,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_p,
		type(qs_energy_type), pointer	energy,
		type(sap_int_type), dimension(:), pointer	sap_int,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy
	)

...

Parameters

qs_env	...
ks_matrix	...
matrix_p	...
energy	...
sap_int	...
calculate_forces	...
just_energy	...

Definition at line 75 of file xtb_spinpol.F.

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xtb_spinpol_hessian()

subroutine, public xtb_spinpol::xtb_spinpol_hessian	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	ks_matrix,
		type(dbcsr_p_type), dimension(:), pointer	matrix_p1
	)

...

Parameters

qs_env	...
ks_matrix	...
matrix_p1	...

Definition at line 454 of file xtb_spinpol.F.

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xtb_spinpol_hforce()

subroutine, public xtb_spinpol::xtb_spinpol_hforce	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix_p0,
		type(dbcsr_p_type), dimension(:), pointer	matrix_p1
	)

...

Parameters

qs_env	...
matrix_p0	...
matrix_p1	...

Definition at line 566 of file xtb_spinpol.F.

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