Calculation of Overlap and Hamiltonian matrices in DFTB. More...

Functions
subroutine, public	build_dftb_matrices (qs_env, para_env, calculate_forces, error)
subroutine, public	build_dftb_ks_matrix (ks_env, qs_env, ks_matrix, rho, energy, calculate_forces, just_energy, error)
subroutine	setup_matrices (qs_env, calculate_forces, error)
subroutine	getskz (slakotab, skpar, dx, ngrd, ngrdcut, dgrd, llm)
	Gets matrix elements on z axis, as they are stored in the tables.
subroutine	interpol (slakotab, skpar, dx, ngrd, dgrd, llm, clgp)
subroutine	extrapol (slakotab, skpar, dx, ngrd, dgrd, llm)
subroutine	turnsk (mat, skab1, skab2, dxv, dx, lmaxa, lmaxb)
	Turn matrix element from z-axis to orientation of dxv.
subroutine	polint (xa, ya, n, x, y, dy)
subroutine	urep_egr (rv, r, erep, derep, n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, dograd)
REAL(dp)	gamma_rab_sr (r, ga, gb, sr_damp)
	Computes the short-range gamma parameter from exact Coulomb interaction of normalized exp(-a*r) charge distribution - 1/r.
Variables
INTEGER, dimension(16), parameter	orbptr = (/ 0, 1, 1, 1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3 /)
INTEGER, parameter	max_inter = 5
INTEGER, parameter	max_extra = 9
REAL(dp), parameter	slako_d0 = 1._dp
INTEGER, dimension(0:3, 0:3, 0:3, 0:3, 0:3)	iptr
REAL(dp), parameter	tol_gamma = 1.e-4_dp
REAL(dp), parameter	rtiny = 1.e-10_dp
CHARACTER(len=*), parameter, private	moduleN = 'qs_dftb_matrices'

Detailed Description

Calculation of Overlap and Hamiltonian matrices in DFTB.

Author:: JGH

Function Documentation

subroutine,public qs_dftb_matrices::build_dftb_ks_matrix	(	TYPE(qs_ks_env_type),pointer	ks_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_dbcsr_p_type),dimension(:),pointer	ks_matrix,
		TYPE(qs_rho_type),pointer	rho,
		TYPE(qs_energy_type),pointer	energy,
		LOGICAL,intent(in)	calculate_forces,
		LOGICAL,intent(in)	just_energy,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 652 of file qs_dftb_matrices.f90.

References qs_dftb_coulomb::build_dftb_coulomb(), CPPostcondition, error, qs_dftb_utils::get_dftb_atom_param(), qs_mo_types::get_mo_set(), qs_environment_types::get_qs_env(), input_section_types::section_vals_get_subs_vals(), and timings::timeset().

Referenced by qs_ks_methods::qs_ks_update_qs_env().

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subroutine,public qs_dftb_matrices::build_dftb_matrices	(	TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_para_env_type),pointer	para_env,
		LOGICAL,intent(in)	calculate_forces,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 104 of file qs_dftb_matrices.f90.

References atprop_types::atprop_array_init(), dbcsr_util::convert_offsets_to_sizes(), cp_dbcsr_operations::cp_dbcsr_add_block_node(), cp_dbcsr_output::cp_dbcsr_write_sparse_matrix(), cp_output_handling::cp_p_file, CPPostcondition, gamma_rab_sr(), qs_dftb_utils::get_dftb_atom_param(), qs_neighbor_list_types::get_iterator_info(), qs_environment_types::get_qs_env(), getskz(), iptr, orbptr, setup_matrices(), timings::timeset(), turnsk(), urep_egr(), and virial_methods::virial_pair_force().

Referenced by qs_energy_utils::qs_energies_init_hamiltonians(), and qs_force::qs_forces().

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subroutine qs_dftb_matrices::extrapol	(	REAL(dp),dimension(:,:),intent(in)	slakotab,
		REAL(dp),dimension(llm),intent(out)	skpar,
		REAL(dp),intent(in)	dx,
		INTEGER,intent(in)	ngrd,
		REAL(dp),intent(in)	dgrd,
		INTEGER,intent(in)	llm
	)		`[private]`

Definition at line 985 of file qs_dftb_matrices.f90.

References polint(), and slako_d0.

Referenced by getskz().

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REAL(dp) qs_dftb_matrices::gamma_rab_sr	(	REAL(dp),intent(in)	r,
		REAL(dp),intent(in)	ga,
		REAL(dp),intent(in)	gb,
		LOGICAL,intent(in)	sr_damp
	)		`[private]`

Computes the short-range gamma parameter from exact Coulomb interaction of normalized exp(-a*r) charge distribution - 1/r.

Literature: Elstner et al, PRB 58 (1998) 7260

Version:: 1.1

HIstory: 10.2008 Axel Kohlmeyer - adding sr_damp

Definition at line 1553 of file qs_dftb_matrices.f90.

References rtiny, and tol_gamma.

Referenced by build_dftb_matrices().

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subroutine qs_dftb_matrices::getskz	(	REAL(dp),dimension(:,:),intent(in)	slakotab,
		REAL(dp),dimension(llm),intent(out)	skpar,
		REAL(dp),intent(in)	dx,
		INTEGER,intent(in)	ngrd,
		INTEGER,intent(in)	ngrdcut,
		REAL(dp),intent(in)	dgrd,
		INTEGER,intent(in)	llm
	)		`[private]`

Gets matrix elements on z axis, as they are stored in the tables.

Author:: 07. Feb. 2004, TH

Definition at line 918 of file qs_dftb_matrices.f90.

References extrapol(), and interpol().

Referenced by build_dftb_matrices().

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subroutine qs_dftb_matrices::interpol	(	REAL(dp),dimension(:,:),intent(in)	slakotab,
		REAL(dp),dimension(llm),intent(out)	skpar,
		REAL(dp),intent(in)	dx,
		INTEGER,intent(in)	ngrd,
		REAL(dp),intent(in)	dgrd,
		INTEGER,intent(in)	llm,
		INTEGER,intent(in)	clgp
	)		`[private]`

Definition at line 955 of file qs_dftb_matrices.f90.

References polint().

Referenced by getskz().

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subroutine qs_dftb_matrices::polint	(	REAL(dp),dimension(n),intent(in)	xa,
		REAL(dp),dimension(n),intent(in)	ya,
		INTEGER,intent(in)	n,
		REAL(dp),intent(in)	x,
		REAL(dp),intent(out)	y,
		REAL(dp),intent(out)	dy
	)		`[private]`

Definition at line 1393 of file qs_dftb_matrices.f90.

Referenced by extrapol(), and interpol().

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subroutine qs_dftb_matrices::setup_matrices	(	TYPE(qs_environment_type),pointer	qs_env,
		LOGICAL	calculate_forces,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 798 of file qs_dftb_matrices.f90.

References dbcsr_util::convert_offsets_to_sizes(), CPPostcondition, particle_types::get_particle_set(), and qs_environment_types::get_qs_env().

Referenced by build_dftb_matrices().

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subroutine qs_dftb_matrices::turnsk	(	REAL(dp),dimension(:,:),intent(inout)	mat,
		REAL(dp),dimension(:),intent(in)	skab1,
		REAL(dp),dimension(:),intent(in)	skab2,
		REAL(dp),dimension(3),intent(in)	dxv,
		REAL(dp),intent(in)	dx,
		INTEGER,intent(in)	lmaxa,
		INTEGER,intent(in)	lmaxb
	)		`[private]`

Turn matrix element from z-axis to orientation of dxv.

Author:: TH

Date:: 13. Jan 2004

Notes: These routines are taken from an old TB code (unknown to TH). They are highly optimised and taken because they are time critical. They are explicit, so not recursive, and work up to d functions.

Set variables necessary for rotation of matrix elements

r_i^2/r, replicated in rr2(4:6) for index convenience later r_i/r, direction vector, rr(4:6) are replicated from 1:3 lmax of A and B

Version:: 1.0

Definition at line 1038 of file qs_dftb_matrices.f90.

References iptr, skdd(), skpd(), skpp(), sksd(), sksp(), and skss().

Referenced by build_dftb_matrices().

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subroutine qs_dftb_matrices::urep_egr	(	REAL(dp),dimension(3),intent(in)	rv,
		REAL(dp),intent(in)	r,
		REAL(dp),intent(inout)	erep,
		REAL(dp),dimension(3),intent(inout)	derep,
		INTEGER,intent(in)	n_urpoly,
		REAL(dp),dimension(:),intent(in)	urep,
		INTEGER,intent(in)	spdim,
		REAL(dp),intent(in)	s_cut,
		REAL(dp),dimension(3),intent(in)	srep,
		REAL(dp),dimension(:,:),pointer	spxr,
		REAL(dp),dimension(:,:),pointer	scoeff,
		REAL(dp),dimension(2),intent(in)	surr,
		LOGICAL,intent(in)	dograd
	)		`[private]`