Calculation of the core Hamiltonian integral matrix <a|H|b> over Cartesian Gaussian-type functions. More...

Functions/Subroutines
subroutine, public	core_matrices (qs_env, matrix_h, matrix_p, calculate_forces, nder, ec_env, dcdr_env, ec_env_matrices, basis_type, debug_forces, debug_stress, atcore)
	...

subroutine, public	kinetic_energy_matrix (qs_env, matrixkp_t, matrix_t, matrix_p, matrix_name, calculate_forces, nderivative, sab_orb, eps_filter, basis_type, debug_forces, debug_stress)
	Calculate kinetic energy matrix and possible relativistic correction.

Detailed Description

Calculation of the core Hamiltonian integral matrix <a|H|b> over Cartesian Gaussian-type functions.

Nuclear potential energy:

a) Allelectron calculation:

                erfc(r)

<a|V|b> = -Z*<a|------—|b> r

1 - erf(r) = -Z*<a|---------—|b> r

1 erf(r) = -Z*(<a|—|b> - <a|-----—|b>) r r

1 = -Z*(<a|—|b> - N*<ab||c>) r

-Z = <a|—|b> + Z*N*<ab||c> r _______/ _____/ | | nuclear coulomb

b) Pseudopotential calculation (Goedecker, Teter and Hutter; GTH):

<a|V|b> = <a|(V(local) + V(non-local))|b>

    = <a|(V(local)|b> + <a|V(non-local))|b>

<a|V(local)|b> = <a|-Z(eff)*erf(SQRT(2)*alpha*r)/r + (C1 + C2*(alpha*r)**2 + C3*(alpha*r)**4 + C4*(alpha*r)**6)*exp(-(alpha*r)**2/2))|b>

<a|V(non-local)|b> = <a|p(l,i)>h(i,j)<p(l,j)|b>

Literature: S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) C. Hartwigsen, S. Goedecker and J. Hutter, Phys. Rev. B 58, 3641 (1998) M. Krack and M. Parrinello, Phys. Chem. Chem. Phys. 2, 2105 (2000) S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986)

History

Joost VandeVondele (April 2003) : added LSD forces
Non-redundant calculation of the non-local part of the GTH PP (22.05.2003,MK)
New parallelization scheme (27.06.2003,MK)
OpenMP version (07.12.2003,JGH)
Binary search loop for VPPNL operators (09.01.2004,JGH,MK)
Refactoring of pseudopotential and nuclear attraction integrals (25.02.2009,JGH)
General refactoring (01.10.2010,JGH)
Refactoring related to the new kinetic energy and overlap routines (07.2014,JGH)
k-point functionality (07.2015,JGH)
Refactor for PP functionality (08.2025,JGH)

Function/Subroutine Documentation

subroutine, public qs_core_matrices::core_matrices	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_h,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_p,
		logical, intent(in)	calculate_forces,
		integer, intent(in)	nder,
		type(energy_correction_type), optional, pointer	ec_env,
		type(dcdr_env_type), optional	dcdr_env,
		logical, intent(in), optional	ec_env_matrices,
		character(len=*), optional	basis_type,
		logical, intent(in), optional	debug_forces,
		logical, intent(in), optional	debug_stress,
		real(kind=dp), dimension(:), optional	atcore
	)

...

Parameters

Definition at line 140 of file qs_core_matrices.F.

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subroutine, public qs_core_matrices::kinetic_energy_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrixkp_t,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_t,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_p,
		character(len=*), intent(in), optional	matrix_name,
		logical, intent(in)	calculate_forces,
		integer, intent(in), optional	nderivative,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_orb,
		real(kind=dp), intent(in), optional	eps_filter,
		character(len=*), optional	basis_type,
		logical, intent(in), optional	debug_forces,
		logical, intent(in), optional	debug_stress
	)

Calculate kinetic energy matrix and possible relativistic correction.

Parameters

Definition at line 387 of file qs_core_matrices.F.

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