Build up the plane wave density by collocating the primitive Gaussian functions (pgf). More...

Functions/Subroutines
subroutine, public	integrate_v_dbasis (v_rspace, matrix_vhxc_dbasis, matrix_p, qs_env, lambda)
	Integrate a potential v_rspace over the derivatives of the basis functions < da/dR \| V \| b > + < a \| V \| db/dR > Adapted from the old version of integrate_v_rspace (ED)

subroutine, public	integrate_v_rspace (v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env, calculate_forces, force_adm, compute_tau, gapw, basis_type, pw_env_external, task_list_external)
	computes matrix elements corresponding to a given potential If compute_tau hmat(\mu,\nu) = \int v_rspace(r)\nabla\mu(r)\cdot\nabla\nu(r) dr else hmat(\mu,\nu) = \int v_rspace(r)\mu(r)\nu(r) dr

Detailed Description

Build up the plane wave density by collocating the primitive Gaussian functions (pgf).

History: Joost VandeVondele (02.2002) 1) rewrote collocate_pgf for increased accuracy and speed 2) collocate_core hack for PGI compiler 3) added multiple grid feature 4) new way to go over the grid Joost VandeVondele (05.2002) 1) prelim. introduction of the real space grid type JGH [30.08.02] multigrid arrays independent from potential JGH [17.07.03] distributed real space code JGH [23.11.03] refactoring and new loop ordering JGH [04.12.03] OpneMP parallelization of main loops Joost VandeVondele (12.2003) 1) modified to compute tau Joost removed incremental build feature Joost introduced map consistent Rewrote grid integration/collocation routines, [Joost VandeVondele,03.2007] JGH [26.06.15] modification to allow for k-points

Author: Matthias Krack (03.04.2001)

Function/Subroutine Documentation

◆ integrate_v_dbasis()

subroutine, public qs_integrate_potential_product::integrate_v_dbasis	(	type(pw_r3d_rs_type), intent(in)	v_rspace,
		type(dbcsr_p_type), dimension(:), pointer	matrix_vhxc_dbasis,
		type(dbcsr_type), pointer	matrix_p,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	lambda
	)

Integrate a potential v_rspace over the derivatives of the basis functions < da/dR | V | b > + < a | V | db/dR > Adapted from the old version of integrate_v_rspace (ED)

Parameters

v_rspace	...
matrix_vhxc_dbasis	...
matrix_p	...
qs_env	...
lambda	The atom index.

Definition at line 108 of file qs_integrate_potential_product.F.

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◆ integrate_v_rspace()

subroutine, public qs_integrate_potential_product::integrate_v_rspace	(	type(pw_r3d_rs_type), intent(in)	v_rspace,
		type(dbcsr_p_type), intent(inout), optional	hmat,
		type(dbcsr_p_type), dimension(:), optional, pointer	hmat_kp,
		type(dbcsr_p_type), intent(in), optional	pmat,
		type(dbcsr_p_type), dimension(:), optional, pointer	pmat_kp,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces,
		real(kind=dp), intent(in), optional	force_adm,
		logical, intent(in), optional	compute_tau,
		logical, intent(in), optional	gapw,
		character(len=*), intent(in), optional	basis_type,
		type(pw_env_type), optional, pointer	pw_env_external,
		type(task_list_type), optional, pointer	task_list_external
	)

computes matrix elements corresponding to a given potential If compute_tau hmat(\mu,\nu) = \int v_rspace(r)\nabla\mu(r)\cdot\nabla\nu(r) dr else hmat(\mu,\nu) = \int v_rspace(r)\mu(r)\nu(r) dr