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

Functions/Subroutines
subroutine, public	integrate_ppl_rspace (rho_rspace, qs_env)
	computes the forces/virial due to the local pseudopotential
subroutine, public	integrate_rho_nlcc (rho_rspace, qs_env, debug_forces, debug_stress, iotag)
	computes the forces/virial due to the nlcc pseudopotential
subroutine, public	integrate_v_core_rspace (v_rspace, qs_env, atecc, calpha, ccore)
	computes the forces/virial due to the ionic cores with a potential on grid
subroutine, public	integrate_v_gaussian_rspace (v_rspace, qs_env, alpha, ccore, atecc)
	computes the overlap of a set of Gaussians with a potential on grid
subroutine, public	integrate_v_rspace_one_center (v_rspace, qs_env, int_res, calculate_forces, basis_type, atomlist)
	computes integrals of product of v_rspace times a one-center function required for LRIGPW
subroutine, public	integrate_v_rspace_diagonal (v_rspace, ksmat, pmat, qs_env, calculate_forces, basis_type)
	computes integrals of product of v_rspace times the diagonal block basis functions required for LRIGPW with exact 1c terms
subroutine, public	integrate_function (qs_env, v_rspace, f_coef, f_integral, calculate_forces, basis_type)
	computes integrals of product of v_rspace times a basis function (vector function) and possible forces

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]

Author: Matthias Krack (03.04.2001)

Function/Subroutine Documentation

◆ integrate_ppl_rspace()

subroutine, public qs_integrate_potential_single::integrate_ppl_rspace	(	type(pw_r3d_rs_type), intent(in)	rho_rspace,
		type(qs_environment_type), pointer	qs_env )

computes the forces/virial due to the local pseudopotential

Parameters

rho_rspace	...
qs_env	...

Definition at line 107 of file qs_integrate_potential_single.F.

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◆ integrate_rho_nlcc()

subroutine, public qs_integrate_potential_single::integrate_rho_nlcc	(	type(pw_r3d_rs_type), intent(in)	rho_rspace,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	debug_forces,
		logical, intent(in), optional	debug_stress,
		character(len=*), optional	iotag )

computes the forces/virial due to the nlcc pseudopotential

Parameters

rho_rspace	...
qs_env	...
debug_forces	...
debug_stress	...
iotag	...

Definition at line 297 of file qs_integrate_potential_single.F.

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◆ integrate_v_core_rspace()

subroutine, public qs_integrate_potential_single::integrate_v_core_rspace	(	type(pw_r3d_rs_type), intent(in)	v_rspace,
		type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), optional	atecc,
		real(kind=dp), dimension(:), optional	calpha,
		real(kind=dp), dimension(:), optional	ccore )

computes the forces/virial due to the ionic cores with a potential on grid

Parameters

v_rspace	...
qs_env	...
atecc	...
calpha	optional Gaussian exponents per kind replacing the core charge exponents
ccore	optional Gaussian coefficients per kind replacing the core charge coefficients

Definition at line 538 of file qs_integrate_potential_single.F.

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◆ integrate_v_gaussian_rspace()

subroutine, public qs_integrate_potential_single::integrate_v_gaussian_rspace	(	type(pw_r3d_rs_type), intent(in)	v_rspace,
		type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in)	alpha,
		real(kind=dp), dimension(:), intent(in)	ccore,
		real(kind=dp), dimension(:)	atecc )

computes the overlap of a set of Gaussians with a potential on grid

Parameters

v_rspace	...
qs_env	...
alpha	...
ccore	...
atecc	...

Definition at line 711 of file qs_integrate_potential_single.F.

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◆ integrate_v_rspace_one_center()

subroutine, public qs_integrate_potential_single::integrate_v_rspace_one_center	(	type(pw_r3d_rs_type), intent(in)	v_rspace,
		type(qs_environment_type), pointer	qs_env,
		type(lri_kind_type), dimension(:), pointer	int_res,
		logical, intent(in)	calculate_forces,
		character(len=*), intent(in)	basis_type,
		integer, dimension(:), optional	atomlist )

computes integrals of product of v_rspace times a one-center function required for LRIGPW

Parameters

v_rspace	...
qs_env	...
int_res	...
calculate_forces	...
basis_type	...
atomlist	...

Author: Dorothea Golze

Definition at line 828 of file qs_integrate_potential_single.F.

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◆ integrate_v_rspace_diagonal()

subroutine, public qs_integrate_potential_single::integrate_v_rspace_diagonal	(	type(pw_r3d_rs_type), intent(in)	v_rspace,
		type(dbcsr_type), intent(inout)	ksmat,
		type(dbcsr_type), intent(inout)	pmat,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces,
		character(len=*), intent(in)	basis_type )

computes integrals of product of v_rspace times the diagonal block basis functions required for LRIGPW with exact 1c terms

Parameters

v_rspace	...
ksmat	...
pmat	...
qs_env	...
calculate_forces	...
basis_type	...

Author: JGH

Definition at line 1036 of file qs_integrate_potential_single.F.

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◆ integrate_function()

subroutine, public qs_integrate_potential_single::integrate_function	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), intent(in)	v_rspace,
		real(kind=dp), dimension(:), intent(in)	f_coef,
		real(kind=dp), dimension(:), intent(out)	f_integral,
		logical, intent(in)	calculate_forces,
		character(len=*), intent(in)	basis_type )

computes integrals of product of v_rspace times a basis function (vector function) and possible forces

Parameters

qs_env	...
v_rspace	...
f_coef	...
f_integral	...
calculate_forces	...
basis_type	...

Author: JGH [8.2024]

Definition at line 1253 of file qs_integrate_potential_single.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ integrate_ppl_rspace()

◆ integrate_rho_nlcc()

◆ integrate_v_core_rspace()

◆ integrate_v_gaussian_rspace()

◆ integrate_v_rspace_one_center()

◆ integrate_v_rspace_diagonal()

◆ integrate_function()