qs_integrate_potential_single Module Reference

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)
	computes the forces/virial due to the nlcc pseudopotential
subroutine, public	integrate_v_core_rspace (v_rspace, qs_env, atecc)
	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 100 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
	)

computes the forces/virial due to the nlcc pseudopotential

Parameters

rho_rspace	...
qs_env	...

Definition at line 285 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
	)

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

Parameters

v_rspace	...
qs_env	...
atecc	...

Definition at line 485 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 647 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 764 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 975 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 1192 of file qs_integrate_potential_single.F.

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