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

Functions/Subroutines
subroutine, public	calculate_rho_nlcc (rho_nlcc, qs_env)
	computes the density of the non-linear core correction on the grid More...

subroutine, public	calculate_ppl_grid (vppl, qs_env)
	computes the local pseudopotential (without erf term) on the grid More...

subroutine, public	calculate_lri_rho_elec (lri_rho_g, lri_rho_r, qs_env, lri_coef, total_rho, basis_type, exact_1c_terms, pmat, atomlist)
	Collocates the fitted lri density on a grid. More...

subroutine, public	calculate_drho_core (drho_core, qs_env, beta, lambda)
	Computes the derivative of the density of the core charges with respect to the nuclear coordinates on the grid. More...

subroutine, public	calculate_rho_single_gaussian (rho_gb, qs_env, iatom_in)
	collocate a single Gaussian on the grid More...

subroutine, public	calculate_rho_metal (rho_metal, coeff, total_rho_metal, qs_env)
	computes the image charge density on the grid (including coeffcients) More...

subroutine, public	calculate_rho_resp_single (rho_gb, qs_env, eta, iatom_in)
	collocate a single Gaussian on the grid for periodic RESP fitting More...

subroutine, public	calculate_rho_elec (matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
	computes the density corresponding to a given density matrix on the grid More...

subroutine, public	calculate_drho_elec (matrix_p, matrix_p_kp, drho, drho_gspace, qs_env, soft_valid, basis_type)
	computes the gradient of the density corresponding to a given density matrix on the grid More...

subroutine, public	calculate_drho_elec_dr (matrix_p, matrix_p_kp, drho, drho_gspace, qs_env, soft_valid, basis_type, beta, lambda)
	Computes the gradient wrt. nuclear coordinates of a density on the grid The density is given in terms of the density matrix_p. More...

subroutine, public	collocate_single_gaussian (rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, required_function, basis_type)
	maps a single gaussian on the grid More...

subroutine, public	calculate_wavefunction (mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type, external_vector)
	maps a given wavefunction on the grid More...

Detailed Description

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

History

rewrote collocate for increased accuracy and speed
introduced the PGI hack for increased speed with that compiler (22.02.02)
Added Multiple Grid feature
new way to get over the grid (01.03.02)
removed timing calls since they were getting expensive
Updated with the new QS data structures (09.04.02,MK)
introduction of the real space grid type ( prelim. version JVdV 05.02)
parallel FFT (JGH 22.05.02)
multigrid arrays independent from density (JGH 30.08.02)
old density stored in g space (JGH 30.08.02)
distributed real space code (JGH 17.07.03)
refactoring and new loop ordering (JGH 23.11.03)
OpenMP parallelization (JGH 03.12.03)
Modified to compute tau (Joost 12.03)
removed the incremental density rebuild (Joost 01.04)
introduced realspace multigridding (Joost 02.04)
introduced map_consistent (Joost 02.04)
Addition of the subroutine calculate_atomic_charge_density (TdK, 08.05)
rewrite of the collocate/integrate kernels (Joost VandeVondele, 03.07)
Extended by the derivatives for DFPT [Sandra Luber, Edward Ditler, 2021]

Author: Matthias Krack (03.04.2001) 1) Joost VandeVondele (01.2002) Thomas D. Kuehne (04.08.2005) Ole Schuett (2020)

Function/Subroutine Documentation

◆ calculate_rho_nlcc()

subroutine, public qs_collocate_density::calculate_rho_nlcc	(	type(pw_r3d_rs_type), intent(inout)	rho_nlcc,
		type(qs_environment_type), pointer	qs_env
	)

computes the density of the non-linear core correction on the grid

Parameters

rho_nlcc	...
qs_env	...

Definition at line 153 of file qs_collocate_density.F.

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◆ calculate_ppl_grid()

subroutine, public qs_collocate_density::calculate_ppl_grid	(	type(pw_r3d_rs_type), intent(inout)	vppl,
		type(qs_environment_type), pointer	qs_env
	)

computes the local pseudopotential (without erf term) on the grid

Parameters

vppl	...
qs_env	...

Definition at line 332 of file qs_collocate_density.F.

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◆ calculate_lri_rho_elec()

subroutine, public qs_collocate_density::calculate_lri_rho_elec	(	type(pw_c1d_gs_type), intent(inout)	lri_rho_g,
		type(pw_r3d_rs_type), intent(inout)	lri_rho_r,
		type(qs_environment_type), pointer	qs_env,
		type(lri_kind_type), dimension(:), pointer	lri_coef,
		real(kind=dp), intent(out)	total_rho,
		character(len=*), intent(in)	basis_type,
		logical, intent(in)	exact_1c_terms,
		type(dbcsr_type), optional	pmat,
		integer, dimension(:), optional	atomlist
	)

Collocates the fitted lri density on a grid.

Parameters

lri_rho_g	...
lri_rho_r	...
qs_env	...
lri_coef	...
total_rho	...
basis_type	...
exact_1c_terms	...
pmat	replicated block diagonal density matrix (optional)
atomlist	list of atoms to be included (optional)

History: 04.2013

Author: Dorothea Golze

Definition at line 515 of file qs_collocate_density.F.

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◆ calculate_drho_core()

subroutine, public qs_collocate_density::calculate_drho_core	(	type(pw_c1d_gs_type), intent(inout)	drho_core,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	beta,
		integer, intent(in)	lambda
	)

Computes the derivative of the density of the core charges with respect to the nuclear coordinates on the grid.

Parameters

drho_core	The resulting density derivative
qs_env	...
beta	Derivative direction
lambda	Atom index

Note: SL November 2014, ED 2021

Definition at line 1069 of file qs_collocate_density.F.

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◆ calculate_rho_single_gaussian()

subroutine, public qs_collocate_density::calculate_rho_single_gaussian	(	type(pw_c1d_gs_type), intent(inout)	rho_gb,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	iatom_in
	)

collocate a single Gaussian on the grid

Parameters

rho_gb	charge density generated by a single gaussian
qs_env	qs environment
iatom_in	atom index

History: 12.2011 created

Author: Dorothea Golze

Definition at line 1201 of file qs_collocate_density.F.

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◆ calculate_rho_metal()

subroutine, public qs_collocate_density::calculate_rho_metal	(	type(pw_c1d_gs_type), intent(inout)	rho_metal,
		real(kind=dp), dimension(:), pointer	coeff,
		real(kind=dp), intent(out), optional	total_rho_metal,
		type(qs_environment_type), pointer	qs_env
	)

computes the image charge density on the grid (including coeffcients)

Parameters

rho_metal	image charge density
coeff	expansion coefficients of the image charge density, i.e. rho_metal=sum_a c_a*g_a
total_rho_metal	total induced image charge density
qs_env	qs environment

History: 01.2012 created

Author: Dorothea Golze

Definition at line 1291 of file qs_collocate_density.F.

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◆ calculate_rho_resp_single()

subroutine, public qs_collocate_density::calculate_rho_resp_single	(	type(pw_c1d_gs_type), intent(inout)	rho_gb,
		type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(in)	eta,
		integer, intent(in)	iatom_in
	)

collocate a single Gaussian on the grid for periodic RESP fitting

Parameters

rho_gb	charge density generated by a single gaussian
qs_env	qs environment
eta	width of single Gaussian
iatom_in	atom index

History: 06.2012 created

Author: Dorothea Golze

Definition at line 1397 of file qs_collocate_density.F.

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◆ calculate_rho_elec()

subroutine, public qs_collocate_density::calculate_rho_elec	(	type(dbcsr_type), optional, target	matrix_p,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_p_kp,
		type(pw_r3d_rs_type), intent(inout)	rho,
		type(pw_c1d_gs_type), intent(inout)	rho_gspace,
		real(kind=dp), intent(out), optional	total_rho,
		type(qs_ks_env_type), pointer	ks_env,
		logical, intent(in), optional	soft_valid,
		logical, intent(in), optional	compute_tau,
		logical, intent(in), optional	compute_grad,
		character(len=*), intent(in), optional	basis_type,
		integer, intent(in), optional	der_type,
		integer, intent(in), optional	idir,
		type(task_list_type), optional, pointer	task_list_external,
		type(pw_env_type), optional, pointer	pw_env_external
	)

computes the density corresponding to a given density matrix on the grid

Parameters

matrix_p	...
matrix_p_kp	...
rho	...
rho_gspace	...
total_rho	...
ks_env	...
soft_valid	...
compute_tau	...
compute_grad	...
basis_type	...
der_type	...
idir	...
task_list_external	...
pw_env_external	...

History: IAB (15-Feb-2010): Added OpenMP parallelisation to task loop (c) The Numerical Algorithms Group (NAG) Ltd, 2010 on behalf of the HECToR project Anything that is not the default ORB basis_type requires an external_task_list 12.2019, (A.Bussy) Ole Schuett (2020): Migrated to C, see grid_api.F

Note: both rho and rho_gspace contain the new rho (in real and g-space respectively)

Definition at line 1707 of file qs_collocate_density.F.

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◆ calculate_drho_elec()

subroutine, public qs_collocate_density::calculate_drho_elec	(	type(dbcsr_type), optional, target	matrix_p,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_p_kp,
		type(pw_r3d_rs_type), dimension(3), intent(inout)	drho,
		type(pw_c1d_gs_type), dimension(3), intent(inout)	drho_gspace,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	soft_valid,
		character(len=*), intent(in), optional	basis_type
	)

computes the gradient of the density corresponding to a given density matrix on the grid

Parameters

matrix_p	...
matrix_p_kp	...
drho	...
drho_gspace	...
qs_env	...
soft_valid	...
basis_type	...

Note: this is an alternative to calculate the gradient through FFTs

Definition at line 1874 of file qs_collocate_density.F.

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◆ calculate_drho_elec_dr()

subroutine, public qs_collocate_density::calculate_drho_elec_dr	(	type(dbcsr_type), optional, target	matrix_p,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_p_kp,
		type(pw_r3d_rs_type), intent(inout)	drho,
		type(pw_c1d_gs_type), intent(inout)	drho_gspace,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	soft_valid,
		character(len=*), intent(in), optional	basis_type,
		integer, intent(in)	beta,
		integer, intent(in)	lambda
	)

Computes the gradient wrt. nuclear coordinates of a density on the grid The density is given in terms of the density matrix_p.

Parameters

matrix_p	Density matrix
matrix_p_kp	...
drho	Density gradient on the grid
drho_gspace	Density gradient on the reciprocal grid
qs_env	...
soft_valid	...
basis_type	...
beta	Derivative direction
lambda	Atom index

Note: SL, ED 2021 Adapted from calculate_drho_elec

Definition at line 2261 of file qs_collocate_density.F.

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◆ collocate_single_gaussian()

subroutine, public qs_collocate_density::collocate_single_gaussian	(	type(pw_r3d_rs_type), intent(inout)	rho,
		type(pw_c1d_gs_type), intent(inout)	rho_gspace,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(cell_type), pointer	cell,
		type(dft_control_type), pointer	dft_control,
		type(particle_type), dimension(:), pointer	particle_set,
		type(pw_env_type), pointer	pw_env,
		integer, intent(in)	required_function,
		character(len=*), intent(in), optional	basis_type
	)

maps a single gaussian on the grid

Parameters

rho	...
rho_gspace	...
atomic_kind_set	...
qs_kind_set	...
cell	...
dft_control	...
particle_set	...
pw_env	...
required_function	...
basis_type	...

History: 08.2022 created from calculate_wavefunction

Note: modified calculate_wave function assuming that the collocation of only a single Gaussian is required. chooses a basis function (in contrast to calculate_rho_core or calculate_rho_single_gaussian)

Definition at line 2667 of file qs_collocate_density.F.

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◆ calculate_wavefunction()

subroutine, public qs_collocate_density::calculate_wavefunction	(	type(cp_fm_type), intent(in)	mo_vectors,
		integer, intent(in)	ivector,
		type(pw_r3d_rs_type), intent(inout)	rho,
		type(pw_c1d_gs_type), intent(inout)	rho_gspace,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(cell_type), pointer	cell,
		type(dft_control_type), pointer	dft_control,
		type(particle_type), dimension(:), pointer	particle_set,
		type(pw_env_type), pointer	pw_env,
		character(len=*), intent(in), optional	basis_type,
		real(kind=dp), dimension(:), optional	external_vector
	)

maps a given wavefunction on the grid

Parameters

mo_vectors	...
ivector	...
rho	...
rho_gspace	...
atomic_kind_set	...
qs_kind_set	...
cell	...
dft_control	...
particle_set	...
pw_env	...
basis_type	...
external_vector	...

History: 08.2002 created [Joost VandeVondele] 03.2006 made independent of qs_env [Joost VandeVondele]

Note: modified calculate_rho_elec, should write the wavefunction represented by it's presumably dominated by the FFT and the rs->pw and back routines

BUGS ??? does it take correctly the periodic images of the basis functions into account i.e. is only correct if the basis functions are localised enough to be just in 1 cell ?

Definition at line 2857 of file qs_collocate_density.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ calculate_rho_nlcc()

◆ calculate_ppl_grid()

◆ calculate_lri_rho_elec()

◆ calculate_drho_core()

◆ calculate_rho_single_gaussian()

◆ calculate_rho_metal()

◆ calculate_rho_resp_single()

◆ calculate_rho_elec()

◆ calculate_drho_elec()

◆ calculate_drho_elec_dr()

◆ collocate_single_gaussian()

◆ calculate_wavefunction()