routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts More...

Functions/Subroutines
subroutine, public	low_spin_roks (energy, qs_env, dft_control, do_hfx, just_energy, calculate_forces, auxbas_pw_pool)
	do ROKS calculations yielding low spin states

subroutine, public	sic_explicit_orbitals (energy, qs_env, dft_control, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)
	do sic calculations on explicit orbitals

subroutine, public	calc_v_sic_rspace (v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)
	do sic calculations on the spin density

subroutine, public	print_densities (qs_env, rho)
	...

subroutine, public	print_detailed_energy (qs_env, dft_control, input, energy, mulliken_order_p)
	Print detailed energies.

subroutine, public	compute_matrix_vxc (qs_env, v_rspace, matrix_vxc)
	compute matrix_vxc, defined via the potential created by qs_vxc_create ignores things like tau functional, gapw, sic, ... so only OK for GGA & GPW right now

subroutine, public	sum_up_and_integrate (qs_env, ks_matrix, rho, my_rho, vppl_rspace, v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, v_rspace_embed, cdft_control, calculate_forces)
	Sum up all potentials defined on the grid and integrate.

subroutine, public	calculate_zmp_potential (qs_env, v_rspace_new, rho, exc)
	Calculate the ZMP potential and energy as in Zhao, Morrison Parr PRA 50i, 2138 (1994) V_c^\lambda defined as int_rho-rho_0/r-r' or rho-rho_0 times a Lagrange multiplier, plus Fermi-Amaldi potential that should give the V_xc in the limit \lambda --> \infty.

subroutine, public	get_embed_potential_energy (qs_env, rho, v_rspace_embed, dft_control, embed_corr, just_energy)
	...

Detailed Description

routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts

History: 05.2002 moved from qs_scf (see there the history) [fawzi] JGH [30.08.02] multi-grid arrays independent from density and potential 10.2002 introduced pools, uses updated rho as input, removed most temporary variables, renamed may vars, began conversion to LSD [fawzi] 10.2004 moved calculate_w_matrix here [Joost VandeVondele] introduced energy derivative wrt MOs [Joost VandeVondele]

Author: Fawzi Mohamed

Function/Subroutine Documentation

◆ low_spin_roks()

subroutine, public qs_ks_utils::low_spin_roks	(	type(qs_energy_type), pointer	energy,
		type(qs_environment_type), pointer	qs_env,
		type(dft_control_type), pointer	dft_control,
		logical, intent(in)	do_hfx,
		logical, intent(in)	just_energy,
		logical, intent(in)	calculate_forces,
		type(pw_pool_type), pointer	auxbas_pw_pool
	)

do ROKS calculations yielding low spin states

Parameters

energy	...
qs_env	...
dft_control	...
do_hfx	...
just_energy	...
calculate_forces	...
auxbas_pw_pool	...

Definition at line 148 of file qs_ks_utils.F.

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◆ sic_explicit_orbitals()

subroutine, public qs_ks_utils::sic_explicit_orbitals	(	type(qs_energy_type), pointer	energy,
		type(qs_environment_type), pointer	qs_env,
		type(dft_control_type), pointer	dft_control,
		type(pw_poisson_type), pointer	poisson_env,
		logical, intent(in)	just_energy,
		logical, intent(in)	calculate_forces,
		type(pw_pool_type), pointer	auxbas_pw_pool
	)

do sic calculations on explicit orbitals

Parameters

energy	...
qs_env	...
dft_control	...
poisson_env	...
just_energy	...
calculate_forces	...
auxbas_pw_pool	...

Definition at line 464 of file qs_ks_utils.F.

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◆ calc_v_sic_rspace()

subroutine, public qs_ks_utils::calc_v_sic_rspace	(	type(pw_r3d_rs_type), pointer	v_sic_rspace,
		type(qs_energy_type), pointer	energy,
		type(qs_environment_type), pointer	qs_env,
		type(dft_control_type), pointer	dft_control,
		type(qs_rho_type), pointer	rho,
		type(pw_poisson_type), pointer	poisson_env,
		logical, intent(in)	just_energy,
		logical, intent(in)	calculate_forces,
		type(pw_pool_type), pointer	auxbas_pw_pool
	)

do sic calculations on the spin density

Parameters

v_sic_rspace	...
energy	...
qs_env	...
dft_control	...
rho	...
poisson_env	...
just_energy	...
calculate_forces	...
auxbas_pw_pool	...

Definition at line 756 of file qs_ks_utils.F.

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◆ print_densities()

subroutine, public qs_ks_utils::print_densities	(	type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), pointer	rho
	)

...

Parameters

qs_env	...
rho	...

Definition at line 877 of file qs_ks_utils.F.

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◆ print_detailed_energy()

subroutine, public qs_ks_utils::print_detailed_energy	(	type(qs_environment_type), pointer	qs_env,
		type(dft_control_type), pointer	dft_control,
		type(section_vals_type), pointer	input,
		type(qs_energy_type), pointer	energy,
		real(kind=dp), intent(in)	mulliken_order_p
	)

Print detailed energies.

Parameters

qs_env	...
dft_control	...
input	...
energy	...
mulliken_order_p	...

History: refactoring 04.03.2011 [MI]

Author

Definition at line 1007 of file qs_ks_utils.F.

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◆ compute_matrix_vxc()

subroutine, public qs_ks_utils::compute_matrix_vxc	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), dimension(:), intent(in)	v_rspace,
		type(dbcsr_p_type), dimension(:), pointer	matrix_vxc
	)

compute matrix_vxc, defined via the potential created by qs_vxc_create ignores things like tau functional, gapw, sic, ... so only OK for GGA & GPW right now

Parameters

qs_env	...
v_rspace	...
matrix_vxc	...

History: created 23.10.2012 [Joost VandeVondele]

Author

Definition at line 1174 of file qs_ks_utils.F.

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◆ sum_up_and_integrate()

subroutine, public qs_ks_utils::sum_up_and_integrate	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	ks_matrix,
		type(qs_rho_type), pointer	rho,
		type(dbcsr_p_type), dimension(:, :), pointer	my_rho,
		type(pw_r3d_rs_type), pointer	vppl_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	v_rspace_new,
		type(pw_r3d_rs_type), dimension(:), pointer	v_rspace_new_aux_fit,
		type(pw_r3d_rs_type), dimension(:), pointer	v_tau_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	v_tau_rspace_aux_fit,
		type(pw_r3d_rs_type), pointer	v_sic_rspace,
		type(pw_r3d_rs_type), pointer	v_spin_ddapc_rest_r,
		type(pw_r3d_rs_type), pointer	v_sccs_rspace,
		type(pw_r3d_rs_type), dimension(:), pointer	v_rspace_embed,
		type(cdft_control_type), pointer	cdft_control,
		logical, intent(in)	calculate_forces
	)

Sum up all potentials defined on the grid and integrate.

Parameters

qs_env	...
ks_matrix	...
rho	...
my_rho	...
vppl_rspace	...
v_rspace_new	...
v_rspace_new_aux_fit	...
v_tau_rspace	...
v_tau_rspace_aux_fit	...
v_sic_rspace	...
v_spin_ddapc_rest_r	...
v_sccs_rspace	...
v_rspace_embed	...
cdft_control	...
calculate_forces	...

History

refactoring 04.03.2011 [MI]
SCCS implementation (16.10.2013,MK)

Author

Definition at line 1242 of file qs_ks_utils.F.

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◆ calculate_zmp_potential()

subroutine, public qs_ks_utils::calculate_zmp_potential	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), dimension(:), pointer	v_rspace_new,
		type(qs_rho_type), pointer	rho,
		real(kind=dp)	exc
	)

Calculate the ZMP potential and energy as in Zhao, Morrison Parr PRA 50i, 2138 (1994) V_c^\lambda defined as int_rho-rho_0/r-r' or rho-rho_0 times a Lagrange multiplier, plus Fermi-Amaldi potential that should give the V_xc in the limit \lambda --> \infty.

Parameters

qs_env	...
v_rspace_new	...
rho	...
exc	...

Author: D. Varsano [danie.nosp@m.le.v.nosp@m.arsan.nosp@m.o@na.nosp@m.no.cn.nosp@m.r.it]

Definition at line 1669 of file qs_ks_utils.F.

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◆ get_embed_potential_energy()

subroutine, public qs_ks_utils::get_embed_potential_energy	(	type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), pointer	rho,
		type(pw_r3d_rs_type), dimension(:), pointer	v_rspace_embed,
		type(dft_control_type), pointer	dft_control,
		real(kind=dp)	embed_corr,
		logical	just_energy
	)

...

Parameters

qs_env	...
rho	...
v_rspace_embed	...
dft_control	...
embed_corr	...
just_energy	...

Definition at line 1781 of file qs_ks_utils.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ low_spin_roks()

◆ sic_explicit_orbitals()

◆ calc_v_sic_rspace()

◆ print_densities()

◆ print_detailed_energy()

◆ compute_matrix_vxc()

◆ sum_up_and_integrate()

◆ calculate_zmp_potential()

◆ get_embed_potential_energy()