qs_ks_types Module Reference

Data Types
type	qs_ks_env_type
	calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core hamiltonian and energy are up to date. More...

Functions/Subroutines
subroutine, public	qs_ks_env_create (ks_env)
	Allocates a new instance of ks_env.
subroutine, public	get_ks_env (ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
	...
subroutine, public	set_ks_env (ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
	...
subroutine, public	qs_ks_release (ks_env)
	releases the ks_env (see doc/ReferenceCounting.html)
subroutine, public	qs_ks_part_release (ks_env)
	releases part of the ks_env
subroutine, public	qs_ks_did_change (ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
	tells that some of the things relevant to the ks calculation did change. has to be called when changes happen otherwise the calculation will give wrong results.

Detailed Description

History

11.2002 created [fawzi] 10.2014 Moved many components from qs_env to here [Ole Schuett] 11.2014 unified k-point and gamma-point code [Ole Schuett]

Author

Fawzi Mohamed

Function/Subroutine Documentation

qs_ks_env_create()

subroutine, public qs_ks_types::qs_ks_env_create

(

type(qs_ks_env_type), intent(out)

ks_env

)

Allocates a new instance of ks_env.

Parameters

ks_env

...

Author

Ole Schuett

Definition at line 220 of file qs_ks_types.F.

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get_ks_env()

subroutine, public qs_ks_types::get_ks_env	(	type(qs_ks_env_type), intent(in)	ks_env,
		type(pw_r3d_rs_type), optional, pointer	v_hartree_rspace,
		logical, optional	s_mstruct_changed,
		logical, optional	rho_changed,
		logical, optional	exc_accint,
		logical, optional	potential_changed,
		logical, optional	forces_up_to_date,
		logical, optional	complex_ks,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_h,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_h_im,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks_im,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_vxc,
		type(dbcsr_p_type), dimension(:), optional, pointer	kinetic,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_s,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_s_ri_aux,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_w,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_p_mp2,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_p_mp2_admm,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_vhxc,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_h_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_h_im_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_vxc_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	kinetic_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_s_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_w_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_s_ri_aux_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks_im_kp,
		type(qs_rho_type), optional, pointer	rho,
		type(qs_rho_type), optional, pointer	rho_xc,
		type(pw_r3d_rs_type), optional, pointer	vppl,
		type(pw_r3d_rs_type), optional, pointer	xcint_weights,
		type(pw_c1d_gs_type), optional, pointer	rho_core,
		type(pw_r3d_rs_type), optional, pointer	rho_nlcc,
		type(pw_c1d_gs_type), optional, pointer	rho_nlcc_g,
		type(pw_r3d_rs_type), optional, pointer	vee,
		integer, optional	neighbor_list_id,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_orb,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_all,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sac_ae,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sac_ppl,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sac_lri,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sap_ppnl,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sap_oce,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_lrc,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_se,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_xtbe,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_tbe,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_core,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_xb,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_xtb_pp,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_xtb_nonbond,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_vdw,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_scp,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_almo,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_kp,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_kp_nosym,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_cneo,
		type(task_list_type), optional, pointer	task_list,
		type(task_list_type), optional, pointer	task_list_soft,
		type(kpoint_type), optional, pointer	kpoints,
		logical, optional	do_kpoints,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), optional, pointer	qs_kind_set,
		type(cell_type), optional, pointer	cell,
		type(cell_type), optional, pointer	cell_ref,
		logical, optional	use_ref_cell,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(qs_energy_type), optional, pointer	energy,
		type(qs_force_type), dimension(:), optional, pointer	force,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(qs_subsys_type), optional, pointer	subsys,
		type(cp_subsys_type), optional, pointer	cp_subsys,
		type(virial_type), optional, pointer	virial,
		type(cp_result_type), optional, pointer	results,
		type(atprop_type), optional, pointer	atprop,
		integer, optional	nkind,
		integer, optional	natom,
		type(dft_control_type), optional, pointer	dft_control,
		type(dbcsr_distribution_type), optional, pointer	dbcsr_dist,
		type(distribution_2d_type), optional, pointer	distribution_2d,
		type(pw_env_type), optional, pointer	pw_env,
		type(mp_para_env_type), optional, pointer	para_env,
		type(cp_blacs_env_type), optional, pointer	blacs_env,
		integer, optional	nelectron_total,
		integer, dimension(2), optional	nelectron_spin )

...

Parameters

ks_env	...
v_hartree_rspace	...
s_mstruct_changed	...
rho_changed	...
exc_accint	...
potential_changed	...
forces_up_to_date	...
complex_ks	...
matrix_h	...
matrix_h_im	...
matrix_ks	...
matrix_ks_im	...
matrix_vxc	...
kinetic	...
matrix_s	...
matrix_s_RI_aux	...
matrix_w	...
matrix_p_mp2	...
matrix_p_mp2_admm	...
matrix_vhxc	...
matrix_h_kp	...
matrix_h_im_kp	...
matrix_ks_kp	...
matrix_vxc_kp	...
kinetic_kp	...
matrix_s_kp	...
matrix_w_kp	...
matrix_s_RI_aux_kp	...
matrix_ks_im_kp	...
rho	...
rho_xc	...
vppl	...
xcint_weights	...
rho_core	...
rho_nlcc	...
rho_nlcc_g	...
vee	...
neighbor_list_id	...
sab_orb	...
sab_all	...
sac_ae	...
sac_ppl	...
sac_lri	...
sap_ppnl	...
sap_oce	...
sab_lrc	...
sab_se	...
sab_xtbe	...
sab_tbe	...
sab_core	...
sab_xb	...
sab_xtb_pp	...
sab_xtb_nonbond	...
sab_vdw	...
sab_scp	...
sab_almo	...
sab_kp	...
sab_kp_nosym	...
sab_cneo	...
task_list	...
task_list_soft	...
kpoints	...
do_kpoints	...
atomic_kind_set	...
qs_kind_set	...
cell	...
cell_ref	...
use_ref_cell	...
particle_set	...
energy	...
force	...
local_particles	...
local_molecules	...
molecule_kind_set	...
molecule_set	...
subsys	...
cp_subsys	...
virial	...
results	...
atprop	...
nkind	...
natom	...
dft_control	...
dbcsr_dist	...
distribution_2d	...
pw_env	...
para_env	...
blacs_env	...
nelectron_total	...
nelectron_spin	...

Definition at line 322 of file qs_ks_types.F.

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set_ks_env()

subroutine, public qs_ks_types::set_ks_env	(	type(qs_ks_env_type), intent(inout)	ks_env,
		type(pw_r3d_rs_type), optional, pointer	v_hartree_rspace,
		logical, optional	s_mstruct_changed,
		logical, optional	rho_changed,
		logical, optional	exc_accint,
		logical, optional	potential_changed,
		logical, optional	forces_up_to_date,
		logical, optional	complex_ks,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_h,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_h_im,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_ks_im,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_vxc,
		type(dbcsr_p_type), dimension(:), optional, pointer	kinetic,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_s,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_s_ri_aux,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_w,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_p_mp2,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_p_mp2_admm,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_vhxc,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_h_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_h_im_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_vxc_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	kinetic_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_s_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_w_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_s_ri_aux_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks_im_kp,
		type(pw_r3d_rs_type), optional, pointer	vppl,
		type(pw_r3d_rs_type), optional, pointer	xcint_weights,
		type(pw_c1d_gs_type), optional, pointer	rho_core,
		type(pw_r3d_rs_type), optional, pointer	rho_nlcc,
		type(pw_c1d_gs_type), optional, pointer	rho_nlcc_g,
		type(pw_r3d_rs_type), optional, pointer	vee,
		integer, optional	neighbor_list_id,
		type(kpoint_type), optional, pointer	kpoints,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_orb,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_all,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sac_ae,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sac_ppl,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sac_lri,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sap_ppnl,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sap_oce,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_lrc,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_se,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_xtbe,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_tbe,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_core,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_xb,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_xtb_pp,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_xtb_nonbond,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_vdw,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_scp,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_almo,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_kp,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_kp_nosym,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_cneo,
		type(task_list_type), optional, pointer	task_list,
		type(task_list_type), optional, pointer	task_list_soft,
		type(qs_subsys_type), optional, pointer	subsys,
		type(dft_control_type), optional, pointer	dft_control,
		type(dbcsr_distribution_type), optional, pointer	dbcsr_dist,
		type(distribution_2d_type), optional, pointer	distribution_2d,
		type(pw_env_type), optional, pointer	pw_env,
		type(mp_para_env_type), optional, pointer	para_env,
		type(cp_blacs_env_type), optional, pointer	blacs_env )

...

Parameters

ks_env	...
v_hartree_rspace	...
s_mstruct_changed	...
rho_changed	...
exc_accint	...
potential_changed	...
forces_up_to_date	...
complex_ks	...
matrix_h	...
matrix_h_im	...
matrix_ks	...
matrix_ks_im	...
matrix_vxc	...
kinetic	...
matrix_s	...
matrix_s_RI_aux	...
matrix_w	...
matrix_p_mp2	...
matrix_p_mp2_admm	...
matrix_vhxc	...
matrix_h_kp	...
matrix_h_im_kp	...
matrix_ks_kp	...
matrix_vxc_kp	...
kinetic_kp	...
matrix_s_kp	...
matrix_w_kp	...
matrix_s_RI_aux_kp	...
matrix_ks_im_kp	...
vppl	...
xcint_weights	...
rho_core	...
rho_nlcc	...
rho_nlcc_g	...
vee	...
neighbor_list_id	...
kpoints	...
sab_orb	...
sab_all	...
sac_ae	...
sac_ppl	...
sac_lri	...
sap_ppnl	...
sap_oce	...
sab_lrc	...
sab_se	...
sab_xtbe	...
sab_tbe	...
sab_core	...
sab_xb	...
sab_xtb_pp	...
sab_xtb_nonbond	...
sab_vdw	...
sab_scp	...
sab_almo	...
sab_kp	...
sab_kp_nosym	...
sab_cneo	...
task_list	...
task_list_soft	...
subsys	...
dft_control	...
dbcsr_dist	...
distribution_2d	...
pw_env	...
para_env	...
blacs_env	...

Definition at line 574 of file qs_ks_types.F.

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qs_ks_release()

subroutine, public qs_ks_types::qs_ks_release

(

type(qs_ks_env_type), intent(inout)

ks_env

)

releases the ks_env (see doc/ReferenceCounting.html)

Parameters

ks_env

the ks_env to be released

History

05.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 754 of file qs_ks_types.F.

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qs_ks_part_release()

subroutine, public qs_ks_types::qs_ks_part_release

(

type(qs_ks_env_type), intent(inout)

ks_env

)

releases part of the ks_env

Parameters

ks_env

the ks_env to be released

History

04.2022 created [JGH]

Definition at line 870 of file qs_ks_types.F.

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qs_ks_did_change()

subroutine, public qs_ks_types::qs_ks_did_change	(	type(qs_ks_env_type), intent(inout)	ks_env,
		logical, intent(in), optional	s_mstruct_changed,
		logical, intent(in), optional	rho_changed,
		logical, intent(in), optional	potential_changed,
		logical, intent(in), optional	full_reset )

tells that some of the things relevant to the ks calculation did change. has to be called when changes happen otherwise the calculation will give wrong results.

Parameters

ks_env	the environment that is informed about the changes
s_mstruct_changed	if true it means that the structure of the overlap matrix has changed (atoms have moved)
rho_changed	if true it means that the density has changed
potential_changed	...
full_reset	if true everything has changed

History

4.2002 created [fawzi] 12.2014 moved from qs_ks_methods, added deallocation of KS-matrices [Ole Schuett]

Author

Fawzi Mohamed

Definition at line 975 of file qs_ks_types.F.

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