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

Data Fields
logical	rho_changed = .TRUE.

logical	potential_changed = .TRUE.

logical	forces_up_to_date = .FALSE.

logical	complex_ks = .FALSE.

integer	n_evals = 0

type(pw_r3d_rs_type), pointer	v_hartree_rspace => Null()

type(kpoint_transitional_type)	matrix_ks

type(kpoint_transitional_type)	matrix_s

type(kpoint_transitional_type)	kinetic

type(kpoint_transitional_type)	matrix_h

type(kpoint_transitional_type)	matrix_w

type(kpoint_transitional_type)	matrix_vxc

type(kpoint_transitional_type)	matrix_s_ri_aux

type(kpoint_transitional_type)	matrix_ks_im

type(kpoint_transitional_type)	matrix_h_im

type(dbcsr_p_type), dimension(:), pointer	matrix_p_mp2 => Null()

type(dbcsr_p_type), dimension(:), pointer	matrix_p_mp2_admm => Null()

type(qs_rho_type), pointer	rho => Null()

type(qs_rho_type), pointer	rho_xc => Null()

type(pw_r3d_rs_type), pointer	vppl => Null()

type(pw_r3d_rs_type), pointer	rho_nlcc => Null()

type(pw_c1d_gs_type), pointer	rho_nlcc_g => Null()

type(pw_c1d_gs_type), pointer	rho_core => NULL()

type(pw_r3d_rs_type), pointer	vee => NULL()

integer	neighbor_list_id = -1

type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sac_ae => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sac_ppl => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sac_lri => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sap_ppnl => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sap_oce => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_se => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_vdw => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_scp => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_tbe => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_xtbe => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_core => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_xb => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_xtb_nonbond => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_all => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_lrc => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_almo => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_kp => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_kp_nosym => Null()

type(task_list_type), pointer	task_list => Null()

type(task_list_type), pointer	task_list_soft => Null()

type(kpoint_type), pointer	kpoints => Null()

type(qs_subsys_type), pointer	subsys => Null()

type(dft_control_type), pointer	dft_control => Null()

type(dbcsr_distribution_type), pointer	dbcsr_dist => Null()

type(distribution_2d_type), pointer	distribution_2d => Null()

type(pw_env_type), pointer	pw_env => Null()

type(mp_para_env_type), pointer	para_env => Null()

type(cp_blacs_env_type), pointer	blacs_env => Null()

Detailed Description

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

Parameters

s_mstruct_changed	if the sparsity structure of s in qs_env where this ks_env lives has changed
rho_changed	if the rho stored in the qs_env has changed
forces_up_to_date	if the forces are up to date
potential_changed	if some external potential changed (such as due to the constraint)
matrix_h	core hamiltonian (matrix_h(1)), if needed by the calculation also its derivatives wrt. x,y, and z (matrix_h(2:4))
matrix_ks	Khon-Sham matrix (filtered by the structure of S). with LSD an array with the different orbitals
matrix_s	the overlap matrix (matrix_s(1)), if needed by the calculation also its derivatives wrt. x,y, and z (matrix_s(2:4))
kinetic	kinetic part of h
rho	the (old) density, in various representations (ao+grid)
rho_xc	the (old) soft density, used for the GAPW_XC method only
rho_core	a grid with the charges of the cores of the atoms in the reciprocal (g) space
vppl	a realspace grid with the local pseudopotential
vee	a realspace grid with the external electrostatic potential
neighbor_list_id	the current version of the neighbor_list
sab_orb,sac_ae,sac_ppl,sac_lri,sap_ppnl	neighbor lists for the calculation of the core Hamiltonian matrix
sap_oce	neighbor lists for the calculation of the expansion coefficients of the local atomic densities rho1_hard and rho1_soft
sab_se	neighbor lists for the calculation of the 2 centers hartree term in semi-empirical methods
sac_tbe	neighbor lists for the calculation of the tight binding Ewald terms (DFTB)
sab_core	neighbor lists for the calculation of the core interactions
sab_xb	neighbor lists for the calculation of the XB interactions in xTB
sab_xtb_nonbond	neighbor lists for the calculation of the nonbonded interactions in xTB
sab_all	neighbor lists for the calculation of the matrix element of non-symmetric operators
sab_vdw	neighbor lists for the calculation of dispersion interactions
sab_scp	neighbor lists for the calculation of self-consistent polarization
sab_almo	neighbor lists to create ALMO delocalization template
sab_kp	neighbor lists to create kp image cell lists
sab_kp_nosym	neighbor lists to create kp image cell lists, non-symmetric
kpoints	information on the kpoints used
subsys	the particles, molecules,... of this environment
dft_control	object that contains the values of various parameters relevant to a dft calculation
distribution_2d	distribution of the atom pairs between the processors

History: 04.2002 created [fawzi] 10.2002 introduced pools, uses updated rho as input, removed most temporary variables, renamed may vars, began conversion to LSD [fawzi] 10.2014 Moved many components from qs_env here [Ole Schuett]

Author: Fawzi Mohamed

Definition at line 135 of file qs_ks_types.F.

Field Documentation

◆ rho_changed

logical qs_ks_types::qs_ks_env_type::rho_changed = .TRUE.

Definition at line 137 of file qs_ks_types.F.

◆ potential_changed

logical qs_ks_types::qs_ks_env_type::potential_changed = .TRUE.

Definition at line 137 of file qs_ks_types.F.

◆ forces_up_to_date

logical qs_ks_types::qs_ks_env_type::forces_up_to_date = .FALSE.

Definition at line 137 of file qs_ks_types.F.

◆ complex_ks

logical qs_ks_types::qs_ks_env_type::complex_ks = .FALSE.

Definition at line 137 of file qs_ks_types.F.

◆ n_evals

integer qs_ks_types::qs_ks_env_type::n_evals = 0

Definition at line 142 of file qs_ks_types.F.

◆ v_hartree_rspace

type(pw_r3d_rs_type), pointer qs_ks_types::qs_ks_env_type::v_hartree_rspace => Null()

Definition at line 146 of file qs_ks_types.F.

◆ matrix_ks

type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_ks

Definition at line 148 of file qs_ks_types.F.

◆ matrix_s

type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_s

Definition at line 148 of file qs_ks_types.F.

◆ kinetic

type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::kinetic

Definition at line 148 of file qs_ks_types.F.

◆ matrix_h

type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_h

Definition at line 148 of file qs_ks_types.F.

◆ matrix_w

type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_w

Definition at line 148 of file qs_ks_types.F.

◆ matrix_vxc

type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_vxc

Definition at line 148 of file qs_ks_types.F.

◆ matrix_s_ri_aux

type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_s_ri_aux

Definition at line 148 of file qs_ks_types.F.

◆ matrix_ks_im

type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_ks_im

Definition at line 148 of file qs_ks_types.F.

◆ matrix_h_im

type(kpoint_transitional_type) qs_ks_types::qs_ks_env_type::matrix_h_im

Definition at line 148 of file qs_ks_types.F.

◆ matrix_p_mp2

type(dbcsr_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::matrix_p_mp2 => Null()

Definition at line 158 of file qs_ks_types.F.

◆ matrix_p_mp2_admm

type(dbcsr_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::matrix_p_mp2_admm => Null()

Definition at line 158 of file qs_ks_types.F.

◆ rho

type(qs_rho_type), pointer qs_ks_types::qs_ks_env_type::rho => Null()

Definition at line 161 of file qs_ks_types.F.

◆ rho_xc

type(qs_rho_type), pointer qs_ks_types::qs_ks_env_type::rho_xc => Null()

Definition at line 161 of file qs_ks_types.F.

◆ vppl

type(pw_r3d_rs_type), pointer qs_ks_types::qs_ks_env_type::vppl => Null()

Definition at line 164 of file qs_ks_types.F.

◆ rho_nlcc

type(pw_r3d_rs_type), pointer qs_ks_types::qs_ks_env_type::rho_nlcc => Null()

Definition at line 164 of file qs_ks_types.F.

◆ rho_nlcc_g

type(pw_c1d_gs_type), pointer qs_ks_types::qs_ks_env_type::rho_nlcc_g => Null()

Definition at line 166 of file qs_ks_types.F.

◆ rho_core

type(pw_c1d_gs_type), pointer qs_ks_types::qs_ks_env_type::rho_core => NULL()

Definition at line 168 of file qs_ks_types.F.

◆ vee

type(pw_r3d_rs_type), pointer qs_ks_types::qs_ks_env_type::vee => NULL()

Definition at line 169 of file qs_ks_types.F.

◆ neighbor_list_id

integer qs_ks_types::qs_ks_env_type::neighbor_list_id = -1

Definition at line 171 of file qs_ks_types.F.

◆ sab_orb

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_orb => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sac_ae

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sac_ae => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sac_ppl

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sac_ppl => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sac_lri

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sac_lri => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sap_ppnl

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sap_ppnl => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sap_oce

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sap_oce => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_se

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_se => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_vdw

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_vdw => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_scp

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_scp => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_tbe

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_tbe => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_xtbe

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_xtbe => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_core

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_core => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_xb

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_xb => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_xtb_nonbond

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_xtb_nonbond => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_all

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_all => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_lrc

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_lrc => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_almo

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_almo => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_kp

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_kp => Null()

Definition at line 172 of file qs_ks_types.F.

◆ sab_kp_nosym

type(neighbor_list_set_p_type), dimension(:), pointer qs_ks_types::qs_ks_env_type::sab_kp_nosym => Null()

Definition at line 172 of file qs_ks_types.F.

◆ task_list

type(task_list_type), pointer qs_ks_types::qs_ks_env_type::task_list => Null()

Definition at line 192 of file qs_ks_types.F.

◆ task_list_soft

type(task_list_type), pointer qs_ks_types::qs_ks_env_type::task_list_soft => Null()

Definition at line 193 of file qs_ks_types.F.

◆ kpoints

type(kpoint_type), pointer qs_ks_types::qs_ks_env_type::kpoints => Null()

Definition at line 195 of file qs_ks_types.F.

◆ subsys

type(qs_subsys_type), pointer qs_ks_types::qs_ks_env_type::subsys => Null()

Definition at line 196 of file qs_ks_types.F.

◆ dft_control

type(dft_control_type), pointer qs_ks_types::qs_ks_env_type::dft_control => Null()

Definition at line 197 of file qs_ks_types.F.

◆ dbcsr_dist

type(dbcsr_distribution_type), pointer qs_ks_types::qs_ks_env_type::dbcsr_dist => Null()

Definition at line 198 of file qs_ks_types.F.

◆ distribution_2d

type(distribution_2d_type), pointer qs_ks_types::qs_ks_env_type::distribution_2d => Null()

Definition at line 199 of file qs_ks_types.F.

◆ pw_env

type(pw_env_type), pointer qs_ks_types::qs_ks_env_type::pw_env => Null()

Definition at line 200 of file qs_ks_types.F.

◆ para_env

type(mp_para_env_type), pointer qs_ks_types::qs_ks_env_type::para_env => Null()

Definition at line 201 of file qs_ks_types.F.

◆ blacs_env

type(cp_blacs_env_type), pointer qs_ks_types::qs_ks_env_type::blacs_env => Null()

Definition at line 202 of file qs_ks_types.F.

The documentation for this type was generated from the following file:

qs_ks_types.F

Data Fields

Detailed Description

Field Documentation

◆ rho_changed

◆ potential_changed

◆ forces_up_to_date

◆ complex_ks

◆ n_evals

◆ v_hartree_rspace

◆ matrix_ks

◆ matrix_s

◆ kinetic

◆ matrix_h

◆ matrix_w

◆ matrix_vxc

◆ matrix_s_ri_aux

◆ matrix_ks_im

◆ matrix_h_im

◆ matrix_p_mp2

◆ matrix_p_mp2_admm

◆ rho

◆ rho_xc

◆ vppl

◆ rho_nlcc

◆ rho_nlcc_g

◆ rho_core

◆ vee

◆ neighbor_list_id

◆ sab_orb

◆ sac_ae

◆ sac_ppl

◆ sac_lri

◆ sap_ppnl

◆ sap_oce

◆ sab_se

◆ sab_vdw

◆ sab_scp

◆ sab_tbe

◆ sab_xtbe

◆ sab_core

◆ sab_xb

◆ sab_xtb_nonbond

◆ sab_all

◆ sab_lrc

◆ sab_almo

◆ sab_kp

◆ sab_kp_nosym

◆ task_list

◆ task_list_soft

◆ kpoints

◆ subsys

◆ dft_control

◆ dbcsr_dist

◆ distribution_2d

◆ pw_env

◆ para_env

◆ blacs_env