Data Fields
logical	qmmm

logical	qmmm_periodic

logical	requires_mo_derivs

logical	requires_matrix_vxc

logical	has_unit_metric

logical	run_rtp

logical	linres_run

logical	calc_image_preconditioner

logical	do_transport

logical	single_point_run

logical	given_embed_pot

logical	energy_correction

real(kind=dp)	sim_time

real(kind=dp)	start_time

real(kind=dp)	target_time

real(kind=dp), dimension(:, :), pointer	image_matrix

real(kind=dp), dimension(:), pointer	image_coeff

integer, dimension(:), pointer	ipiv

integer	sim_step

type(ls_scf_env_type), pointer	ls_scf_env

type(almo_scf_env_type), pointer	almo_scf_env

type(transport_env_type), pointer	transport_env

type(cell_type), pointer	super_cell

type(mo_set_type), dimension(:), pointer	mos

type(cp_fm_type), dimension(:), pointer	mo_loc_history

type(dbcsr_p_type), dimension(:), pointer	mo_derivs

type(scf_control_type), pointer	scf_control

type(rel_control_type), pointer	rel_control

type(qs_rho_type), pointer	rho_external

type(pw_r3d_rs_type), pointer	external_vxc

type(pw_r3d_rs_type), pointer	mask

type(qs_charges_type), pointer	qs_charges

type(qs_ks_env_type), pointer	ks_env

type(qs_ks_qmmm_env_type), pointer	ks_qmmm_env

type(qmmm_env_qm_type), pointer	qmmm_env_qm

type(qs_wf_history_type), pointer	wf_history

type(qs_scf_env_type), pointer	scf_env

type(qs_matrix_pools_type), pointer	mpools

type(oce_matrix_type), pointer	oce

type(local_rho_type), pointer	local_rho_set

type(hartree_local_type), pointer	hartree_local

type(section_vals_type), pointer	input

type(linres_control_type), pointer	linres_control

type(xas_environment_type), pointer	xas_env

type(cp_ddapc_type), pointer	cp_ddapc_env

type(cp_ddapc_ewald_type), pointer	cp_ddapc_ewald

real(kind=dp), dimension(:, :), pointer	outer_scf_history

integer	outer_scf_ihistory

real(kind=dp), dimension(:, :), pointer	gradient_history

real(kind=dp), dimension(:, :), pointer	variable_history

type(hfx_type), dimension(:, :), pointer	x_data

type(et_coupling_type), pointer	et_coupling

type(qs_dftb_pairpot_type), dimension(:, :), pointer	dftb_potential

type(admm_type), pointer	admm_env

type(active_space_type), pointer	active_space

type(lri_environment_type), pointer	lri_env

type(lri_density_type), pointer	lri_density

type(energy_correction_type), pointer	ec_env

logical	excited_state

type(excited_energy_type), pointer	exstate_env

type(qs_dispersion_type), pointer	dispersion_env

type(qs_gcp_type), pointer	gcp_env

type(ewald_environment_type), pointer	ewald_env

type(ewald_pw_type), pointer	ewald_pw

type(se_taper_type), pointer	se_taper

type(semi_empirical_si_type), pointer	se_store_int_env

type(nddo_mpole_type), pointer	se_nddo_mpole

type(fist_nonbond_env_type), pointer	se_nonbond_env

type(rt_prop_type), pointer	rtp

type(efield_berry_type), pointer	efield

real(kind=dp)	broyden_adaptive_sigma

type(mp2_type), pointer	mp2_env => NULL()

type(post_scf_bandstructure_type), pointer	bs_env => NULL()

type(kg_environment_type), pointer	kg_env

type(wannier_centres_type), dimension(:), pointer	wanniercentres => NULL()

type(molecular_scf_guess_env_type), pointer	molecular_scf_guess_env => NULL()

type(qs_rho_p_type), dimension(:), pointer	subsys_dens

type(pw_r3d_rs_type), pointer	embed_pot

type(pw_r3d_rs_type), pointer	spin_embed_pot

type(polar_env_type), pointer	polar_env

real(kind=dp), dimension(:), pointer	rhs => NULL()

real(kind=dp)	total_zeff_corr

real(kind=dp)	surface_dipole_moment

logical	surface_dipole_switch_off

type(mo_set_type), dimension(:), pointer	mos_last_converged

Detailed Description

Parameters

local_rho_set	contains the atomic, compensations and core densities and the local parts of the xc terms
hartree_local	contains the 1, 2 and 3 centers coulomb terms
requires_mo_derivs	logical, true if dE/dC is required (e.g. OT)
has_unit_metric	logical, true if the S matrix is considered unity for the SCF
mo_derivs	the actual derivatives of the total energy wrt to MO coeffs (divided by 2*f_i)
xas_env	temporary information for xas calculation
dftb_potential	pair potentials for use with DFTB
dispersion_env	environment for use with QS dispersion compatibility get (things that you should get from the subsys):
atomic_kind_set	array with infos about the species (atomic_kinds) present in the system
particle_set	info on the atoms you simulate, pos,...
local_particles	which particles ar local to this processor new:
local_molecules	which molecules are local to this processor
molecule_kind_set	description of the molecule kinds
molecule_set	all the molecule description
rtp	all data needed for real time propagation
x	contains data used in Hartree-Fock-Exchange calculations
task_list	the list of tasks used in collocate and integrate
task_list_soft	the list of tasks used in collocate and integrate in case of soft basis functions
mo_loc_history	if a history of localized wfn is kept, they are stored here.
molecular_scf_guess_env	contains inforamation about and results of claculations on separate molecules

History: 11.2002 added doc and attribute description [fawzi] 08.2004 renamed some of the very short names (s,c,k,h) for easier grepping 06.2018 polar_env added (MK)

Author: Matthias Krack & fawzi

Definition at line 215 of file qs_environment_types.F.

Field Documentation

◆ qmmm

logical qs_environment_types::qs_environment_type::qmmm

Definition at line 216 of file qs_environment_types.F.

◆ qmmm_periodic

logical qs_environment_types::qs_environment_type::qmmm_periodic

Definition at line 216 of file qs_environment_types.F.

◆ requires_mo_derivs

logical qs_environment_types::qs_environment_type::requires_mo_derivs

Definition at line 217 of file qs_environment_types.F.

◆ requires_matrix_vxc

logical qs_environment_types::qs_environment_type::requires_matrix_vxc

Definition at line 218 of file qs_environment_types.F.

◆ has_unit_metric

logical qs_environment_types::qs_environment_type::has_unit_metric

Definition at line 219 of file qs_environment_types.F.

◆ run_rtp

logical qs_environment_types::qs_environment_type::run_rtp

Definition at line 220 of file qs_environment_types.F.

◆ linres_run

logical qs_environment_types::qs_environment_type::linres_run

Definition at line 221 of file qs_environment_types.F.

◆ calc_image_preconditioner

logical qs_environment_types::qs_environment_type::calc_image_preconditioner

Definition at line 222 of file qs_environment_types.F.

◆ do_transport

logical qs_environment_types::qs_environment_type::do_transport

Definition at line 223 of file qs_environment_types.F.

◆ single_point_run

logical qs_environment_types::qs_environment_type::single_point_run

Definition at line 224 of file qs_environment_types.F.

◆ given_embed_pot

logical qs_environment_types::qs_environment_type::given_embed_pot

Definition at line 225 of file qs_environment_types.F.

◆ energy_correction

logical qs_environment_types::qs_environment_type::energy_correction

Definition at line 226 of file qs_environment_types.F.

◆ sim_time

real(kind=dp) qs_environment_types::qs_environment_type::sim_time

Definition at line 227 of file qs_environment_types.F.

◆ start_time

real(kind=dp) qs_environment_types::qs_environment_type::start_time

Definition at line 228 of file qs_environment_types.F.

◆ target_time

real(kind=dp) qs_environment_types::qs_environment_type::target_time

Definition at line 228 of file qs_environment_types.F.

◆ image_matrix

real(kind=dp), dimension(:, :), pointer qs_environment_types::qs_environment_type::image_matrix

Definition at line 229 of file qs_environment_types.F.

◆ image_coeff

real(kind=dp), dimension(:), pointer qs_environment_types::qs_environment_type::image_coeff

Definition at line 230 of file qs_environment_types.F.

◆ ipiv

integer, dimension(:), pointer qs_environment_types::qs_environment_type::ipiv

Definition at line 231 of file qs_environment_types.F.

◆ sim_step

integer qs_environment_types::qs_environment_type::sim_step

Definition at line 232 of file qs_environment_types.F.

◆ ls_scf_env

type(ls_scf_env_type), pointer qs_environment_types::qs_environment_type::ls_scf_env

Definition at line 233 of file qs_environment_types.F.

◆ almo_scf_env

type(almo_scf_env_type), pointer qs_environment_types::qs_environment_type::almo_scf_env

Definition at line 234 of file qs_environment_types.F.

◆ transport_env

type(transport_env_type), pointer qs_environment_types::qs_environment_type::transport_env

Definition at line 235 of file qs_environment_types.F.

◆ super_cell

type(cell_type), pointer qs_environment_types::qs_environment_type::super_cell

Definition at line 236 of file qs_environment_types.F.

◆ mos

type(mo_set_type), dimension(:), pointer qs_environment_types::qs_environment_type::mos

Definition at line 237 of file qs_environment_types.F.

◆ mo_loc_history

type(cp_fm_type), dimension(:), pointer qs_environment_types::qs_environment_type::mo_loc_history

Definition at line 238 of file qs_environment_types.F.

◆ mo_derivs

type(dbcsr_p_type), dimension(:), pointer qs_environment_types::qs_environment_type::mo_derivs

Definition at line 239 of file qs_environment_types.F.

◆ scf_control

type(scf_control_type), pointer qs_environment_types::qs_environment_type::scf_control

Definition at line 240 of file qs_environment_types.F.

◆ rel_control

type(rel_control_type), pointer qs_environment_types::qs_environment_type::rel_control

Definition at line 241 of file qs_environment_types.F.

◆ rho_external

type(qs_rho_type), pointer qs_environment_types::qs_environment_type::rho_external

Definition at line 243 of file qs_environment_types.F.

◆ external_vxc

type(pw_r3d_rs_type), pointer qs_environment_types::qs_environment_type::external_vxc

Definition at line 244 of file qs_environment_types.F.

◆ mask

type(pw_r3d_rs_type), pointer qs_environment_types::qs_environment_type::mask

Definition at line 245 of file qs_environment_types.F.

◆ qs_charges

type(qs_charges_type), pointer qs_environment_types::qs_environment_type::qs_charges

Definition at line 246 of file qs_environment_types.F.

◆ ks_env

type(qs_ks_env_type), pointer qs_environment_types::qs_environment_type::ks_env

Definition at line 247 of file qs_environment_types.F.

◆ ks_qmmm_env

type(qs_ks_qmmm_env_type), pointer qs_environment_types::qs_environment_type::ks_qmmm_env

Definition at line 248 of file qs_environment_types.F.

◆ qmmm_env_qm

type(qmmm_env_qm_type), pointer qs_environment_types::qs_environment_type::qmmm_env_qm

Definition at line 249 of file qs_environment_types.F.

◆ wf_history

type(qs_wf_history_type), pointer qs_environment_types::qs_environment_type::wf_history

Definition at line 250 of file qs_environment_types.F.

◆ scf_env

type(qs_scf_env_type), pointer qs_environment_types::qs_environment_type::scf_env

Definition at line 251 of file qs_environment_types.F.

◆ mpools

type(qs_matrix_pools_type), pointer qs_environment_types::qs_environment_type::mpools

Definition at line 252 of file qs_environment_types.F.

◆ oce

type(oce_matrix_type), pointer qs_environment_types::qs_environment_type::oce

Definition at line 253 of file qs_environment_types.F.

◆ local_rho_set

type(local_rho_type), pointer qs_environment_types::qs_environment_type::local_rho_set

Definition at line 254 of file qs_environment_types.F.

◆ hartree_local

type(hartree_local_type), pointer qs_environment_types::qs_environment_type::hartree_local

Definition at line 255 of file qs_environment_types.F.

◆ input

type(section_vals_type), pointer qs_environment_types::qs_environment_type::input

Definition at line 256 of file qs_environment_types.F.

◆ linres_control

type(linres_control_type), pointer qs_environment_types::qs_environment_type::linres_control

Definition at line 257 of file qs_environment_types.F.

◆ xas_env

type(xas_environment_type), pointer qs_environment_types::qs_environment_type::xas_env

Definition at line 258 of file qs_environment_types.F.

◆ cp_ddapc_env

type(cp_ddapc_type), pointer qs_environment_types::qs_environment_type::cp_ddapc_env

Definition at line 259 of file qs_environment_types.F.

◆ cp_ddapc_ewald

type(cp_ddapc_ewald_type), pointer qs_environment_types::qs_environment_type::cp_ddapc_ewald

Definition at line 260 of file qs_environment_types.F.

◆ outer_scf_history

real(kind=dp), dimension(:, :), pointer qs_environment_types::qs_environment_type::outer_scf_history

Definition at line 261 of file qs_environment_types.F.

◆ outer_scf_ihistory

integer qs_environment_types::qs_environment_type::outer_scf_ihistory

Definition at line 262 of file qs_environment_types.F.

◆ gradient_history

real(kind=dp), dimension(:, :), pointer qs_environment_types::qs_environment_type::gradient_history

Definition at line 263 of file qs_environment_types.F.

◆ variable_history

real(kind=dp), dimension(:, :), pointer qs_environment_types::qs_environment_type::variable_history

Definition at line 263 of file qs_environment_types.F.

◆ x_data

type(hfx_type), dimension(:, :), pointer qs_environment_types::qs_environment_type::x_data

Definition at line 265 of file qs_environment_types.F.

◆ et_coupling

type(et_coupling_type), pointer qs_environment_types::qs_environment_type::et_coupling

Definition at line 266 of file qs_environment_types.F.

◆ dftb_potential

type(qs_dftb_pairpot_type), dimension(:, :), pointer qs_environment_types::qs_environment_type::dftb_potential

Definition at line 267 of file qs_environment_types.F.

◆ admm_env

type(admm_type), pointer qs_environment_types::qs_environment_type::admm_env

Definition at line 268 of file qs_environment_types.F.

◆ active_space

type(active_space_type), pointer qs_environment_types::qs_environment_type::active_space

Definition at line 269 of file qs_environment_types.F.

◆ lri_env

type(lri_environment_type), pointer qs_environment_types::qs_environment_type::lri_env

Definition at line 271 of file qs_environment_types.F.

◆ lri_density

type(lri_density_type), pointer qs_environment_types::qs_environment_type::lri_density

Definition at line 272 of file qs_environment_types.F.

◆ ec_env

type(energy_correction_type), pointer qs_environment_types::qs_environment_type::ec_env

Definition at line 274 of file qs_environment_types.F.

◆ excited_state

logical qs_environment_types::qs_environment_type::excited_state

Definition at line 276 of file qs_environment_types.F.

◆ exstate_env

type(excited_energy_type), pointer qs_environment_types::qs_environment_type::exstate_env

Definition at line 277 of file qs_environment_types.F.

◆ dispersion_env

type(qs_dispersion_type), pointer qs_environment_types::qs_environment_type::dispersion_env

Definition at line 279 of file qs_environment_types.F.

◆ gcp_env

type(qs_gcp_type), pointer qs_environment_types::qs_environment_type::gcp_env

Definition at line 281 of file qs_environment_types.F.

◆ ewald_env

type(ewald_environment_type), pointer qs_environment_types::qs_environment_type::ewald_env

Definition at line 283 of file qs_environment_types.F.

◆ ewald_pw

type(ewald_pw_type), pointer qs_environment_types::qs_environment_type::ewald_pw

Definition at line 284 of file qs_environment_types.F.

◆ se_taper

type(se_taper_type), pointer qs_environment_types::qs_environment_type::se_taper

Definition at line 286 of file qs_environment_types.F.

◆ se_store_int_env

type(semi_empirical_si_type), pointer qs_environment_types::qs_environment_type::se_store_int_env

Definition at line 287 of file qs_environment_types.F.

◆ se_nddo_mpole

type(nddo_mpole_type), pointer qs_environment_types::qs_environment_type::se_nddo_mpole

Definition at line 288 of file qs_environment_types.F.

◆ se_nonbond_env

type(fist_nonbond_env_type), pointer qs_environment_types::qs_environment_type::se_nonbond_env

Definition at line 289 of file qs_environment_types.F.

◆ rtp

type(rt_prop_type), pointer qs_environment_types::qs_environment_type::rtp

Definition at line 290 of file qs_environment_types.F.

◆ efield

type(efield_berry_type), pointer qs_environment_types::qs_environment_type::efield

Definition at line 291 of file qs_environment_types.F.

◆ broyden_adaptive_sigma

real(kind=dp) qs_environment_types::qs_environment_type::broyden_adaptive_sigma

Definition at line 293 of file qs_environment_types.F.

◆ mp2_env

type(mp2_type), pointer qs_environment_types::qs_environment_type::mp2_env => NULL()

Definition at line 294 of file qs_environment_types.F.

◆ bs_env

type(post_scf_bandstructure_type), pointer qs_environment_types::qs_environment_type::bs_env => NULL()

Definition at line 295 of file qs_environment_types.F.

◆ kg_env

type(kg_environment_type), pointer qs_environment_types::qs_environment_type::kg_env

Definition at line 296 of file qs_environment_types.F.

◆ wanniercentres

type(wannier_centres_type), dimension(:), pointer qs_environment_types::qs_environment_type::wanniercentres => NULL()

Definition at line 297 of file qs_environment_types.F.

◆ molecular_scf_guess_env

type(molecular_scf_guess_env_type), pointer qs_environment_types::qs_environment_type::molecular_scf_guess_env => NULL()

Definition at line 298 of file qs_environment_types.F.

◆ subsys_dens

type(qs_rho_p_type), dimension(:), pointer qs_environment_types::qs_environment_type::subsys_dens

Definition at line 300 of file qs_environment_types.F.

◆ embed_pot

type(pw_r3d_rs_type), pointer qs_environment_types::qs_environment_type::embed_pot

Definition at line 302 of file qs_environment_types.F.

◆ spin_embed_pot

type(pw_r3d_rs_type), pointer qs_environment_types::qs_environment_type::spin_embed_pot

Definition at line 303 of file qs_environment_types.F.

◆ polar_env

type(polar_env_type), pointer qs_environment_types::qs_environment_type::polar_env

Definition at line 305 of file qs_environment_types.F.

◆ rhs

real(kind=dp), dimension(:), pointer qs_environment_types::qs_environment_type::rhs => NULL()

Definition at line 307 of file qs_environment_types.F.

◆ total_zeff_corr

real(kind=dp) qs_environment_types::qs_environment_type::total_zeff_corr

Definition at line 308 of file qs_environment_types.F.

◆ surface_dipole_moment

real(kind=dp) qs_environment_types::qs_environment_type::surface_dipole_moment