contains all the info needed by quickstep to do dft scf More...

Collaboration diagram for qs_environment_types::qs_environment_type:

Private Attributes
INTEGER	id_nr
INTEGER	ref_count
LOGICAL	use_ref_cell
LOGICAL	qmmm
LOGICAL	qmmm_periodic
LOGICAL	requires_mo_derivs
LOGICAL	requires_matrix_vxc
LOGICAL	has_unit_metric
LOGICAL	use_harris
LOGICAL	run_rtp
LOGICAL	calc_image_preconditioner
INTEGER	nelectron_total
INTEGER, dimension(2)	nelectron_spin
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(ga_environment_type), pointer	ga_env
TYPE(ls_scf_env_type), pointer	ls_scf_env
TYPE(cell_type), pointer	cell
TYPE(cell_type), pointer	super_cell
TYPE(cell_type), pointer	cell_ref
TYPE(dft_control_type), pointer	dft_control
TYPE(mo_set_p_type), dimension(:), pointer	mos
TYPE(mo_set_p_type), dimension(:), pointer	mos_aux_fit
TYPE(cp_fm_p_type), dimension(:), pointer	mo_derivs_aux_fit
TYPE(cp_fm_p_type), dimension(:), pointer	mo_loc_history
TYPE(cp_dbcsr_p_type), dimension(:), pointer	mo_derivs
INTEGER	neighbor_list_id
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_orb
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sac_ae
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sac_ppl
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sap_ppnl
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sap_oce
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_se
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_vdw
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_cn
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_tbe
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_core
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_all
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_scp
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_aux_fit
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_aux_fit_vs_orb
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_aux_fit_asymm
TYPE(neighbor_list_set_p_type), dimension(:), pointer	sab_lrc
TYPE(qs_energy_type), pointer	energy
TYPE(qs_force_type), dimension(:), pointer	force
TYPE(harris_env_type), pointer	harris_env
TYPE(cp_dbcsr_p_type), dimension(:), pointer	matrix_h
TYPE(cp_dbcsr_p_type), dimension(:), pointer	matrix_ks
TYPE(cp_dbcsr_p_type), dimension(:), pointer	matrix_vxc
TYPE(cp_dbcsr_p_type), dimension(:), pointer	matrix_s
TYPE(cp_dbcsr_p_type), dimension(:), pointer	kinetic
TYPE(cp_dbcsr_p_type), dimension(:), pointer	matrix_w
TYPE(cp_dbcsr_p_type), dimension(:), pointer	gamma_matrix
TYPE(cp_dbcsr_p_type), dimension(:), pointer	matrix_s_aux_fit
TYPE(cp_dbcsr_p_type), dimension(:), pointer	matrix_s_aux_fit_vs_orb
TYPE(cp_dbcsr_p_type), dimension(:), pointer	matrix_ks_aux_fit
TYPE(qs_rho_type), pointer	rho
TYPE(qs_rho_type), pointer	rho_buffer
TYPE(qs_rho_type), pointer	rho_xc
TYPE(qs_rho_type), pointer	rho_aux_fit
TYPE(scf_control_type), pointer	scf_control
TYPE(rel_control_type), pointer	rel_control
TYPE(scp_environment_type), pointer	scp_env
TYPE(pw_env_type), pointer	pw_env
TYPE(cp_para_env_type), pointer	para_env
TYPE(cp_blacs_env_type), pointer	blacs_env
TYPE(pw_p_type), pointer	rho_core
TYPE(pw_p_type), pointer	vppl
TYPE(pw_p_type), pointer	rho_nlcc
TYPE(pw_p_type), pointer	rho_nlcc_g
TYPE(pw_p_type), pointer	vee
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(qs_matrix_pools_type), pointer	mpools_aux_fit
TYPE(distribution_2d_type), pointer	distribution_2d
TYPE(dbcsr_distribution_obj), pointer	dbcsr_dist
TYPE(cp_subsys_type), pointer	subsys
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
TYPE(virial_type), pointer	virial
REAL(KIND=dp), dimension(:,:), pointer	outer_scf_history
INTEGER	outer_scf_ihistory
TYPE(ep_qs_type), pointer	ep_qs_env
TYPE(hfx_type), dimension(:,:), pointer	x_data
TYPE(et_coupling_type), pointer	et_coupling
TYPE(qs_dftb_pairpot_type), dimension(:,:), pointer	dftb_potential
TYPE(cp_result_type), pointer	results
TYPE(task_list_type), pointer	task_list
TYPE(task_list_type), pointer	task_list_aux_fit
TYPE(task_list_type), pointer	task_list_soft
TYPE(admm_type), pointer	admm_env
TYPE(lri_environment_type), pointer	lri_env
TYPE(lri_density_type), pointer	lri_density
TYPE(ri_environment_type), pointer	hfx_ri_env
TYPE(qs_dispersion_type), pointer	dispersion_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
TYPE(kg_environment_type), pointer	kg_env
TYPE(wannier_centres_type), dimension(:), pointer	WannierCentres = >NULL()
TYPE(atprop_type), pointer	atprop

Detailed Description

contains all the info needed by quickstep to do dft scf

Parameters:

id_nr	identification number, guarateed to be unique
ref_count	reference count (see doc/ReferenceCounting.html)
cell	the simulation cell (box)
image_matrix	matrix needed for the image charge approach within QM/MM
image_coeff	coefficients of the image charges within QM/MM
ipiv	auxiliary matrix needed for solving linear system of equations within the QM/MM image charge approach
calc_image_preconditioner	LOGICAL which indicates if the preconditioner matrix is calculated when determining the coefficients of the image charges iteratively by CG
dft_control	object that contains the values of various parameters relevant to a dft calculation
mos	the molecular orbitals, in LSD array with the different spins
mos_aux_fit	molecular orbitals for admm
sab_orb,sac_ae,sac_ppl,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_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_cn,:	neighbor lists for the calculation of coordination numbers
sab_scp,:	neighbor lists for the calculation of the dispersion interactions when self-consistent polarization (SCP) is included
energy	place where the energies calculated are stored
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 (filtred by the structure of S). with LSD an array with the differents 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
gamma_matrix	gamma (Coulomb) matrix in DFTB, if needed by the calculation also its derivatives wrt. x,y, and z
rho	the (old) density, in various representations (ao+grid)
rho_xc	the (old) soft density, used for the GAPW_XC method only
scf_control	various parameters relevant to the scf cycle
rel_control	various parameters relevant to the relativistic calclation
pw_env	various things to create and get info on the grids used by qs
ewald_env	information to perform ewald summation (used by DFTB)
ewald_pw	information on pw used to perform ewald summation (used by DFTB)
para_env	parallel environement that should be used to do the qs related calculations
blacs_env	parallel environement needed by scalapack (full matrixes)
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
qs_charges	an object where to put the charges that are present on the various grids
ks_env	environement for the calculation of the Kohn Sham matrix
wf_history	place where the snapshots of the previous states are stored (used during the md to extrapolate the new starting point)
scf_env	place where temporary information used in the scf is stored
mpools	all the pools of matrixes
distribution_	2d: distribution of the atom pairs between the processors
subsys	the particles, molecules,... of this environment
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)
neighbor_list_id	the current version of the neighbor_list
xas_env	temporary information for xas calculation
dftb_potential	pair potentials for use with DFTB
scp_env	SCP environment for use with QS
dispersion_env	environment for use with QS dispersion

compatibility get (things that you should get from the subsys):

Parameters:

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
use_harris	LOGICAL which indicates, if the Harris energy functional should be used.
harris_env	The harris environment, which consist of the harris energy and force type and the rho structure to pass the density of the harris energy functional to the force calculation
ep_qs_env	environment to perform an ep calculation
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.