qs_linres_types::dcdr_env_type Type Reference

Data Fields
integer	nao = -1
integer	orb_center = -1
integer	beta = -1
integer	lambda = -1
integer	output_unit = -1
integer	nspins = -1
integer, dimension(:), allocatable	nmo
type(dbcsr_p_type), dimension(:), pointer	matrix_hc => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_s1 => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_t1 => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_s => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_t => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_ppnl_1 => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_core_charge_1 => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_nosym_temp => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_nosym_temp2 => NULL()
type(dbcsr_p_type), dimension(:), pointer	moments => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_apply_op_constant => NULL()
type(dbcsr_p_type), dimension(:), pointer	hamiltonian1 => NULL()
type(dbcsr_p_type), dimension(:), pointer	perturbed_dm_correction => NULL()
type(dbcsr_p_type), dimension(:, :), pointer	matrix_vhxc_perturbed_basis => NULL()
type(dbcsr_p_type), dimension(:, :), pointer	matrix_difdip => NULL()
type(dbcsr_p_type), dimension(:, :), pointer	matrix_d_vhxc_dr => NULL()
real(dp), dimension(:, :), pointer	deltar => NULL()
real(dp), dimension(:, :), pointer	delta_basis_function => NULL()
real(dp), dimension(:, :, :, :), pointer	apt_subset => NULL()
real(dp), dimension(:, :, :, :), pointer	apt_at_dcdr_per_center => NULL()
type(cp_fm_type), dimension(:), pointer	mo_coeff => NULL()
type(cp_fm_type), dimension(:), pointer	dcr => NULL()
type(cp_fm_type), dimension(:), pointer	dcr_prime => NULL()
type(cp_fm_type), dimension(:), pointer	op_dr => NULL()
type(cp_fm_type), dimension(:), pointer	chc => NULL()
character(len=30)	orb_center_name = ""
type(cp_2d_i_p_type), dimension(:), pointer	center_list => NULL()
type(cp_2d_r_p_type), dimension(:), pointer	centers_set => NULL()
integer, dimension(2)	nbr_center = -1
integer, dimension(2)	nstates = -1
real(dp), dimension(3)	ref_point = 0.0_dp
real(dp), dimension(3)	dipole_pos = 0.0_dp
logical	localized_psi0 = .FALSE.
integer, dimension(:), pointer	list_of_atoms => NULL()
logical	distributed_origin = .FALSE.
type(cp_fm_struct_type), pointer	aoao_fm_struct => NULL()
type(cp_fm_struct_type), pointer	homohomo_fm_struct => NULL()
type(cp_fm_struct_p_type), dimension(:), pointer	momo_fm_struct => NULL()
type(cp_fm_struct_p_type), dimension(:), pointer	likemos_fm_struct => NULL()
real(dp), dimension(:, :, :), pointer	apt_el_dcdr => NULL()
real(dp), dimension(:, :, :), pointer	apt_nuc_dcdr => NULL()
real(dp), dimension(:, :, :), pointer	apt_total_dcdr => NULL()
real(dp), dimension(:, :, :, :), pointer	apt_el_dcdr_per_center => NULL()
real(dp), dimension(:, :, :, :), pointer	apt_el_dcdr_per_subset => NULL()

Detailed Description

Definition at line 247 of file qs_linres_types.F.

Field Documentation

nao

integer qs_linres_types::dcdr_env_type::nao = -1

Definition at line 248 of file qs_linres_types.F.

orb_center

integer qs_linres_types::dcdr_env_type::orb_center = -1

Definition at line 249 of file qs_linres_types.F.

beta

integer qs_linres_types::dcdr_env_type::beta = -1

Definition at line 250 of file qs_linres_types.F.

lambda

integer qs_linres_types::dcdr_env_type::lambda = -1

Definition at line 251 of file qs_linres_types.F.

output_unit

integer qs_linres_types::dcdr_env_type::output_unit = -1

Definition at line 252 of file qs_linres_types.F.

nspins

integer qs_linres_types::dcdr_env_type::nspins = -1

Definition at line 253 of file qs_linres_types.F.

nmo

integer, dimension(:), allocatable qs_linres_types::dcdr_env_type::nmo

Definition at line 254 of file qs_linres_types.F.

matrix_hc

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::matrix_hc => NULL()

Definition at line 255 of file qs_linres_types.F.

matrix_s1

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::matrix_s1 => NULL()

Definition at line 256 of file qs_linres_types.F.

matrix_t1

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::matrix_t1 => NULL()

Definition at line 257 of file qs_linres_types.F.

matrix_s

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::matrix_s => NULL()

Definition at line 258 of file qs_linres_types.F.

matrix_t

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::matrix_t => NULL()

Definition at line 259 of file qs_linres_types.F.

matrix_ppnl_1

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::matrix_ppnl_1 => NULL()

Definition at line 260 of file qs_linres_types.F.

matrix_core_charge_1

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::matrix_core_charge_1 => NULL()

Definition at line 261 of file qs_linres_types.F.

matrix_nosym_temp

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::matrix_nosym_temp => NULL()

Definition at line 262 of file qs_linres_types.F.

matrix_nosym_temp2

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::matrix_nosym_temp2 => NULL()

Definition at line 263 of file qs_linres_types.F.

moments

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::moments => NULL()

Definition at line 264 of file qs_linres_types.F.

matrix_apply_op_constant

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::matrix_apply_op_constant => NULL()

Definition at line 265 of file qs_linres_types.F.

hamiltonian1

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::hamiltonian1 => NULL()

Definition at line 266 of file qs_linres_types.F.

perturbed_dm_correction

type(dbcsr_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::perturbed_dm_correction => NULL()

Definition at line 267 of file qs_linres_types.F.

matrix_vhxc_perturbed_basis

type(dbcsr_p_type), dimension(:, :), pointer qs_linres_types::dcdr_env_type::matrix_vhxc_perturbed_basis => NULL()

Definition at line 268 of file qs_linres_types.F.

matrix_difdip

type(dbcsr_p_type), dimension(:, :), pointer qs_linres_types::dcdr_env_type::matrix_difdip => NULL()

Definition at line 269 of file qs_linres_types.F.

matrix_d_vhxc_dr

type(dbcsr_p_type), dimension(:, :), pointer qs_linres_types::dcdr_env_type::matrix_d_vhxc_dr => NULL()

Definition at line 270 of file qs_linres_types.F.

deltar

real(dp), dimension(:, :), pointer qs_linres_types::dcdr_env_type::deltar => NULL()

Definition at line 271 of file qs_linres_types.F.

delta_basis_function

real(dp), dimension(:, :), pointer qs_linres_types::dcdr_env_type::delta_basis_function => NULL()

Definition at line 272 of file qs_linres_types.F.

apt_subset

real(dp), dimension(:, :, :, :), pointer qs_linres_types::dcdr_env_type::apt_subset => NULL()

Definition at line 273 of file qs_linres_types.F.

apt_at_dcdr_per_center

real(dp), dimension(:, :, :, :), pointer qs_linres_types::dcdr_env_type::apt_at_dcdr_per_center => NULL()

Definition at line 274 of file qs_linres_types.F.

mo_coeff

type(cp_fm_type), dimension(:), pointer qs_linres_types::dcdr_env_type::mo_coeff => NULL()

Definition at line 275 of file qs_linres_types.F.

dcr

type(cp_fm_type), dimension(:), pointer qs_linres_types::dcdr_env_type::dcr => NULL()

Definition at line 276 of file qs_linres_types.F.

dcr_prime

type(cp_fm_type), dimension(:), pointer qs_linres_types::dcdr_env_type::dcr_prime => NULL()

Definition at line 277 of file qs_linres_types.F.

op_dr

type(cp_fm_type), dimension(:), pointer qs_linres_types::dcdr_env_type::op_dr => NULL()

Definition at line 278 of file qs_linres_types.F.

chc

type(cp_fm_type), dimension(:), pointer qs_linres_types::dcdr_env_type::chc => NULL()

Definition at line 279 of file qs_linres_types.F.

orb_center_name

character(len=30) qs_linres_types::dcdr_env_type::orb_center_name = ""

Definition at line 280 of file qs_linres_types.F.

center_list

type(cp_2d_i_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::center_list => NULL()

Definition at line 281 of file qs_linres_types.F.

centers_set

type(cp_2d_r_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::centers_set => NULL()

Definition at line 282 of file qs_linres_types.F.

nbr_center

integer, dimension(2) qs_linres_types::dcdr_env_type::nbr_center = -1

Definition at line 283 of file qs_linres_types.F.

nstates

integer, dimension(2) qs_linres_types::dcdr_env_type::nstates = -1

Definition at line 284 of file qs_linres_types.F.

ref_point

real(dp), dimension(3) qs_linres_types::dcdr_env_type::ref_point = 0.0_dp

Definition at line 285 of file qs_linres_types.F.

dipole_pos

real(dp), dimension(3) qs_linres_types::dcdr_env_type::dipole_pos = 0.0_dp

Definition at line 286 of file qs_linres_types.F.

localized_psi0

logical qs_linres_types::dcdr_env_type::localized_psi0 = .FALSE.

Definition at line 287 of file qs_linres_types.F.

list_of_atoms

integer, dimension(:), pointer qs_linres_types::dcdr_env_type::list_of_atoms => NULL()

Definition at line 288 of file qs_linres_types.F.

distributed_origin

logical qs_linres_types::dcdr_env_type::distributed_origin = .FALSE.

Definition at line 289 of file qs_linres_types.F.

aoao_fm_struct

type(cp_fm_struct_type), pointer qs_linres_types::dcdr_env_type::aoao_fm_struct => NULL()

Definition at line 290 of file qs_linres_types.F.

homohomo_fm_struct

type(cp_fm_struct_type), pointer qs_linres_types::dcdr_env_type::homohomo_fm_struct => NULL()

Definition at line 291 of file qs_linres_types.F.

momo_fm_struct

type(cp_fm_struct_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::momo_fm_struct => NULL()

Definition at line 292 of file qs_linres_types.F.

likemos_fm_struct

type(cp_fm_struct_p_type), dimension(:), pointer qs_linres_types::dcdr_env_type::likemos_fm_struct => NULL()

Definition at line 293 of file qs_linres_types.F.

apt_el_dcdr

real(dp), dimension(:, :, :), pointer qs_linres_types::dcdr_env_type::apt_el_dcdr => NULL()

Definition at line 294 of file qs_linres_types.F.

apt_nuc_dcdr

real(dp), dimension(:, :, :), pointer qs_linres_types::dcdr_env_type::apt_nuc_dcdr => NULL()

Definition at line 295 of file qs_linres_types.F.

apt_total_dcdr

real(dp), dimension(:, :, :), pointer qs_linres_types::dcdr_env_type::apt_total_dcdr => NULL()

Definition at line 296 of file qs_linres_types.F.

apt_el_dcdr_per_center

real(dp), dimension(:, :, :, :), pointer qs_linres_types::dcdr_env_type::apt_el_dcdr_per_center => NULL()

Definition at line 297 of file qs_linres_types.F.

apt_el_dcdr_per_subset

real(dp), dimension(:, :, :, :), pointer qs_linres_types::dcdr_env_type::apt_el_dcdr_per_subset => NULL()

Definition at line 298 of file qs_linres_types.F.

---

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

• qs_linres_types.F