Data Fields
logical	full = .FALSE.

logical, dimension(6)	simple_done = .FALSE.

logical, dimension(6)	simple_converged = .FALSE.

logical	do_qmmm = .FALSE.

logical	use_old_gauge_atom = .TRUE.

logical	chi_pbc = .FALSE.

logical	do_selected_states = .FALSE.

logical	gauge_init = .FALSE.

logical	all_pert_op_done = .FALSE.

logical, dimension(:, :), pointer	full_done => NULL()

integer	nao = HUGE(1)

integer, dimension(2)	nstates = HUGE(1)

integer	gauge = HUGE(1)

integer	orb_center = HUGE(1)

integer, dimension(2)	nbr_center = HUGE(1)

integer, dimension(:), pointer	list_cubes => NULL()

integer, dimension(:), pointer	selected_states_on_atom_list => NULL()

integer, dimension(:, :, :), pointer	statetrueindex => NULL()

character(len=30)	gauge_name = ""

character(len=30)	orb_center_name = ""

real(dp), dimension(3, 3, 2)	chi_tensor = 0.0_dp

real(dp), dimension(3, 3, 2)	chi_tensor_loc = 0.0_dp

real(dp)	gauge_atom_radius = 0.0_dp

real(dp)	selected_states_atom_radius = 0.0_dp

real(dp), dimension(:, :), pointer	basisfun_center => NULL()

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

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

type(cp_fm_type), dimension(:, :), pointer	psi1_p => NULL()

type(cp_fm_type), dimension(:, :), pointer	psi1_rxp => NULL()

type(cp_fm_type), dimension(:, :), pointer	psi1_d => NULL()

type(cp_fm_type), dimension(:, :), pointer	p_psi0 => NULL()

type(cp_fm_type), dimension(:, :), pointer	rxp_psi0 => NULL()

type(jrho_atom_type), dimension(:), pointer	jrho1_atom_set => NULL()

type(qs_rho_p_type), dimension(:), pointer	jrho1_set => NULL()

type(realspace_grid_type), dimension(:), pointer	rs_buf => NULL()

type(realspace_grid_type), dimension(:, :), pointer	rs_gauge => NULL()

type(cp_fm_type), dimension(:), pointer	psi0_order => NULL()

Detailed Description

Parameters

ref_coun	t
full_nmr	true if the full correction is calculated
simplenmr_done,fullnmr_done	: flags that indicate what has been already calculated: used for restart
centers_set	centers of the maximally localized psi0
spreads_set	spreads of the maximally localized psi0
p_psi	0 : full matrixes, operator p applied to psi0
rxp_psi	0 : full matrixes, operator (r-d)xp applied to psi0
psi	1_p : response wavefunctions to the perturbation given by H1=p (xyz) applied to psi0
psi	1_rxp : response wavefunctions to the perturbation given by H1=(r-d_i)xp applied to psi0_i where d_i is the center
psi	1_D : response wavefunctions to the perturbation given by H1=(d_j-d_i)xp applied to psi0_i where d_i is the center and d_j is the center of psi0_j and psi1_D_j is the result This operator has to be used in nstate scf calculations, one for each psi1_D_j vector
chemical_shift	the tensor for each atom
chi_tensor	the susceptibility tensor
jrho	1_set : current density on the global grid, if gapw this is only the soft part
jrho	1_atom_set : current density on the local atomic grids (only if gapw)

Author: MI

Definition at line 94 of file qs_linres_types.F.

Field Documentation

◆ full

logical qs_linres_types::current_env_type::full = .FALSE.

Definition at line 95 of file qs_linres_types.F.

◆ simple_done

logical, dimension(6) qs_linres_types::current_env_type::simple_done = .FALSE.

Definition at line 96 of file qs_linres_types.F.

◆ simple_converged

logical, dimension(6) qs_linres_types::current_env_type::simple_converged = .FALSE.

Definition at line 97 of file qs_linres_types.F.

◆ do_qmmm

logical qs_linres_types::current_env_type::do_qmmm = .FALSE.

Definition at line 98 of file qs_linres_types.F.

◆ use_old_gauge_atom

logical qs_linres_types::current_env_type::use_old_gauge_atom = .TRUE.

Definition at line 99 of file qs_linres_types.F.

◆ chi_pbc

logical qs_linres_types::current_env_type::chi_pbc = .FALSE.

Definition at line 100 of file qs_linres_types.F.

◆ do_selected_states

logical qs_linres_types::current_env_type::do_selected_states = .FALSE.

Definition at line 101 of file qs_linres_types.F.

◆ gauge_init

logical qs_linres_types::current_env_type::gauge_init = .FALSE.

Definition at line 102 of file qs_linres_types.F.

◆ all_pert_op_done

logical qs_linres_types::current_env_type::all_pert_op_done = .FALSE.

Definition at line 103 of file qs_linres_types.F.

◆ full_done

logical, dimension(:, :), pointer qs_linres_types::current_env_type::full_done => NULL()

Definition at line 104 of file qs_linres_types.F.

◆ nao

integer qs_linres_types::current_env_type::nao = HUGE(1)

Definition at line 105 of file qs_linres_types.F.

◆ nstates

integer, dimension(2) qs_linres_types::current_env_type::nstates = HUGE(1)

Definition at line 106 of file qs_linres_types.F.

◆ gauge

integer qs_linres_types::current_env_type::gauge = HUGE(1)

Definition at line 107 of file qs_linres_types.F.

◆ orb_center

integer qs_linres_types::current_env_type::orb_center = HUGE(1)

Definition at line 108 of file qs_linres_types.F.

◆ nbr_center

integer, dimension(2) qs_linres_types::current_env_type::nbr_center = HUGE(1)

Definition at line 109 of file qs_linres_types.F.

◆ list_cubes

integer, dimension(:), pointer qs_linres_types::current_env_type::list_cubes => NULL()

Definition at line 110 of file qs_linres_types.F.

◆ selected_states_on_atom_list

integer, dimension(:), pointer qs_linres_types::current_env_type::selected_states_on_atom_list => NULL()

Definition at line 111 of file qs_linres_types.F.

◆ statetrueindex

integer, dimension(:, :, :), pointer qs_linres_types::current_env_type::statetrueindex => NULL()

Definition at line 112 of file qs_linres_types.F.

◆ gauge_name

character(len=30) qs_linres_types::current_env_type::gauge_name = ""

Definition at line 113 of file qs_linres_types.F.

◆ orb_center_name

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

Definition at line 114 of file qs_linres_types.F.

◆ chi_tensor

real(dp), dimension(3, 3, 2) qs_linres_types::current_env_type::chi_tensor = 0.0_dp

Definition at line 115 of file qs_linres_types.F.

◆ chi_tensor_loc

real(dp), dimension(3, 3, 2) qs_linres_types::current_env_type::chi_tensor_loc = 0.0_dp

Definition at line 116 of file qs_linres_types.F.

◆ gauge_atom_radius

real(dp) qs_linres_types::current_env_type::gauge_atom_radius = 0.0_dp

Definition at line 117 of file qs_linres_types.F.

◆ selected_states_atom_radius

real(dp) qs_linres_types::current_env_type::selected_states_atom_radius = 0.0_dp

Definition at line 118 of file qs_linres_types.F.

◆ basisfun_center

real(dp), dimension(:, :), pointer qs_linres_types::current_env_type::basisfun_center => NULL()

Definition at line 119 of file qs_linres_types.F.

◆ center_list

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

Definition at line 120 of file qs_linres_types.F.

◆ centers_set

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

Definition at line 121 of file qs_linres_types.F.

◆ psi1_p

type(cp_fm_type), dimension(:, :), pointer qs_linres_types::current_env_type::psi1_p => NULL()

Definition at line 122 of file qs_linres_types.F.

◆ psi1_rxp

type(cp_fm_type), dimension(:, :), pointer qs_linres_types::current_env_type::psi1_rxp => NULL()

Definition at line 123 of file qs_linres_types.F.

◆ psi1_d

type(cp_fm_type), dimension(:, :), pointer qs_linres_types::current_env_type::psi1_d => NULL()

Definition at line 124 of file qs_linres_types.F.

◆ p_psi0

type(cp_fm_type), dimension(:, :), pointer qs_linres_types::current_env_type::p_psi0 => NULL()

Definition at line 125 of file qs_linres_types.F.

◆ rxp_psi0

type(cp_fm_type), dimension(:, :), pointer qs_linres_types::current_env_type::rxp_psi0 => NULL()

Definition at line 126 of file qs_linres_types.F.

◆ jrho1_atom_set

type(jrho_atom_type), dimension(:), pointer qs_linres_types::current_env_type::jrho1_atom_set => NULL()

Definition at line 127 of file qs_linres_types.F.

◆ jrho1_set

type(qs_rho_p_type), dimension(:), pointer qs_linres_types::current_env_type::jrho1_set => NULL()

Definition at line 128 of file qs_linres_types.F.

◆ rs_buf

type(realspace_grid_type), dimension(:), pointer qs_linres_types::current_env_type::rs_buf => NULL()

Definition at line 129 of file qs_linres_types.F.

◆ rs_gauge

type(realspace_grid_type), dimension(:, :), pointer qs_linres_types::current_env_type::rs_gauge => NULL()

Definition at line 130 of file qs_linres_types.F.

◆ psi0_order

type(cp_fm_type), dimension(:), pointer qs_linres_types::current_env_type::psi0_order => NULL()

Definition at line 131 of file qs_linres_types.F.

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

qs_linres_types.F

Data Fields