Next:
Purpose
Up:
QUIP_Core
Previous:
Module variables
Contents
Index
Module
TBSystem_module
in file TBSystem.f95
Subsections
Purpose
Usage
Uses
Module variables
Type
Self_Consistency_Term
Elements
Type
Self_Consistency
Elements
Type
TB_Dipole_Model
Elements
Type
TB_Spin_Orbit_Coupling
Elements
Type
TBSystem
Elements
Interface
Initialise
Interface
Setup_atoms
Interface
Setup_deriv_matrices
Interface
Setup_system
Interface
Finalise
Interface
Print
Interface
Wipe
Interface
read_params_xml
Interface
fill_matrices
Interface
fill_these_matrices
Interface
fill_dmatrices
Interface
fill_sc_matrices
Interface
fill_sc_dmatrices
Interface
atom_orbital_sum
Interface
manifold_orbital_sum
Interface
atom_orbital_spread
Interface
atom_orbital_spread_mat
Interface
ksum_atom_orbital_sum_mat
Interface
atom_orbital_sum_mat
Interface
set_type
Interface
calc_orb_local_pot
Interface
update_orb_local_pot
Interface
n_elec
Interface
scf_get_atomic_n_mom
Interface
scf_get_global_N
Interface
scf_set_atomic_n_mom
Interface
scf_set_global_N
Subroutine
check_dipole_model_consistency
Subroutine
check_spin_orbit_coupling_consistency
Subroutine
initialise_tbsystem_k_dep_stuff
Subroutine
add_exch_field_local_pot
Subroutine
TBSystem_ksum_mat_d
Subroutine
SC_endElement_handler
Subroutine
SC_startElement_handler
Subroutine
DM_endElement_handler
Subroutine
DM_startElement_handler
Subroutine
SO_endElement_handler
Subroutine
SO_startElement_handler
Subroutine
realloc_dgamma_dr
Subroutine
get_vecs
Subroutine
set_vec
Subroutine
add_term_dSCFE_dn
Subroutine
add_term_dSCFE_dm
Subroutine
add_term_d2SCFE_dgNdn
Subroutine
add_term_d2SCFE_dn2_times_vec
Subroutine
calc_gamma_dftb
Subroutine
calc_dgamma_dr_dftb
Subroutine
calc_gamma_nrl_tb
Subroutine
calc_dgamma_dr_nrl_tb
Subroutine
local_scf_e_correction
Subroutine
add_term_local_scf_e_correction
Subroutine
add_term_dscf_e_correction_dgN
Subroutine
add_term_dscf_e_correction_dn
Subroutine
realloc_datomic_local_pot_dr
Subroutine
get_dipole_block
Subroutine
init_transform
Subroutine
realloc_dipole_model
Subroutine
realloc_spin_orbit_coupling
Subroutine
get_SO_block
Function
dftb_s
Function
dftb_s_deriv
Function
nrl_tb_s_deriv
Function
nrl_tb_s
Function
F0
Function
dF0
Function
scf_f_correction
Function
add_term_scf_f_correction
Function
scf_virial_correction
Function
add_term_scf_virial_correction
Function
scf_e_correction
gabor 2009-06-30
