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QUIP_Core

Subsections

Copyright
Introduction
Program cp2k_filepot
- Purpose
- Uses
- Subroutine sum0
Program test_DFTB
- Purpose
- Uses
Program test_GreensFunc
- Purpose
- Uses
Program test_KP
- Purpose
- Uses
Program test_Matrix
- Purpose
- Uses
Program test_potential
- Purpose
- Uses
Program test_QC_QUIP_Wrapper
- Purpose
- Uses
Program test_RS_SparseMAtrix
- Purpose
- Uses
Program test_Matrix
- Purpose
- Uses
Program test_SE
- Purpose
- Uses
Program test_Self_Consistency
- Purpose
- Uses
Program test_TBModel
- Purpose
- Uses
Program test_TBMatrix
- Purpose
- Uses
Program test_TBModel
- Purpose
- Uses
Program test_TBModel
- Purpose
- Uses
Module AdjustablePotential_module
- Purpose
- Usage
- Uses
- Module variables
- Subroutine adjustable_potential_init
- Subroutine adjustable_potential_finalise
- Subroutine adjustable_potential_delete_saved_parameters
- Subroutine adjustable_potential_save_parameters
- Subroutine adjustable_potential_map_parameters
- Subroutine adjustable_potential_force
- Subroutine adjustable_potential_create_forcematrix
- Subroutine adjustable_potential_optimise
- Subroutine adjustable_potential_print_params
- Subroutine adjustable_potential_add_exclusion
- Subroutine adjustable_potential_delete_exclusion
- Function adjustable_potential_force_sparse
- Function adjustable_potential_force_error
- Function adjustable_potential_force_error_deriv
- Function is_excluded
Module ApproxFermi_module
- Purpose
- Usage
- Uses
- Type ApproxFermi
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Wipe
- Interface Print
- Subroutine calc_poles
- Subroutine calc_poles_from_T
- Subroutine calc_pole_values
- Function guess_n_poles
- Function approx_f_Fermi
- Function approx_f_Fermi_deriv
Module Ewald_module
- Purpose
- Usage
- Uses
- Module variables
- Subroutine add_madelung_matrix
- Subroutine add_dmadelung_matrix
- Subroutine add_dmadelung_matrix_dr
- Subroutine cross_3
- Subroutine assign_atom_pairs
- Function calc_volume
- Function det_3_by_3
- Function Hprime
Module FilePot_module
- Purpose
- Usage
- Uses
- Type FilePot_type
  - Elements
- Interface Initialise
- Interface Finalise
- Interface cutoff
- Interface Wipe
- Interface Print
- Interface calc
- Subroutine filepot_read_output
Module functions_module
- Purpose
- Usage
- Uses
- Subroutine FFFMT3_F90
- Subroutine FFFMT3C_F90
- Function f_Fermi
- Function f_Fermi_deriv
- Function erf
- Function erfc
- Function gammp_half
- Function gammq_half
- Function p_F0
- Function p_F0C
Module IP_module
- Purpose
- Usage
- Uses
- Module variables
- Type IP_type
  - Elements
- Interface Initialise
- Interface Finalise
- Interface cutoff
- Interface Print
- Interface Calc
- Interface setup_parallel
- Subroutine setup_parallel_groups
Module IPEwald_module
- Purpose
- Usage
- Uses
- Module variables
- Subroutine Ewald_calc
Module IPModel_ASAP_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_ASAP
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine asap_singlepoint_finalise
- Subroutine IPModel_ASAP_read_params_xml
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
Module IPModel_BOP_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_BOP
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_BOP_Calc_ptr
- Subroutine IPModel_BOP_read_params_xml
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
- Subroutine IPModel_BOP_compute_buffer
- Subroutine build_cluster
- Subroutine add_cells
- Subroutine supercell_minus_plus
- Function pos_j
Module IPModel_Brenner_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_Brenner
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine brenner_cutoff
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
- Subroutine IPModel_Brenner_read_params_xml
Module IPModel_Brenner_2002_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_Brenner_2002
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_Brenner_2002_read_params_xml
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
Module IPModel_Brenner_Screened_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_Brenner_Screened
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_Brenner_Screened_read_params_xml
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
Module IPModel_EAM_ErcolAd_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_EAM_ErcolAd
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
- Subroutine IPModel_EAM_ErcolAd_read_params_xml
- Function eam_spline_V
- Function eam_spline_rho
- Function eam_spline_F
- Function eam_spline_V_d
- Function eam_spline_rho_d
- Function eam_spline_F_d
Module IPModel_FB_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_FB
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
- Subroutine IPModel_FB_read_params_xml
Module IPModel_FS_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_FS
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
- Subroutine IPModel_FS_read_params_xml
- Function Vij
- Function dVij
- Function phi_ij
- Function dphi_ij
Module IPModel_GAP_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_GAP
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
- Subroutine IPModel_GAP_read_params_xml
Module IPModel_LJ_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_LJ
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
- Subroutine IPModel_LJ_read_params_xml
- Function IPModel_LJ_pairenergy
- Function IPModel_LJ_pairenergy_deriv
Module IPModel_SW_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_SW
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine df3_dr
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
- Subroutine IPModel_SW_read_params_xml
- Function f3
- Function f2
- Function df2_dr
Module IPModel_Si_MEAM_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_Si_MEAM
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
- Subroutine IPModel_Si_MEAM_read_params_xml
- Function calc_y
- Function calc_dy
Module IPModel_Template_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_Template
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_Template_read_params_xml
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
Module IPModel_Tersoff_module
- Purpose
- Usage
- Uses
- Module variables
- Type IPModel_Tersoff
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Calc
- Subroutine IPModel_startElement_handler
- Subroutine IPModel_endElement_handler
- Subroutine IPModel_Tersoff_read_params_xml
- Function f_C
- Function f_C_d
- Function g
- Function dg_dcos_theta
Module MPI_context_module
- Purpose
- Usage
- Uses
- Type MPI_context
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Split_context
- Interface free_context
- Interface bcast
- Interface min
- Interface max
- Interface sum
- Interface sum_in_place
- Interface collect
- Interface barrier
- Subroutine MPI_Print
Module matrix_module
- Purpose
- Usage
- Uses
- Type MatrixD
  - Elements
- Type MatrixZ
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Wipe
- Interface Zero
- Interface Print
- Interface add_block
- Interface diagonalise
- Interface TraceMult
- Interface partial_TraceMult
- Interface partial_TraceMult_spinor
- Interface Re_diag
- Interface diag_spinor
- Interface scaled_sum
- Interface scaled_accum
- Interface inverse
- Interface multDiag
- Interface multDiagRL
- Interface matrix_product_sub
- Interface add_identity
- Interface scale
- Interface transpose_sub
- Subroutine matrixany_initialise
Module MetaPotential_module
- Purpose
- Usage
- Uses
- Module variables
- Type MetaPotential
  - Elements
- Type metapotential_minimise
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface Cutoff
- Interface Calc
- Interface Minim
- Interface test_gradient
- Interface n_test_gradient
- Subroutine undo_travel
- Subroutine print_hook
- Subroutine both_func
- Subroutine prep_atoms_deform_grad
- Subroutine fix_atoms_deform_grad
- Subroutine unpack_pos_dg
- Subroutine pack_pos_dg
- Function dummy_energy_func
- Function energy_func
- Function gradient_func
- Function max_rij_change
Module Potential_module
- Purpose
- Usage
- Uses
- Type potential
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface cutoff
- Interface Calc
- Interface setup_parallel
- Subroutine Potential_Initialise_filename
Module QC_QUIP_Wrapper_module
- Purpose
- Usage
- Uses
- Module variables
- Subroutine MakeLine
- Subroutine QC_QUIP_initialise
- Subroutine QC_QUIP_calc
- Subroutine QC_QUIP_initialise_hybrid
- Subroutine QC_QUIP_calc_hybrid
- Subroutine setup_atoms
- Function matching_array_sizes
Module QUIP_Common_module
- Purpose
- Usage
- Uses
- Module variables
- Subroutine QUIP_FoX_get_value
- Function get_type
Module QUIP_internals_module
- Purpose
- Usage
- Uses
Module QUIP_module
- Purpose
- Usage
- Uses
Module RS_SparseMatrix_module
- Purpose
- Usage
- Uses
- Type RS_SparseMatrixL
  - Elements
- Type RS_SparseMatrixD
  - Elements
- Type RS_SparseMatrixZ
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Wipe
- Interface Zero
- Interface Print
- Interface Print_simple
- Interface copy
- Interface matrix_product_sub
- Interface add_block
- Interface partial_TraceMult
- Interface TraceMult
- Interface multDiagRL
- Interface check_sparse
- Interface get_dense_block
- Subroutine add_block_d
- Subroutine add_block_z
- Function uniq_minval
Module ScaLAPACK_module
- Purpose
- Usage
- Uses
- Module variables
- Type ScaLAPACK
  - Elements
- Type Matrix_ScaLAPACK_Info
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Wipe
- Interface Print
- Interface init_matrix_desc
- Interface coords_local_to_global
- Interface coords_global_to_local
- Interface diagonalise
- Interface inverse
- Interface add_identity
- Interface matrix_product_sub
- Interface matrix_product_vect_asdiagonal_sub
- Interface Re_diag
- Interface diag_spinor
- Subroutine calc_n_proc_rows_cols
Module TB_module
- Purpose
- Usage
- Uses
- Type TB_type
  - Elements
- Interface Initialise
- Interface Finalise
- Interface cutoff
- Interface Wipe
- Interface Print
- Interface Setup_atoms
- Interface solve_diag
- Interface calc
- Interface calc_diag
- Interface calc_GF
- Interface find_fermi_E
- Interface calc_E_fillings
- Interface calc_F_fillings
- Interface realloc_match_tbsys
- Subroutine TB_Initialise_filename
- Subroutine copy_atoms_fields
- Subroutine calc_local_atomic_energy_GF
- Subroutine calc_local_atomic_num_GF
- Subroutine calc_local_atomic_energy
- Subroutine calc_local_atomic_num
- Subroutine calc_local_orbital_num
- Subroutine calc_local_orbital_mom
- Subroutine calc_dn_dr_mat
- Subroutine calc_dgN_dr_vec
- Subroutine calc_dm_from_evecs
- Subroutine calc_fermi_factors
- Subroutine calc_fermi_derivs
- Subroutine calc_mod_fermi_factors
- Subroutine absorption
- Subroutine dipole_matrix
- Function calculate_forces_diag
- Function calculate_virial_diag
- Function calculate_forces_GF
- Function scf_f_correction_GF
- Function TB_evals
Module TBMatrix_module
- Purpose
- Usage
- Uses
- Type TBVector
  - Elements
- Type TBMatrix
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Wipe
- Interface Zero
- Interface Print
- Interface add_block
- Interface diagonalise
- Interface multDiag
- Interface multDiagRL
- Interface matrix_product_sub
- Interface operator(.DOT.)
- Interface partial_TraceMult
- Interface partial_TraceMult_spinor
- Interface TraceMult
- Interface Re_diag
- Interface diag_spinor
- Interface scaled_sum
- Interface scaled_accum
- Interface inverse
- Interface sum_in_place
- Interface accum_scaled_elem_product
- Interface sum_matrices
- Interface transpose_sub
Module TBModel_module
- Purpose
- Usage
- Uses
- Module variables
- Type TBModel
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface n_orbs_of_Z
- Interface n_orb_sets_of_Z
- Interface n_orbs_of_orb_set_of_Z
- Interface orb_type_of_orb_set_of_Z
- Interface n_elecs_of_Z
- Interface get_HS_blocks
- Interface get_dHS_masks
- Interface get_dHS_blocks
- Interface get_local_rep_E
- Interface get_local_rep_E_force
- Interface get_local_rep_E_virial
- Interface has_fermi_E
- Interface has_fermi_T
- Interface has_band_width
- Interface has_k_density
Module TBModel_Bowler_module
- Purpose
- Usage
- Uses
- Module variables
- Type TBModel_Bowler
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface n_orbs_of_Z
- Interface n_orb_sets_of_Z
- Interface n_orbs_of_orb_set_of_Z
- Interface orb_type_of_orb_set_of_Z
- Interface n_elecs_of_Z
- Interface get_HS_blocks
- Interface get_dHS_masks
- Interface get_dHS_blocks
- Interface get_local_rep_E
- Interface get_local_rep_E_force
- Interface get_local_rep_E_virial
- Interface calc_H_coeff
- Interface calc_H_coeff_deriv
- Subroutine TBM_startElement_handler
- Subroutine TBM_endElement_handler
- Subroutine TBModel_Bowler_read_params_xml
- Subroutine TBModel_Bowler_fix_tails
- Subroutine radial_functions
- Subroutine dradial_functions
- Function TBModel_Bowler_H_dist_func
- Function TBModel_Bowler_H_dist_func_deriv
- Function TBModel_Bowler_Vrep_dist_func
- Function TBModel_Bowler_Vrep_dist_func_deriv
- Function TBModel_Bowler_dist_scaling
- Function TBModel_Bowler_dist_scaling_deriv
- Function onsite_function
Module TBModel_DFTB_module
- Purpose
- Usage
- Uses
- Module variables
- Type TBModel_DFTB
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface n_orbs_of_Z
- Interface n_orb_sets_of_Z
- Interface n_orbs_of_orb_set_of_Z
- Interface orb_type_of_orb_set_of_Z
- Interface n_elecs_of_Z
- Interface get_HS_blocks
- Interface get_dHS_masks
- Interface get_dHS_blocks
- Interface get_local_rep_E
- Interface get_local_rep_E_force
- Interface get_local_rep_E_virial
- Subroutine TBM_characters_handler
- Subroutine TBM_startElement_handler
- Subroutine TBM_endElement_handler
- Subroutine TBModel_DFTB_read_params_xml
- Subroutine radial_functions
- Subroutine dradial_functions
Module TBModel_GSP_module
- Purpose
- Usage
- Uses
- Module variables
- Type TBModel_GSP
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface n_orbs_of_Z
- Interface n_orb_sets_of_Z
- Interface n_orbs_of_orb_set_of_Z
- Interface orb_type_of_orb_set_of_Z
- Interface n_elecs_of_Z
- Interface get_HS_blocks
- Interface get_dHS_masks
- Interface get_dHS_blocks
- Interface get_local_rep_E
- Interface get_local_rep_E_force
- Interface get_local_rep_E_virial
- Interface calc_H_coeff
- Interface calc_H_coeff_deriv
- Subroutine TBM_startElement_handler
- Subroutine TBM_endElement_handler
- Subroutine TBModel_GSP_read_params_xml
- Subroutine TBModel_GSP_fix_tails
- Subroutine radial_functions
- Subroutine dradial_functions
- Subroutine TBModel_GSP_calc_c_terms
- Subroutine TBModel_GSP_calc_c_terms_deriv
- Function TBModel_GSP_calc_O_coeff
- Function TBModel_GSP_calc_O_coeff_deriv
- Function TBModel_GSP_H_dist_func
- Function TBModel_GSP_H_dist_func_deriv
- Function TBModel_GSP_screening
- Function TBModel_GSP_screening_c
- Function TBModel_GSP_screening_c_deriv
- Function TBModel_GSP_screening_mu
- Function TBModel_GSP_screening_g
- Function TBModel_GSP_Vrep_dist_func
- Function TBModel_GSP_Vrep_dist_func_deriv
- Function TBModel_GSP_Vrep_env
- Function TBModel_GSP_Vrep_env_deriv_ij
- Function TBModel_GSP_Vrep_env_deriv_wk
- Function TBModel_GSP_Vrep_env_emb
- Function TBModel_GSP_Vrep_env_emb_term
- Function TBModel_GSP_Vrep_env_emb_term_deriv
- Function TBModel_GSP_Vrep_env_lambda
- Function TBModel_GSP_dist_scaling
- Function TBModel_GSP_dist_scaling_deriv
- Function onsite_function
Module TBModel_NRL_TB_module
- Purpose
- Usage
- Uses
- Module variables
- Type TBModel_NRL_TB
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Print
- Interface n_orbs_of_Z
- Interface n_orb_sets_of_Z
- Interface n_orbs_of_orb_set_of_Z
- Interface orb_type_of_orb_set_of_Z
- Interface n_elecs_of_Z
- Interface get_HS_blocks
- Interface get_dHS_masks
- Interface get_dHS_blocks
- Interface get_local_rep_E
- Interface get_local_rep_E_force
- Interface get_local_rep_E_virial
- Subroutine TBM_characters_handler
- Subroutine TBM_startElement_handler
- Subroutine TBM_endElement_handler
- Subroutine TBModel_NRL_TB_read_params_xml
- Subroutine TBModel_NRL_TB_change_units
- Subroutine radial_functions
- Subroutine dradial_functions
- Function calc_SK_coeff_H
- Function calc_SK_coeff_H_d
- Function calc_SK_coeff_S_zero_limit
- Function calc_SK_coeff_S_d_zero_limit
- Function calc_SK_poly
- Function calc_SK_poly_deriv
- Function calc_SK_poly_zero_limit
- Function calc_SK_poly_zero_limit_deriv
- Function onsite_function
- Function donsite_function
- Function onsite_poly
- Function donsite_poly
- Function cutoff_function
- Function cutoff_function_d
- Function cutoff_func_smooth
- Function cutoff_func_smooth_d
Module TBModel_NRL_TB_defs_module
- Purpose
- Usage
- Module variables
Module TBSystem_module
- 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
Module TB_Common_module
- Purpose
- Usage
- Uses
- Module variables
- Function angular_function
- Function spin_orbit_function
- Function dangular_function
Module TB_GreensFunctions_module
- Purpose
- Usage
- Uses
- Type GreensFunctions
  - Elements
- Interface Initialise
- Interface Finalise
- Interface Wipe
- Interface Print
- Interface Setup_system
- Interface init_mpi
- Interface end_mpi
- Interface calc_Gs
- Interface calc_dm_from_Gs
- Interface calc_mod_dm_from_Gs
- Interface Gsum_distrib_inplace
- Interface Gsum_distrib
- Subroutine calc_GWAG
- Function GreensFunctions_calc_chempot
Module TB_KPoints_module
- Purpose
- Usage
- Uses
- Module variables
- Type KPoints
  - Elements
- Interface Initialise
- Interface init_mpi
- Interface Finalise
- Interface end_mpi
- Interface Print
- Interface calc_phase
- Interface read_points_xml
- Interface min
- Interface max
- Interface ksum_dup
- Interface local_ksum
- Interface ksum_distrib
- Interface ksum_distrib_inplace
- Interface collect
- Subroutine KPoints_Initialise_filename
- Subroutine finish_initialise
- Subroutine KP_characters_handler
- Subroutine KP_startElement_handler
- Subroutine KP_endElement_handler
- Function reciprocal_lattice
Module tb_mixing_module
- Purpose
- Usage
- Uses
- Module variables
- Interface do_mix_broyden
- Interface do_mix_simple
- Subroutine do_ridders_residual
- Function realloc_hist_dep_stuff
- Function realloc_size_dep_stuff
Module cp2k_driver_module
- Purpose
- Usage
- Uses
- Module variables
- Type spline_pot
  - Elements
- Type param_dft_nml
  - Elements
- Type param_mm_forcefield_nml
  - Elements
- Type param_mm_ewald_nml
  - Elements
- Type param_qmmm_nml
  - Elements
- Type param_global_nml
  - Elements
- Type param_md_nml
  - Elements
- Type working_env
  - Elements
- Type param_cp2k
  - Elements
- Interface finalise
- Interface get_qm_list
- Subroutine param_initialise
- Subroutine create_centred_qmcore
- Subroutine print_qm_region
- Subroutine construct_buffer_origin
- Subroutine read_list_file
- Subroutine go_cp2k
- Subroutine construct_buffer_RADIUS
- Subroutine read_qmlist
- Subroutine check_neighbour_numbers
- Subroutine calc_topology
- Subroutine delete_metal_connects
- Subroutine delete_bond
- Subroutine write_cp2k_input_files
- Subroutine write_cp2k_pdb_file
- Subroutine write_cp2k_input_file
- Subroutine read_cp2k_forces
- Subroutine read_convert_back_pos
- Subroutine QUIP_combine_forces
- Subroutine energy_conversion
- Subroutine force_conversion
- Subroutine velocity_conversion
- Subroutine velocity_conversion_rev
- Function extend_qmlist
- Function get_property
- Function num_of_bonds
- Function check_qmlist_change
- Function spline_force
- Function real_feq2
- Function matrix_feq2
Module test_SE_mod
- Purpose
- Usage
- Uses
- Subroutine print_G_dev
- Subroutine print_local_e_dev
- Subroutine print_struct
- Subroutine make_dia_111_si
- Subroutine make_fcc_111_ag
- Subroutine make_sys_si
- Subroutine make_sys_ag
Miscellaneous Subroutines and Functions
- Subroutine MetaPotential_FM_initialise
- Subroutine MetaPotential_FM_finalise
- Subroutine MetaPotential_FM_print
- Subroutine MetaPotential_FM_calc
- Subroutine do_reference_bulk
- Subroutine do_minimise_mm
- Subroutine metapotential_local_e_mix_initialise
- Subroutine metapotential_local_e_mix_finalise
- Subroutine metapotential_local_e_mix_print
- Subroutine metapotential_local_e_mix_calc
- Subroutine calc_local_energy_mix
- Subroutine metapotential_ONIOM_initialise
- Subroutine metapotential_ONIOM_finalise
- Subroutine metapotential_ONIOM_print
- Subroutine metapotential_ONIOM_calc
- Subroutine calc_oniom
- Subroutine grad_test
- Subroutine test_local_e
- Subroutine test_grad
- Subroutine grad_test
- Subroutine grad_test
- Function MetaPotential_FM_cutoff
- Function metapotential_local_e_mix_cutoff
- Function metapotential_ONIOM_cutoff

gabor 2009-06-30