tb_force_routine/ list of routines

• add_onsite_charge (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
    • calc_fermi_factors
  • CALLED BY:
    • do_scf_step
• add_onsite_charge_ksum (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
    • calc_fermi_factors_k_pt
  • CALLED BY:
    • do_scf_step_ksum
• allocate_nrl_tb_params (subroutine)
  • FILE: parameter_io.NRL_TB.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • read_potential_parms
• assign_atom_pairs (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • compute_gamma_matrix
    • set_madelung_matrix
• assign_k_pts (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys_ksum
• atomic_num_to_type (function)
  • FILE: tightbind_forces_misc.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_n
    • find_esys
    • find_esys_ksum
    • tb_cmplx_eigensystem_no_mats
    • tb_dmatrices_1at
    • tb_dmatrices_1at_block_sparse
    • tb_dmatrices_1at_sparse
    • tb_matrices
    • tb_matrices_block_sparse
    • tb_matrices_sparse
• calc_atom_of_orb (subroutine)
  • FILE: tightbind_forces_misc.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys
    • find_esys_ksum
    • tb_cmplx_eigensystem_no_mats
    • tb_dmatrices_1at
    • tb_dmatrices_1at_block_sparse
    • tb_dmatrices_1at_sparse
    • tb_matrices
    • tb_matrices_block_sparse
    • tb_matrices_sparse
• calc_dist_scaling (subroutine)
  • FILE: make_matrix_and_deriv.MS.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_mat_elems
    • calc_submats
• calc_dist_scaling_and_deriv (subroutine)
  • FILE: make_matrix_and_deriv.MS.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_mat_deriv_elems
    • calc_submat_derivs
• calc_energy_elec (function)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
    • calc_fermi_factors
    • find_fermi_e
    • reference_energy
  • CALLED BY:
    • do_scf_step
    • find_esys
• calc_energy_elec_ksum (function)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
    • calc_fermi_factors_k_pt
    • find_fermi_e_ksum
    • reference_energy
  • CALLED BY:
    • do_scf_step_ksum
    • find_esys_ksum
• calc_energy_other (subroutine)
  • FILE: calc_energy_other.generic.F
  • COMMENT:

  • CALLS:
    • repulsion_func
  • CALLED BY:
    • find_esys
    • find_esys_ksum
• calc_fermi_derivs (subroutine)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_mod_fermi_factors
• calc_fermi_derivs_k_pt (subroutine)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_mod_fermi_factors_k_pt
• calc_fermi_factors (subroutine)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
    • calc_one_fermi_factor
  • CALLED BY:
    • add_onsite_charge
    • calc_energy_elec
    • calc_mod_fermi_factors
    • calc_n_elec
    • find_esys
• calc_fermi_factors_k_pt (subroutine)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
    • calc_one_fermi_factor
  • CALLED BY:
    • add_onsite_charge_ksum
    • calc_energy_elec_ksum
    • calc_mod_fermi_factors_k_pt
    • calc_n_elec_ksum
    • find_esys_ksum
• calc_k_s_2_sq (subroutine)
  • FILE: make_matrix_and_deriv.MS.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_mat_elems
    • calc_submats
• calc_k_s_2_sq_and_deriv (subroutine)
  • FILE: make_matrix_and_deriv.MS.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_mat_deriv_elems
    • calc_submat_derivs
• calc_mat_deriv_elems (subroutine)
  • FILE: make_matrix_and_deriv.DFTB_cheb.private.F
  • COMMENT:

  • CALLS:
    • calc_dist_scaling_and_deriv
    • calc_k_s_2_sq_and_deriv
    • calc_rvd
    • calc_u_d_stuff
    • cutoff_func
    • cutoff_func_d
  • CALLED BY:
    • make_hd_1at
    • make_hd_1at_block_sparse
    • make_hd_1at_sparse
• calc_mat_elems (subroutine)
  • FILE: make_matrix_and_deriv.DFTB_cheb.private.F
  • COMMENT:

  • CALLS:
    • calc_dist_scaling
    • calc_k_s_2_sq
    • calc_rv
    • calc_u_stuff
    • cutoff_func
  • CALLED BY:
    • make_h
    • make_h_block_sparse
    • make_h_sparse
• calc_mod_fermi_factors (subroutine)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
    • calc_fermi_derivs
    • calc_fermi_factors
  • CALLED BY:
    • find_esys
• calc_mod_fermi_factors_k_pt (subroutine)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
    • calc_fermi_derivs_k_pt
    • calc_fermi_factors_k_pt
  • CALLED BY:
    • find_esys_ksum
• calc_n (function)
  • FILE: tightbind_forces_misc.F
  • COMMENT:

  • CALLS:
    • atomic_num_to_type
  • CALLED BY:
• calc_n_e (function)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_fermi_e
    • find_fermi_e_ksum
• calc_n_elec (subroutine)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
    • calc_fermi_factors
  • CALLED BY:
• calc_n_elec_ksum (subroutine)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
    • calc_fermi_factors_k_pt
  • CALLED BY:
• calc_nn_list (subroutine)
  • FILE: nn_list.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys
    • tb_dmatrices_1at
    • tb_dmatrices_1at_block_sparse
    • tb_dmatrices_1at_sparse
    • tb_matrices
    • tb_matrices_block_sparse
    • tb_matrices_sparse
• calc_nn_list_shift (subroutine)
  • FILE: nn_list.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys_ksum
    • tb_cmplx_eigensystem_no_mats
• calc_nrl_param_h (function)
  • FILE: make_matrix_and_deriv.NRL_TB.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_u_stuff
• calc_nrl_param_h_d (function)
  • FILE: make_matrix_and_deriv.NRL_TB.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_u_d_stuff
• calc_nrl_param_s (function)
  • FILE: make_matrix_and_deriv.NRL_TB.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_u_stuff
• calc_nrl_param_s_d (function)
  • FILE: make_matrix_and_deriv.NRL_TB.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_u_d_stuff
• calc_one_fermi_factor (function)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_fermi_factors
    • calc_fermi_factors_k_pt
• calc_onsite_e (subroutine)
  • FILE: make_matrix_and_deriv.DFTB_cheb.private.F
  • COMMENT:

  • CALLS:
    • cutoff_func
  • CALLED BY:
    • make_h
    • make_h_block_sparse
    • make_h_cmplx
    • make_h_sparse
• calc_onsite_e_d (subroutine)
  • FILE: make_matrix_and_deriv.NRL_TB.private.F
  • COMMENT:

  • CALLS:
    • cutoff_func
    • cutoff_func_d
  • CALLED BY:
    • make_hd_1at
    • make_hd_1at_block_sparse
    • make_hd_1at_sparse
    • make_hd_cmplx_1at
• calc_rv (function)
  • FILE: make_matrix_and_deriv_misc.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_mat_elems
• calc_rvd (function)
  • FILE: make_matrix_and_deriv_misc.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_mat_deriv_elems
• calc_submat_derivs (subroutine)
  • FILE: make_matrix_and_deriv_complex.DFTB_cheb.private.F
  • COMMENT:

  • CALLS:
    • calc_dist_scaling_and_deriv
    • calc_k_s_2_sq_and_deriv
    • calc_u_d_stuff
    • calc_vdmat
    • cutoff_func
    • cutoff_func_d
  • CALLED BY:
    • make_hd_cmplx_1at
• calc_submats (subroutine)
  • FILE: make_matrix_and_deriv_complex.DFTB_cheb.private.F
  • COMMENT:

  • CALLS:
    • calc_dist_scaling
    • calc_k_s_2_sq
    • calc_u_stuff
    • calc_vmat
    • cutoff_func
  • CALLED BY:
    • make_h_cmplx
• calc_u_d_stuff (subroutine)
  • FILE: make_matrix_and_deriv.DFTB_cheb.private.F
  • COMMENT:

  • CALLS:
    • calc_nrl_param_h_d
    • calc_nrl_param_s_d
    • cheb_series_and_deriv
    • sgn
  • CALLED BY:
    • calc_mat_deriv_elems
    • calc_submat_derivs
• calc_u_stuff (subroutine)
  • FILE: make_matrix_and_deriv.DFTB_cheb.private.F
  • COMMENT:

  • CALLS:
    • calc_nrl_param_h
    • calc_nrl_param_s
    • cheb_series
  • CALLED BY:
    • calc_mat_elems
    • calc_submats
• calc_vdmat (subroutine)
  • FILE: make_matrix_and_deriv_complex_misc.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_submat_derivs
• calc_vmat (subroutine)
  • FILE: make_matrix_and_deriv_complex_misc.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_submats
• calc_volume (function)
  • FILE: ewald_noam.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • set_dmadelung_matrix
    • set_dmadelung_matrix_dr
    • set_madelung_matrix
• change_dftb_units (subroutine)
  • FILE: parameter_io.DFTB_cheb.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • read_potential_parms
• change_nrl_tb_units (subroutine)
  • FILE: parameter_io.NRL_TB.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • read_potential_parms
• cheb_series (function)
  • FILE: cheb_series.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_u_stuff
• cheb_series_and_deriv (function)
  • FILE: cheb_series.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_u_d_stuff
• cheb_series_deriv (function)
  • FILE: cheb_series.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• check_matrix (subroutine)
  • FILE: print_matrix.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • tb_matrices
• check_matrix_complex (subroutine)
  • FILE: print_matrix.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• compute_dgamma_matrix (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
    • dgaussian_s
    • set_dmadelung_matrix
  • CALLED BY:
    • self_cons_dforces_dvirial
• compute_dgamma_matrix_dr (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
    • dgaussian_s
    • set_dmadelung_matrix_dr
  • CALLED BY:
    • self_cons_dforces_dvirial
• compute_gamma_matrix (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
    • assign_atom_pairs
    • gaussian_s
    • set_madelung_matrix
  • CALLED BY:
    • find_esys
    • find_esys_ksum
• cross_3 (subroutine)
  • FILE: ewald_noam.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • set_dmadelung_matrix
    • set_dmadelung_matrix_dr
    • set_madelung_matrix
• cutoff_func (function)
  • FILE: make_matrix_and_deriv.NRL_TB.private.F
  • COMMENT:

  • CALLS:
    • cutoff_func_smooth
  • CALLED BY:
    • calc_mat_deriv_elems
    • calc_mat_elems
    • calc_onsite_e
    • calc_onsite_e_d
    • calc_submat_derivs
    • calc_submats
• cutoff_func_d (function)
  • FILE: make_matrix_and_deriv.NRL_TB.private.F
  • COMMENT:

  • CALLS:
    • cutoff_func_smooth_and_d
  • CALLED BY:
    • calc_mat_deriv_elems
    • calc_onsite_e_d
    • calc_submat_derivs
• cutoff_func_smooth (function)
  • FILE: make_matrix_and_deriv.NRL_TB.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • cutoff_func
• cutoff_func_smooth_and_d (function)
  • FILE: make_matrix_and_deriv.NRL_TB.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • cutoff_func_d
• det_3_by_3 (function)
  • FILE: ewald_noam.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• df0 (function)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • dgaussian_s
• dftb_s (function)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• dgaussian_s (function)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
    • df0
  • CALLED BY:
    • compute_dgamma_matrix
    • compute_dgamma_matrix_dr
• do_dsyev (function)
  • FILE: solve_mat_LAPACK.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• do_dsygv (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• do_dsygv_evals (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• do_dsygv_evals_erase_hs (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• do_mix (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
    • inverse
  • CALLED BY:
    • do_scf_step
    • do_scf_step_ksum
• do_scf_step (function)
  • FILE: tightbind_forces.F
  • COMMENT:

  • CALLS:
    • add_onsite_charge
    • calc_energy_elec
    • do_mix
    • find_fermi_e
    • make_h
    • print_matrix
    • self_cons_denergy
    • shift_h
    • solve_mat
    • solve_mat_evals
    • subtract_nuclear_charge
  • CALLED BY:
• do_scf_step_ksum (function)
  • FILE: tightbind_forces_complex.F
  • COMMENT:

  • CALLS:
    • add_onsite_charge_ksum
    • calc_energy_elec_ksum
    • do_mix
    • find_fermi_e_ksum
    • make_h_cmplx
    • print_matrix_complex
    • self_cons_denergy
    • shift_mult_zh
    • solve_mult_mat_complex
    • solve_mult_mat_evals_complex
    • subtract_nuclear_charge
  • CALLED BY:
• do_zhegv (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • solve_mult_mat_complex
• do_zhegv_evals (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • solve_mult_mat_evals_complex
• erf (function)
  • FILE: erfc_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• erfc (function)
  • FILE: erfc_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • set_dmadelung_matrix
    • set_madelung_matrix
• f0 (function)
  • FILE: erfc_mod.F
  • COMMENT:

  • CALLS:
    • fffmt3_f90
  • CALLED BY:
    • gaussian_s
• f0c (function)
  • FILE: erfc_mod.F
  • COMMENT:

  • CALLS:
    • fffmt3c_f90
  • CALLED BY:
• f_elec_1at (subroutine)
  • FILE: calc_forces_elec.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys
• f_elec_cmplx_ksum_1at (subroutine)
  • FILE: calc_forces_elec_complex.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys_ksum
• f_v_other (subroutine)
  • FILE: calc_forces_other.generic.F
  • COMMENT:

  • CALLS:
    • repulsion_func_deriv
  • CALLED BY:
    • find_esys
    • find_esys_ksum
• fffmt3_f90 (subroutine)
  • FILE: erfc_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • f0
• fffmt3c_f90 (subroutine)
  • FILE: erfc_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • f0c
• find_esys (function)
  • FILE: tightbind_forces.F
  • COMMENT:

  • CALLS:
    • atomic_num_to_type
    • calc_atom_of_orb
    • calc_energy_elec
    • calc_energy_other
    • calc_fermi_factors
    • calc_mod_fermi_factors
    • calc_nn_list
    • compute_gamma_matrix
    • f_elec_1at
    • f_v_other
    • make_hd_1at
    • onsite_f_elec_1at
    • onsite_v_elec_1at
    • print_matrix_d
    • self_cons_denergy
    • self_cons_dforces_dvirial
    • shift_hd
    • v_elec_1at
  • CALLED BY:
• find_esys_ksum (function)
  • FILE: tightbind_forces_complex.F
  • COMMENT:

  • CALLS:
    • assign_k_pts
    • atomic_num_to_type
    • calc_atom_of_orb
    • calc_energy_elec_ksum
    • calc_energy_other
    • calc_fermi_factors_k_pt
    • calc_mod_fermi_factors_k_pt
    • calc_nn_list_shift
    • compute_gamma_matrix
    • f_elec_cmplx_ksum_1at
    • f_v_other
    • find_esys_ksum
    • make_hd_cmplx_1at
    • onsite_f_elec_cmplx_ksum_1at
    • onsite_v_elec_cmplx_ksum_1at
    • print_matrix_complex_d
    • self_cons_denergy
    • self_cons_dforces_dvirial
    • set_n_k_blocksize
    • shift_mult_zhd
    • v_elec_cmplx_ksum_1at
  • CALLED BY:
    • find_esys_ksum
• find_fermi_e (function)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
    • calc_n_e
  • CALLED BY:
    • calc_energy_elec
    • do_scf_step
• find_fermi_e_ksum (function)
  • FILE: calc_energy_elec.generic.F
  • COMMENT:

  • CALLS:
    • calc_n_e
  • CALLED BY:
    • calc_energy_elec_ksum
    • do_scf_step_ksum
• gammp_half (function)
  • FILE: erfc_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• gammq_half (function)
  • FILE: erfc_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• gaussian_s (function)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
    • f0
  • CALLED BY:
    • compute_gamma_matrix
• global_kpt_max_dp (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_kpt_min_dp (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_kpt_or_l (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_kpt_sum_dp (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_kpt_sum_dp_1 (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_kpt_sum_dp_2 (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_kpt_sum_dp_3 (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_kpt_sum_i (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_share_c_1 (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_share_dp (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_share_i (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• global_share_l (subroutine)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• hprime (function)
  • FILE: ewald_noam.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • set_dmadelung_matrix_dr
• init_parallel_tb (function)
  • FILE: parallel_dense_tb_utils_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • init_tb
• init_sc (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • init_tb
• init_tb (function)
  • FILE: tightbind_forces.F
  • COMMENT:

  • CALLS:
    • init_parallel_tb
    • init_sc
    • read_potential_parms
  • CALLED BY:
• inverse (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • do_mix
• make_h (function)
  • FILE: make_matrix_and_deriv.DFTB_cheb.F
  • COMMENT:

  • CALLS:
    • calc_mat_elems
    • calc_onsite_e
  • CALLED BY:
    • do_scf_step
    • tb_matrices
• make_h_block_sparse (function)
  • FILE: make_matrix_and_deriv.NRL_TB.F
  • COMMENT:

  • CALLS:
    • calc_mat_elems
    • calc_onsite_e
  • CALLED BY:
    • tb_matrices_block_sparse
• make_h_cmplx (function)
  • FILE: make_matrix_and_deriv_complex.DFTB_cheb.F
  • COMMENT:

  • CALLS:
    • calc_onsite_e
    • calc_submats
  • CALLED BY:
    • do_scf_step_ksum
    • tb_cmplx_eigensystem_no_mats
• make_h_sparse (function)
  • FILE: make_matrix_and_deriv.MS.F
  • COMMENT:

  • CALLS:
    • calc_mat_elems
    • calc_onsite_e
  • CALLED BY:
    • tb_matrices_sparse
• make_hd_1at (function)
  • FILE: make_matrix_and_deriv.DFTB_cheb.F
  • COMMENT:

  • CALLS:
    • calc_mat_deriv_elems
    • calc_onsite_e_d
  • CALLED BY:
    • find_esys
    • tb_dmatrices_1at
• make_hd_1at_block_sparse (function)
  • FILE: make_matrix_and_deriv.NRL_TB.F
  • COMMENT:

  • CALLS:
    • calc_mat_deriv_elems
    • calc_onsite_e_d
  • CALLED BY:
    • tb_dmatrices_1at_block_sparse
• make_hd_1at_sparse (function)
  • FILE: make_matrix_and_deriv.MS.F
  • COMMENT:

  • CALLS:
    • calc_mat_deriv_elems
    • calc_onsite_e_d
  • CALLED BY:
    • tb_dmatrices_1at_sparse
• make_hd_cmplx_1at (function)
  • FILE: make_matrix_and_deriv_complex.DFTB_cheb.F
  • COMMENT:

  • CALLS:
    • calc_onsite_e_d
    • calc_submat_derivs
  • CALLED BY:
    • find_esys_ksum
• max_tb_range (function)
  • FILE: tightbind_forces.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• mp_s (function)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• onsite_f_elec_1at (subroutine)
  • FILE: calc_forces_elec.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys
• onsite_f_elec_cmplx_ksum_1at (subroutine)
  • FILE: calc_forces_elec_complex.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys_ksum
• onsite_v_elec_1at (subroutine)
  • FILE: calc_forces_elec.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys
• onsite_v_elec_cmplx_ksum_1at (subroutine)
  • FILE: calc_forces_elec_complex.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys_ksum
• pm (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• print_matrix (subroutine)
  • FILE: print_matrix.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • do_scf_step
    • tb_matrices
• print_matrix_complex (subroutine)
  • FILE: print_matrix.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • do_scf_step_ksum
    • tb_cmplx_eigensystem_no_mats
• print_matrix_complex_d (subroutine)
  • FILE: print_matrix.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys_ksum
• print_matrix_d (subroutine)
  • FILE: print_matrix.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys
• print_nn_list (subroutine)
  • FILE: nn_list.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• print_nn_list_shift (subroutine)
  • FILE: nn_list.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• print_submatrix (subroutine)
  • FILE: print_matrix.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• print_vector (subroutine)
  • FILE: print_matrix.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• print_vector_complex (subroutine)
  • FILE: print_matrix.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• read_coeffs (subroutine)
  • FILE: parameter_io.DFTB_cheb.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • read_potential_parms
• read_interaction (subroutine)
  • FILE: parameter_io.NRL_TB.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • read_potential_parms
• read_potential_parms (function)
  • FILE: parameter_io.DFTB_cheb.F
  • COMMENT:

  • CALLS:
    • allocate_nrl_tb_params
    • change_dftb_units
    • change_nrl_tb_units
    • read_coeffs
    • read_interaction
    • recalc_not_s
    • write_potential_parms
  • CALLED BY:
    • init_tb
• recalc_not_s (subroutine)
  • FILE: parameter_io.MS.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • read_potential_parms
• reference_energy (function)
  • FILE: calc_energy_elec.DFTB_cheb.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_energy_elec
    • calc_energy_elec_ksum
• repulsion_func (function)
  • FILE: calc_energy_other.DFTB_cheb.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_energy_other
• repulsion_func_deriv (function)
  • FILE: calc_energy_other.DFTB_cheb.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • f_v_other
• self_cons_denergy (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
    • subtract_nuclear_charge
  • CALLED BY:
    • do_scf_step
    • do_scf_step_ksum
    • find_esys
    • find_esys_ksum
• self_cons_dforces_dvirial (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
    • compute_dgamma_matrix
    • compute_dgamma_matrix_dr
  • CALLED BY:
    • find_esys
    • find_esys_ksum
• set_dmadelung_matrix (subroutine)
  • FILE: ewald_noam.F
  • COMMENT:

  • CALLS:
    • calc_volume
    • cross_3
    • erfc
  • CALLED BY:
    • compute_dgamma_matrix
• set_dmadelung_matrix_dr (subroutine)
  • FILE: ewald_noam.F
  • COMMENT:

  • CALLS:
    • calc_volume
    • cross_3
    • hprime
  • CALLED BY:
    • compute_dgamma_matrix_dr
• set_madelung_matrix (subroutine)
  • FILE: ewald_noam.F
  • COMMENT:

  • CALLS:
    • assign_atom_pairs
    • calc_volume
    • cross_3
    • erfc
  • CALLED BY:
    • compute_gamma_matrix
• set_n_k_blocksize (subroutine)
  • FILE: tightbind_forces_misc.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys_ksum
• sgn (function)
  • FILE: make_matrix_and_deriv.NRL_TB.private.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • calc_u_d_stuff
• shift_h (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • do_scf_step
• shift_hd (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys
• shift_mult_zh (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • do_scf_step_ksum
• shift_mult_zhd (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys_ksum
• solve_mat (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • do_scf_step
• solve_mat_complex (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • tb_cmplx_eigensystem_no_mats
• solve_mat_evals (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • do_scf_step
• solve_mat_evals_complex (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• solve_mat_evals_erase_hs (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• solve_mult_mat_complex (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
    • do_zhegv
  • CALLED BY:
    • do_scf_step_ksum
• solve_mult_mat_evals_complex (function)
  • FILE: solve_mat_ESSL.F
  • COMMENT:

  • CALLS:
    • do_zhegv_evals
  • CALLED BY:
    • do_scf_step_ksum
• solve_orth_mat (function)
  • FILE: solve_mat_LAPACK.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• subtract_nuclear_charge (subroutine)
  • FILE: self_consistency_mod.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • do_scf_step
    • do_scf_step_ksum
    • self_cons_denergy
• tb_cmplx_eigensystem_no_mats (function)
  • FILE: tightbind_forces_complex.F
  • COMMENT:

  • CALLS:
    • atomic_num_to_type
    • calc_atom_of_orb
    • calc_nn_list_shift
    • make_h_cmplx
    • print_matrix_complex
    • solve_mat_complex
  • CALLED BY:
• tb_dmatrices_1at (function)
  • FILE: tightbind_matrices.F
  • COMMENT:

  • CALLS:
    • atomic_num_to_type
    • calc_atom_of_orb
    • calc_nn_list
    • make_hd_1at
  • CALLED BY:
• tb_dmatrices_1at_block_sparse (function)
  • FILE: tightbind_matrices.F
  • COMMENT:

  • CALLS:
    • atomic_num_to_type
    • calc_atom_of_orb
    • calc_nn_list
    • make_hd_1at_block_sparse
  • CALLED BY:
• tb_dmatrices_1at_sparse (function)
  • FILE: tightbind_matrices.F
  • COMMENT:

  • CALLS:
    • atomic_num_to_type
    • calc_atom_of_orb
    • calc_nn_list
    • make_hd_1at_sparse
  • CALLED BY:
• tb_e (function)
  • FILE: tightbind_forces.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• tb_e_f_v (function)
  • FILE: tightbind_forces.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• tb_ksum_e (function)
  • FILE: tightbind_forces_complex.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• tb_ksum_e_f_v (function)
  • FILE: tightbind_forces_complex.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
• tb_matrices (function)
  • FILE: tightbind_matrices.F
  • COMMENT:

  • CALLS:
    • atomic_num_to_type
    • calc_atom_of_orb
    • calc_nn_list
    • check_matrix
    • make_h
    • print_matrix
  • CALLED BY:
• tb_matrices_block_sparse (function)
  • FILE: tightbind_matrices.F
  • COMMENT:

  • CALLS:
    • atomic_num_to_type
    • calc_atom_of_orb
    • calc_nn_list
    • make_h_block_sparse
  • CALLED BY:
• tb_matrices_sparse (function)
  • FILE: tightbind_matrices.F
  • COMMENT:

  • CALLS:
    • atomic_num_to_type
    • calc_atom_of_orb
    • calc_nn_list
    • make_h_sparse
  • CALLED BY:
• v_elec_1at (subroutine)
  • FILE: calc_forces_elec.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys
• v_elec_cmplx_ksum_1at (subroutine)
  • FILE: calc_forces_elec_complex.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • find_esys_ksum
• write_potential_parms (subroutine)
  • FILE: parameter_io.DFTB_cheb.F
  • COMMENT:

  • CALLS:
  • CALLED BY:
    • read_potential_parms