tb_force_routine/
list of files
calc_energy_elec.DFTB_cheb.F
reference_energy
calc_energy_elec.generic.F
calc_energy_elec
calc_energy_elec_ksum
calc_fermi_derivs
calc_fermi_derivs_k_pt
calc_fermi_factors
calc_fermi_factors_k_pt
calc_mod_fermi_factors
calc_mod_fermi_factors_k_pt
calc_n_e
calc_n_elec
calc_n_elec_ksum
calc_one_fermi_factor
find_fermi_e
find_fermi_e_ksum
calc_energy_other.DFTB_cheb.F
repulsion_func
repulsion_func_deriv
calc_energy_other.generic.F
calc_energy_other
calc_forces_elec.F
f_elec_1at
onsite_f_elec_1at
onsite_v_elec_1at
v_elec_1at
calc_forces_elec_complex.F
f_elec_cmplx_ksum_1at
onsite_f_elec_cmplx_ksum_1at
onsite_v_elec_cmplx_ksum_1at
v_elec_cmplx_ksum_1at
calc_forces_other.generic.F
f_v_other
cheb_series.F
cheb_series
cheb_series_and_deriv
cheb_series_deriv
erfc_mod.F
erf
erfc
f0
f0c
fffmt3_f90
fffmt3c_f90
gammp_half
gammq_half
ewald_noam.F
calc_volume
cross_3
det_3_by_3
hprime
set_dmadelung_matrix
set_dmadelung_matrix_dr
set_madelung_matrix
make_matrix_and_deriv.DFTB_cheb.F
make_h
make_hd_1at
make_matrix_and_deriv.DFTB_cheb.private.F
calc_mat_deriv_elems
calc_mat_elems
calc_onsite_e
calc_u_d_stuff
calc_u_stuff
make_matrix_and_deriv.MS.F
make_h_sparse
make_hd_1at_sparse
make_matrix_and_deriv.MS.private.F
calc_dist_scaling
calc_dist_scaling_and_deriv
calc_k_s_2_sq
calc_k_s_2_sq_and_deriv
make_matrix_and_deriv.NRL_TB.F
make_h_block_sparse
make_hd_1at_block_sparse
make_matrix_and_deriv.NRL_TB.private.F
calc_nrl_param_h
calc_nrl_param_h_d
calc_nrl_param_s
calc_nrl_param_s_d
calc_onsite_e_d
cutoff_func
cutoff_func_d
cutoff_func_smooth
cutoff_func_smooth_and_d
sgn
make_matrix_and_deriv_complex.DFTB_cheb.F
make_h_cmplx
make_hd_cmplx_1at
make_matrix_and_deriv_complex.DFTB_cheb.private.F
calc_submat_derivs
calc_submats
make_matrix_and_deriv_complex_misc.F
calc_vdmat
calc_vmat
make_matrix_and_deriv_misc.F
calc_rv
calc_rvd
nn_list.F
calc_nn_list
calc_nn_list_shift
print_nn_list
print_nn_list_shift
parallel_dense_tb_utils_mod.F
assign_atom_pairs
assign_k_pts
global_kpt_max_dp
global_kpt_min_dp
global_kpt_or_l
global_kpt_sum_dp
global_kpt_sum_dp_1
global_kpt_sum_dp_2
global_kpt_sum_dp_3
global_kpt_sum_i
global_share_c_1
global_share_dp
global_share_i
global_share_l
init_parallel_tb
parameter_io.DFTB_cheb.F
read_potential_parms
write_potential_parms
parameter_io.DFTB_cheb.private.F
change_dftb_units
read_coeffs
parameter_io.MS.private.F
recalc_not_s
parameter_io.NRL_TB.private.F
allocate_nrl_tb_params
change_nrl_tb_units
read_interaction
print_matrix.F
check_matrix
check_matrix_complex
print_matrix
print_matrix_complex
print_matrix_complex_d
print_matrix_d
print_submatrix
print_vector
print_vector_complex
self_consistency_mod.F
add_onsite_charge
add_onsite_charge_ksum
compute_dgamma_matrix
compute_dgamma_matrix_dr
compute_gamma_matrix
df0
dftb_s
dgaussian_s
do_mix
gaussian_s
init_sc
inverse
mp_s
pm
self_cons_denergy
self_cons_dforces_dvirial
shift_h
shift_hd
shift_mult_zh
shift_mult_zhd
subtract_nuclear_charge
solve_mat_ESSL.F
do_dsygv
do_dsygv_evals
do_dsygv_evals_erase_hs
do_zhegv
do_zhegv_evals
solve_mat
solve_mat_complex
solve_mat_evals
solve_mat_evals_complex
solve_mat_evals_erase_hs
solve_mult_mat_complex
solve_mult_mat_evals_complex
solve_mat_LAPACK.F
do_dsyev
solve_orth_mat
tightbind_forces.F
do_scf_step
find_esys
init_tb
max_tb_range
tb_e
tb_e_f_v
tightbind_forces_complex.F
do_scf_step_ksum
find_esys_ksum
tb_cmplx_eigensystem_no_mats
tb_ksum_e
tb_ksum_e_f_v
tightbind_forces_misc.F
atomic_num_to_type
calc_atom_of_orb
calc_n
set_n_k_blocksize
tightbind_matrices.F
tb_dmatrices_1at
tb_dmatrices_1at_block_sparse
tb_dmatrices_1at_sparse
tb_matrices
tb_matrices_block_sparse
tb_matrices_sparse