(git:0de0cc2)
qs_initial_guess.F File Reference

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Modules

module  qs_initial_guess
 Routines to somehow generate an initial guess.
 

Functions/Subroutines

subroutine, public qs_initial_guess::calculate_first_density_matrix (scf_env, qs_env)
 can use a variety of methods to come up with an initial density matrix and optionally an initial wavefunction More...
 
subroutine, public qs_initial_guess::calculate_atomic_fock_matrix (matrix_f, atomic_kind_set, qs_kind_set, ounit)
 returns a block diagonal fock matrix. More...
 
subroutine, public qs_initial_guess::calculate_mopac_dm (pmat, matrix_s, has_unit_metric, dft_control, particle_set, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, para_env)
 returns a block diagonal density matrix. Blocks correspond to the mopac initial guess. More...