qs_tddfpt2_utils.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_tddfpt2_utils

Functions/Subroutines
subroutine, public	qs_tddfpt2_utils::tddfpt_init_mos (qs_env, gs_mos, iounit)
	Prepare MOs for TDDFPT Calculations. More...
subroutine, public	qs_tddfpt2_utils::tddfpt_init_ground_state_mos (gs_mos, mo_set, nlumo, blacs_env, cholesky_method, matrix_ks, matrix_s, mos_virt, evals_virt, qs_env)
	Generate all virtual molecular orbitals for a given spin by diagonalising the corresponding Kohn-Sham matrix. More...
subroutine, public	qs_tddfpt2_utils::tddfpt_release_ground_state_mos (gs_mos)
	Release molecular orbitals. More...
subroutine, public	qs_tddfpt2_utils::tddfpt_oecorr (qs_env, gs_mos, matrix_ks_oep)
	Callculate orbital corrected KS matrix for TDDFPT. More...
pure integer(kind=int_8) function, public	qs_tddfpt2_utils::tddfpt_total_number_of_states (gs_mos)
	Compute the number of possible singly excited states (occ -> virt) More...
subroutine, public	qs_tddfpt2_utils::tddfpt_guess_vectors (evects, evals, gs_mos, log_unit)
	Generate missed guess vectors. More...