Go to the source code of this file.
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subroutine, public | qs_tddfpt2_utils::tddfpt_init_mos (qs_env, gs_mos, iounit) |
| Prepare MOs for TDDFPT Calculations.
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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.
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subroutine, public | qs_tddfpt2_utils::tddfpt_release_ground_state_mos (gs_mos) |
| Release molecular orbitals.
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subroutine, public | qs_tddfpt2_utils::tddfpt_oecorr (qs_env, gs_mos, matrix_ks_oep) |
| Callculate orbital corrected KS matrix for TDDFPT.
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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)
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subroutine, public | qs_tddfpt2_utils::tddfpt_guess_vectors (evects, evals, gs_mos, log_unit) |
| Generate missed guess vectors.
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