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subroutine, public | qs_tddfpt2_eigensolver::tddfpt_orthogonalize_psi1_psi0 (evects, S_C0_C0T) |
| Make TDDFPT trial vectors orthogonal to all occupied molecular orbitals. More...
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subroutine, public | qs_tddfpt2_eigensolver::tddfpt_orthonormalize_psi1_psi1 (evects, nvects_new, S_evects, matrix_s) |
| Make new TDDFPT trial vectors orthonormal to all previous trial vectors. More...
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real(kind=dp) function, public | qs_tddfpt2_eigensolver::tddfpt_davidson_solver (evects, evals, S_evects, gs_mos, tddfpt_control, matrix_ks, qs_env, kernel_env, sub_env, logger, iter_unit, energy_unit, tddfpt_print_section, work_matrices) |
| Perform Davidson iterations. More...
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