Go to the source code of this file.
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module | response_solver |
| Calculate the CPKS equation and the resulting forces.
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subroutine, public | response_solver::response_calculation (qs_env, ec_env) |
| Initializes solver of linear response equation for energy correction. More...
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subroutine, public | response_solver::response_equation_new (qs_env, p_env, cpmos, iounit) |
| Initializes vectors for MO-coefficient based linear response solver and calculates response density, and energy-weighted response density matrix. More...
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subroutine, public | response_solver::response_equation (qs_env, p_env, cpmos, iounit, lr_section) |
| Initializes vectors for MO-coefficient based linear response solver and calculates response density, and energy-weighted response density matrix. More...
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subroutine, public | response_solver::response_force (qs_env, vh_rspace, vxc_rspace, vtau_rspace, vadmm_rspace, matrix_hz, matrix_pz, matrix_pz_admm, matrix_wz, zehartree, zexc, zexc_aux_fit, rhopz_r, p_env, ex_env, debug) |
| ... More...
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subroutine, public | response_solver::response_force_xtb (qs_env, p_env, matrix_hz, ex_env, debug) |
| ... More...
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