(git:58e3e09)
response_solver.F File Reference

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Modules

module  response_solver
 Calculate the CPKS equation and the resulting forces.
 

Functions/Subroutines

subroutine, public response_solver::response_calculation (qs_env, ec_env)
 Initializes solver of linear response equation for energy correction. More...
 
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...
 
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...
 
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...
 
subroutine, public response_solver::response_force_xtb (qs_env, p_env, matrix_hz, ex_env, debug)
 ... More...