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| subroutine, public | fde_methods::fde_v_es (qs_env, v_es) |
| | Build the electrostatic potential of a QS calculation.
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| subroutine, public | fde_methods::fde_get_env_density (qs_env, rho) |
| | Copy the electron density from a QS calculation into a new grid.
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| subroutine, public | fde_methods::fde_build_v_emb (qs_env, rho, v_emb, e_xc_na, e_kin_na) |
| | Build the embedding potential and evaluate nonadditive terms of a QS calculation.
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| subroutine, public | fde_methods::fde_spawn (fde_control, input_file, para_env) |
| | Spawns the subsystem solver. Only the source rank launches the process; the other ranks wait for it on the broadcasts below.
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| subroutine, public | fde_methods::fde_write_pw (pw, filename, write_value) |
| | Write grid points to disk in the Molcas format, optionally with weights and values. write_value=.TRUE.: x y z weight value write_value=.FALSE.: x y z.
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| subroutine, public | fde_methods::fde_read_pw (pw, filename) |
| | Read the density in x y z weight value format.
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| subroutine, public | fde_methods::fde_read_results (filename, para_env, e_sub, e_emb, e_nuc, n_e, n_a, z_a, r_a) |
| | Read scalar results returned by the subsystem solver, one value per line, in this order: E_sub : embedded subsystem total energy E_emb : embedding energy E_nuc : nuclear repulsion energy n_e : number of active-subsystem electrons n_a : number of nuclei of subsystem A Followed by n_a lines of Z_I x_I y_I z_I (charge and coordinates in the CP2K frame).
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1.15.0