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(git:f2099e5)
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(git:f2099e5)
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Functions/Subroutines | |
| subroutine, public | fde_v_es (qs_env, v_es) |
| Build the electrostatic potential of a QS calculation. | |
| subroutine, public | fde_get_env_density (qs_env, rho) |
| Copy the electron density from a QS calculation into a new grid. | |
| subroutine, public | 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. | |
| subroutine, public | 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. | |
| subroutine, public | 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. | |
| subroutine, public | fde_read_pw (pw, filename) |
| Read the density in x y z weight value format. | |
| subroutine, public | 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). | |
| subroutine, public fde_methods::fde_v_es | ( | type(qs_environment_type), pointer | qs_env, |
| type(pw_r3d_rs_type), intent(out) | v_es ) |
Build the electrostatic potential of a QS calculation.
| qs_env | ... |
| v_es | ... |
Definition at line 61 of file fde_methods.F.
| subroutine, public fde_methods::fde_get_env_density | ( | type(qs_environment_type), pointer | qs_env, |
| type(pw_r3d_rs_type), intent(out) | rho ) |
Copy the electron density from a QS calculation into a new grid.
| qs_env | ... |
| rho | ... |
Definition at line 96 of file fde_methods.F.
| subroutine, public fde_methods::fde_build_v_emb | ( | type(qs_environment_type), pointer | qs_env, |
| type(pw_r3d_rs_type), intent(in) | rho, | ||
| type(pw_r3d_rs_type), intent(out) | v_emb, | ||
| real(kind=dp), intent(out) | e_xc_na, | ||
| real(kind=dp), intent(out) | e_kin_na ) |
Build the embedding potential and evaluate nonadditive terms of a QS calculation.
| qs_env | ... |
| rho | ... |
| v_emb | ... |
| e_xc_na | ... |
| e_kin_na | ... |
Definition at line 190 of file fde_methods.F.
| subroutine, public fde_methods::fde_spawn | ( | type(fde_control_type), pointer | fde_control, |
| character(len=*), intent(in) | input_file, | ||
| type(mp_para_env_type), intent(in) | para_env ) |
Spawns the subsystem solver. Only the source rank launches the process; the other ranks wait for it on the broadcasts below.
| fde_control | ... |
| input_file | ... |
| para_env | ... |
Definition at line 253 of file fde_methods.F.
| subroutine, public fde_methods::fde_write_pw | ( | type(pw_r3d_rs_type), intent(in) | pw, |
| character(len=*), intent(in) | filename, | ||
| logical, intent(in) | 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.
| pw | ... |
| filename | ... |
| write_value | ... |
Definition at line 294 of file fde_methods.F.
| subroutine, public fde_methods::fde_read_pw | ( | type(pw_r3d_rs_type), intent(inout) | pw, |
| character(len=*), intent(in) | filename ) |
Read the density in x y z weight value format.
| pw | ... |
| filename | ... |
Definition at line 395 of file fde_methods.F.
| subroutine, public fde_methods::fde_read_results | ( | character(len=*), intent(in) | filename, |
| type(mp_para_env_type), intent(in) | para_env, | ||
| real(kind=dp), intent(out) | e_sub, | ||
| real(kind=dp), intent(out) | e_emb, | ||
| real(kind=dp), intent(out) | e_nuc, | ||
| real(kind=dp), intent(out) | n_e, | ||
| integer, intent(out) | n_a, | ||
| real(kind=dp), dimension(:), intent(out), allocatable | z_a, | ||
| real(kind=dp), dimension(:, :), intent(out), allocatable | 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).
| filename | ... |
| para_env | ... |
| e_sub | ... |
| e_emb | ... |
| e_nuc | ... |
| n_e | ... |
| n_a | ... |
| z_a | ... |
| r_a | ... |
Definition at line 497 of file fde_methods.F.
1.15.0