Functions | |
| subroutine, public | qmmm_potential_init (qmmm_coupl_type, mm_el_pot_radius, potentials, pgfs, mm_cell, compatibility, print_section, error) |
| Initialize the QMMM potential stored on vector, according the qmmm_coupl_type. | |
| subroutine | qmmm_pot_type_create (Pot, pot0_2, Rmax, Rmin, dx, npts, rc, mm_atom_index) |
| Creates the qmmm_pot_type structure. | |
Variables | |
| LOGICAL, parameter, private | debug_this_module = .TRUE. |
| CHARACTER(len=*), parameter, private | moduleN = 'qmmm_elpot' |
Detailed Description
- History
- 09.2004 created [tlaino]
Function Documentation
| subroutine qmmm_elpot::qmmm_pot_type_create | ( | TYPE(qmmm_Pot_Type),pointer | Pot, |
| REAL(KIND=dp),dimension(:, :),pointer | pot0_2, | ||
| REAL(KIND=dp),intent(in) | Rmax, | ||
| REAL(KIND=dp),intent(in) | Rmin, | ||
| REAL(KIND=dp),intent(in) | dx, | ||
| INTEGER,intent(in) | npts, | ||
| REAL(KIND=dp),intent(in) | Rc, | ||
| INTEGER,dimension(:),pointer | mm_atom_index | ||
| ) | [private] |
Creates the qmmm_pot_type structure.
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 09.2004 created [tlaino]
Definition at line 247 of file qmmm_elpot.f90.
Referenced by qmmm_potential_init().
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| subroutine,public qmmm_elpot::qmmm_potential_init | ( | INTEGER,intent(in) | qmmm_coupl_type, |
| REAL(KIND=dp),dimension(:),pointer | mm_el_pot_radius, | ||
| TYPE(qmmm_pot_p_type),dimension(:),pointer | potentials, | ||
| TYPE(qmmm_gaussian_p_type),dimension(:),pointer | pgfs, | ||
| TYPE(cell_type),pointer | mm_cell, | ||
| LOGICAL,intent(in) | compatibility, | ||
| TYPE(section_vals_type),pointer | print_section, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Initialize the QMMM potential stored on vector, according the qmmm_coupl_type.
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 09.2004 created [tlaino]
Definition at line 52 of file qmmm_elpot.f90.
References cp_output_handling::cp_p_file, CPPostcondition, input_constants::do_qmmm_coulomb, error, qmmm_pot_type_create(), and mathconstants::rootpi.
Referenced by qmmm_init::qmmm_init_potential().
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Variable Documentation
| LOGICAL,parameter,private qmmm_elpot::debug_this_module = .TRUE. |
Definition at line 37 of file qmmm_elpot.f90.
| CHARACTER(len=*),parameter,private qmmm_elpot::moduleN = 'qmmm_elpot' |
Definition at line 38 of file qmmm_elpot.f90.
