!--------------------------------------------------------------------------------------------------! ! CP2K: A general program to perform molecular dynamics simulations ! ! Copyright (C) 2000 - 2020 CP2K developers group ! !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** !> \brief creates the mm section of the input !> \note !> moved out of input_cp2k !> \par History !> 04.2004 created !> \author fawzi ! ************************************************************************************************** MODULE input_cp2k_mm USE bibliography, ONLY: & Devynck2012, Dick1958, Foiles1986, Mitchell1993, QUIP_ref, Siepmann1995, Tersoff1988, & Tosi1964a, Tosi1964b, Yamada2000 USE cp_output_handling, ONLY: cp_print_key_section_create,& debug_print_level,& high_print_level,& low_print_level,& medium_print_level,& silent_print_level USE cp_units, ONLY: cp_unit_to_cp2k USE force_field_kind_types, ONLY: & do_ff_amber, do_ff_charmm, do_ff_cubic, do_ff_fues, do_ff_g87, do_ff_g96, do_ff_harmonic, & do_ff_legendre, do_ff_mixed_bend_stretch, do_ff_mm2, do_ff_mm3, do_ff_mm4, do_ff_morse, & do_ff_opls, do_ff_quartic, do_ff_undef USE input_constants, ONLY: use_mom_ref_coac,& use_mom_ref_com,& use_mom_ref_user,& use_mom_ref_zero USE input_cp2k_field, ONLY: create_per_efield_section USE input_cp2k_poisson, ONLY: create_poisson_section USE input_keyword_types, ONLY: keyword_create,& keyword_release,& keyword_type USE input_section_types, ONLY: section_add_keyword,& section_add_subsection,& section_create,& section_release,& section_type USE input_val_types, ONLY: char_t,& integer_t,& lchar_t,& real_t USE kinds, ONLY: default_string_length,& dp USE string_utilities, ONLY: s2a #include "./base/base_uses.f90" IMPLICIT NONE PRIVATE LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE. CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_mm' PUBLIC :: create_mm_section, create_dipoles_section PUBLIC :: create_NONBONDED14_section, create_LJ_section, create_Williams_section, & create_Goodwin_section, & create_GENPOT_section, create_neighbor_lists_section PUBLIC :: create_CHARGE_section !*** CONTAINS ! ************************************************************************************************** !> \brief Create the input section for FIST.. Come on.. Let's get woohooo !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_mm_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_mm_section', & routineP = moduleN//':'//routineN TYPE(section_type), POINTER :: subsection CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="mm", & description="This section contains all information to run a MM calculation.", & n_keywords=5, n_subsections=0, repeats=.FALSE.) NULLIFY (subsection) CALL create_forcefield_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_neighbor_lists_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_poisson_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_per_efield_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_print_mm_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) END SUBROUTINE create_mm_section ! ************************************************************************************************** !> \brief Create the print mm section !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_print_mm_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_print_mm_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword TYPE(section_type), POINTER :: print_key CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="print", & description="Section of possible print options in MM code.", & n_keywords=0, n_subsections=1, repeats=.FALSE.) NULLIFY (print_key, keyword) CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", & description="Controls the printing of derivatives.", & print_level=high_print_level, filename="__STD_OUT__") CALL section_add_subsection(section, print_key) CALL section_release(print_key) CALL cp_print_key_section_create(print_key, __LOCATION__, "EWALD_INFO", & description="Controls the printing of Ewald energy components during the "// & "evaluation of the electrostatics.", & print_level=high_print_level, filename="__STD_OUT__") CALL section_add_subsection(section, print_key) CALL section_release(print_key) CALL create_dipoles_section(print_key, "DIPOLE", medium_print_level) CALL section_add_subsection(section, print_key) CALL section_release(print_key) CALL cp_print_key_section_create(print_key, __LOCATION__, "NEIGHBOR_LISTS", & description="Activates the printing of the neighbor lists.", & print_level=high_print_level, filename="", unit_str="angstrom") CALL section_add_subsection(section, print_key) CALL section_release(print_key) CALL cp_print_key_section_create(print_key, __LOCATION__, "ITER_INFO", & description="Activates the printing of iteration info during the self-consistent "// & "calculation of a polarizable forcefield.", & print_level=medium_print_level, filename="__STD_OUT__") CALL section_add_subsection(section, print_key) CALL section_release(print_key) CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", & description="Activates the printing of the subcells used for the"// & "generation of neighbor lists.", & print_level=high_print_level, filename="__STD_OUT__") CALL section_add_subsection(section, print_key) CALL section_release(print_key) CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", & description="Controls the printing of the banner of the MM program", & print_level=silent_print_level, filename="__STD_OUT__") CALL section_add_subsection(section, print_key) CALL section_release(print_key) CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", & description="Controls the printing of information regarding the run.", & print_level=low_print_level, filename="__STD_OUT__") CALL section_add_subsection(section, print_key) CALL section_release(print_key) CALL cp_print_key_section_create(print_key, __LOCATION__, "FF_PARAMETER_FILE", description= & "Controls the printing of Force Field parameter file", & print_level=debug_print_level + 1, filename="", common_iter_levels=2) CALL section_add_subsection(section, print_key) CALL section_release(print_key) CALL cp_print_key_section_create(print_key, __LOCATION__, "FF_INFO", description= & "Controls the printing of information in the forcefield settings", & print_level=high_print_level, filename="__STD_OUT__") CALL keyword_create(keyword, __LOCATION__, name="spline_info", & description="if the printkey is active prints information regarding the splines"// & " used in the nonbonded interactions", & default_l_val=.TRUE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="spline_data", & description="if the printkey is active prints on separated files the splined function"// & " together with the reference one. Useful to check the spline behavior.", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL section_add_subsection(section, print_key) CALL section_release(print_key) END SUBROUTINE create_print_mm_section ! ************************************************************************************************** !> \brief Create the forcefield section. This section is useful to set up the !> proper force_field for FIST calculations !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_forcefield_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_forcefield_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword TYPE(section_type), POINTER :: subsection CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="FORCEFIELD", & description="Section specifying information regarding how to set up properly"// & " a force_field for the classical calculations.", & n_keywords=2, n_subsections=2, repeats=.FALSE.) NULLIFY (subsection, keyword) CALL keyword_create( & keyword, __LOCATION__, name="PARMTYPE", & description="Define the kind of torsion potential", & usage="PARMTYPE {OFF,CHM,G87,G96}", & enum_c_vals=s2a("OFF", "CHM", "G87", "G96", "AMBER"), & enum_desc=s2a("Provides force field parameters through the input file", & "Provides force field parameters through an external file with CHARMM format", & "Provides force field parameters through an external file with GROMOS 87 format", & "Provides force field parameters through an external file with GROMOS 96 format", & "Provides force field parameters through an external file with AMBER format (from v.8 on)"), & enum_i_vals=(/do_ff_undef, & do_ff_charmm, & do_ff_g87, & do_ff_g96, & do_ff_amber/), & default_i_val=do_ff_undef) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", & description="Specifies the filename that contains the parameters of the FF.", & usage="PARM_FILE_NAME {FILENAME}", type_of_var=lchar_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="VDW_SCALE14", & description="Scaling factor for the VDW 1-4 ", & usage="VDW_SCALE14 1.0", default_r_val=1.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="EI_SCALE14", & description="Scaling factor for the electrostatics 1-4 ", & usage="EI_SCALE14 1.0", default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="SHIFT_CUTOFF", & description="Add a constant energy shift to the real-space "// & "non-bonding interactions (both Van der Waals and "// & "electrostatic) such that the energy at the cutoff radius is "// & "zero. This makes the non-bonding interactions continuous at "// & "the cutoff.", & usage="SHIFT_CUTOFF ", default_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="DO_NONBONDED", & description="Controls the computation of all the real-space "// & "(short-range) nonbonded interactions. This also "// & "includes the real-space corrections for excluded "// & "or scaled 1-2, 1-3 and 1-4 interactions. When set "// & "to F, the neighborlists are not created and all "// & "interactions that depend on them are not computed.", & usage="DO_NONBONDED T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="IGNORE_MISSING_CRITICAL_PARAMS", & description="Do not abort when critical force-field parameters "// & "are missing. CP2K will run as if the terms containing the "// & "missing parameters are zero.", & usage="IGNORE_MISSING_BOND_PARAMS T", default_l_val=.FALSE., & lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MULTIPLE_POTENTIAL", & description="Enables the possibility to define NONBONDED and NONBONDED14 as a"// & " sum of different kinds of potential. Useful for piecewise defined potentials.", & usage="MULTIPLE_POTENTIAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) !Universal scattering potential at very short distances CALL keyword_create(keyword, __LOCATION__, name="ZBL_SCATTERING", & description="A short range repulsive potential is added, to simulate "// & "collisions and scattering.", & usage="ZBL_SCATTERING T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) ! ! subsections ! CALL create_SPLINE_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_NONBONDED_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_NONBONDED14_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_CHARGE_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_CHARGES_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_SHELL_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_BOND_section(subsection, "BOND") CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_BEND_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_TORSION_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_IMPROPER_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_OPBEND_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_DIPOLE_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_QUADRUPOLE_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) END SUBROUTINE create_forcefield_section ! ************************************************************************************************** !> \brief This section specifies the parameters for the splines !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_SPLINE_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_SPLINE_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="SPLINE", & description="specifies parameters to set up the splines used in the"// & " nonboned interactions (both pair body potential and many body potential)", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="R0_NB", & description="Specify the minimum value of the distance interval "// & " that brackets the value of emax_spline.", & usage="R0_NB ", default_r_val=cp_unit_to_cp2k(value=0.9_dp, & unit_str="bohr"), & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT_NB", & description="Cutoff radius for nonbonded interactions. This value overrides "// & " the value specified in the potential definition and is global for all potentials.", & usage="RCUT_NB {real}", default_r_val=cp_unit_to_cp2k(value=-1.0_dp, & unit_str="angstrom"), & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="EMAX_SPLINE", & description="Specify the maximum value of the potential up to which"// & " splines will be constructed", & usage="EMAX_SPLINE ", & default_r_val=0.5_dp, unit_str="hartree") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="EMAX_ACCURACY", & description="Specify the maximum value of energy used to check the accuracy"// & " requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY"// & " generally do not satisfy the requested accuracy", & usage="EMAX_ACCURACY ", default_r_val=0.02_dp, unit_str="hartree") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="EPS_SPLINE", & description="Specify the threshold for the choice of the number of"// & " points used in the splines (comparing the splined value with the "// & " analytically evaluated one)", & usage="EPS_SPLINE ", default_r_val=1.0E-7_dp, unit_str="hartree") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create( & keyword, __LOCATION__, name="NPOINTS", & description="Override the default search for an accurate spline by specifying a fixed number of spline points.", & usage="NPOINTS 1024", default_i_val=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="UNIQUE_SPLINE", & description="For few potentials (Lennard-Jones) one global optimal spline is generated instead"// & " of different optimal splines for each kind of potential", & usage="UNIQUE_SPLINE ", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_SPLINE_section ! ************************************************************************************************** !> \brief This section specifies the torsion of the MM atoms !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_TORSION_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_TORSION_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="TORSION", & description="Specifies the torsion potential of the MM system.", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kinds involved in the tors.", & usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, & n_var=4) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="KIND", & description="Define the kind of torsion potential", & usage="KIND CHARMM", & enum_c_vals=s2a("CHARMM", "G87", "G96", "AMBER", "OPLS"), & enum_desc=s2a("Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", & "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", & "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", & "Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]", & "Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]"), & enum_i_vals=(/do_ff_charmm, & do_ff_g87, & do_ff_g96, & do_ff_amber, & do_ff_opls/), & default_i_val=do_ff_charmm) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K", & description="Defines the force constant of the potential", & usage="K {real}", type_of_var=real_t, & n_var=1, unit_str="hartree") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PHI0", & description="Defines the phase of the potential.", & usage="PHI0 {real}", type_of_var=real_t, & n_var=1, unit_str="rad", default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="M", & description="Defines the multiplicity of the potential.", & usage="M {integer}", type_of_var=integer_t, & n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_TORSION_section ! ************************************************************************************************** !> \brief This section specifies the improper torsion of the MM atoms !> \param section the section to create !> \author louis vanduyfhuys ! ************************************************************************************************** SUBROUTINE create_IMPROPER_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_IMPROPER_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="IMPROPER", & description="Specifies the improper torsion potential of the MM system.", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kinds involved in the improper tors.", & usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, & n_var=4) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="KIND", & description="Define the kind of improper torsion potential", & usage="KIND CHARMM", & enum_c_vals=s2a("CHARMM", "G87", "G96", "HARMONIC"), & enum_desc=s2a("Functional Form (CHARMM): K * [ PHI - PHI0 ]**2", & "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", & "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", & "Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2"), & enum_i_vals=(/do_ff_charmm, & do_ff_g87, & do_ff_g96, & do_ff_harmonic/), & default_i_val=do_ff_charmm) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K", & description="Defines the force constant of the potential", & usage="K {real}", type_of_var=real_t, & n_var=1, unit_str="hartree*rad^-2") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PHI0", & description="Defines the phase of the potential.", & usage="PHI0 {real}", type_of_var=real_t, & n_var=1, unit_str="rad") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_IMPROPER_section ! ************************************************************************************************** !> \brief This section specifies the out of plane bend of the MM atoms !> \param section the section to create !> \author louis vanduyfhuys ! ************************************************************************************************** SUBROUTINE create_OPBEND_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_OPBEND_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="OPBEND", & description="Specifies the out of plane bend potential of the MM system."// & "(Only defined for atom quadruples which are also defined as an improper"// & " pattern in the topology.)", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kinds involved in the opbend.", & usage="ATOMS {KIND1} {KIND2} {KIND3} {KIND4}", type_of_var=char_t, & n_var=4) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="KIND", & description="Define the kind of out of plane bend potential", & usage="KIND HARMONIC", & enum_c_vals=s2a("HARMONIC", "MM2", "MM3", "MM4"), & enum_desc=s2a("Functional Form (HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2", & "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", & "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2", & "Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2"), & enum_i_vals=(/do_ff_harmonic, & do_ff_mm2, & do_ff_mm3, & do_ff_mm4/), & default_i_val=do_ff_harmonic) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K", & description="Defines the force constant of the potential", & usage="K {real}", type_of_var=real_t, & n_var=1, unit_str="hartree*rad^-2") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PHI0", & description="Defines the phase of the potential.", & usage="PHI0 {real}", type_of_var=real_t, & n_var=1, unit_str="rad") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_OPBEND_section ! ************************************************************************************************** !> \brief This section specifies the bend of the MM atoms !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_BEND_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_BEND_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword TYPE(section_type), POINTER :: subsection CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="BEND", & description="Specifies the bend potential of the MM system.", & n_keywords=11, n_subsections=1, repeats=.TRUE.) NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kinds involved in the bend.", & usage="ATOMS {KIND1} {KIND2} {KIND3}", type_of_var=char_t, & n_var=3) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create( & keyword, __LOCATION__, name="KIND", & description="Define the kind of bend potential", & usage="KIND HARMONIC", & enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "CUBIC", "MIXED_BEND_STRETCH", "MM3", & "LEGENDRE"), & enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", & "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", & "Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2", & "Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2", & "Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2", & "Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))", & "Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+"// & " KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)", & "Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2"// & " -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+"// & " KBS32*(R32-R032)*(THETA-THETA0)", & "Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA)) "), & enum_i_vals=(/do_ff_harmonic, & do_ff_charmm, & do_ff_amber, & do_ff_g87, & do_ff_g96, & do_ff_cubic, & do_ff_mixed_bend_stretch, & do_ff_mm3, & do_ff_legendre/), & default_i_val=do_ff_charmm) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K", & description="Defines the force constant of the potential", & usage="K {real}", type_of_var=real_t, & n_var=1, unit_str="hartree*rad^-2") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CB", & description="Defines the the cubic force constant of the bend", & usage="CB {real}", default_r_val=0.0_dp, type_of_var=real_t, & n_var=1, unit_str="rad^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="R012", & description="Mixed bend stretch parameter", & usage="R012 {real}", default_r_val=0.0_dp, type_of_var=real_t, & n_var=1, unit_str="bohr") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="R032", & description="Mixed bend stretch parameter", & usage="R032 {real}", default_r_val=0.0_dp, type_of_var=real_t, & n_var=1, unit_str="bohr") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="KBS12", & description="Mixed bend stretch parameter", & usage="KBS12 {real}", default_r_val=0.0_dp, type_of_var=real_t, & n_var=1, unit_str="hartree*bohr^-1*rad^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="KBS32", & description="Mixed bend stretch parameter", & usage="KBS32 {real}", default_r_val=0.0_dp, type_of_var=real_t, & n_var=1, unit_str="hartree*bohr^-1*rad^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="KSS", & description="Mixed bend stretch parameter", & usage="KSS {real}", default_r_val=0.0_dp, type_of_var=real_t, & n_var=1, unit_str="hartree*bohr^-2") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="THETA0", & description="Defines the equilibrium angle.", & usage="THETA0 {real}", type_of_var=real_t, & n_var=1, unit_str='rad') CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="LEGENDRE", & description="Specifies the coefficients for the legendre"// & " expansion of the bending potential."// & "'THETA0' and 'K' are not used, but need to be specified."// & "Use an arbitrary value.", usage="LEGENDRE {REAL} {REAL} ...", & default_r_val=0.0d0, type_of_var=real_t, & n_var=-1, unit_str="hartree") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) ! Create the Urey-Bradley section CALL create_BOND_section(subsection, "UB") CALL section_add_subsection(section, subsection) CALL section_release(subsection) END SUBROUTINE create_BEND_section ! ************************************************************************************************** !> \brief This section specifies the bond of the MM atoms !> \param section the section to create !> \param label ... !> \author teo ! ************************************************************************************************** SUBROUTINE create_BOND_section(section, label) TYPE(section_type), POINTER :: section CHARACTER(LEN=*), INTENT(IN) :: label CHARACTER(len=*), PARAMETER :: routineN = 'create_BOND_section', & routineP = moduleN//':'//routineN CHARACTER(LEN=default_string_length) :: tag TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) NULLIFY (keyword) IF (TRIM(label) == "UB") THEN tag = " Urey-Bradley " CALL section_create(section, __LOCATION__, name=TRIM(label), & description="Specifies the Urey-Bradley potential between the external atoms"// & " defining the angle", & n_keywords=1, n_subsections=0, repeats=.FALSE.) ELSE tag = " Bond " CALL section_create(section, __LOCATION__, name=TRIM(label), & description="Specifies the bond potential", & n_keywords=1, n_subsections=0, repeats=.TRUE.) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kinds involved in the bond.", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END IF CALL keyword_create(keyword, __LOCATION__, name="KIND", & description="Define the kind of"//TRIM(tag)//"potential.", & usage="KIND HARMONIC", & enum_c_vals=s2a("HARMONIC", "CHARMM", "AMBER", "G87", "G96", "QUARTIC", & "MORSE", "CUBIC", "FUES"), & enum_desc=s2a("Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", & "Functional Form (CHARMM|AMBER): K*(R-R0)^2", & "Functional Form (CHARMM|AMBER): K*(R-R0)^2", & "Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2", & "Functional Form (G96): 1/4*K*(R^2-R0^2)^2", & "Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2", & "Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])", & "Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))", & "Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))"), & enum_i_vals=(/do_ff_harmonic, & do_ff_charmm, & do_ff_amber, & do_ff_g87, & do_ff_g96, & do_ff_quartic, & do_ff_morse, & do_ff_cubic, & do_ff_fues/), & default_i_val=do_ff_charmm) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K", & description="Defines the force constant of the potential. "// & "For MORSE potentials 2 numbers are expected. "// & "For QUARTIC potentials 3 numbers are expected.", & usage="K {real}", type_of_var=real_t, & n_var=-1, unit_str="internal_cp2k") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CS", & description="Defines the cubic stretch term.", & usage="CS {real}", default_r_val=0.0_dp, type_of_var=real_t, & n_var=1, unit_str="bohr^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="R0", & description="Defines the equilibrium distance.", & usage="R0 {real}", type_of_var=real_t, & n_var=1, unit_str="bohr") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_BOND_section ! ************************************************************************************************** !> \brief This section specifies the charge of the MM atoms !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_charges_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_charges_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="charges", & description="Allow to specify an array of classical charges, thus avoiding the"// & " packing and permitting the usage of different charges for same atomic types.", & n_keywords=1, n_subsections=0, repeats=.FALSE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", & description="Value of the charge for the individual atom. Order MUST reflect"// & " the one specified for the geometry.", repeats=.TRUE., usage="{Real}", & type_of_var=real_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_charges_section ! ************************************************************************************************** !> \brief This section specifies the charge of the MM atoms !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_charge_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_charge_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="charge", & description="This section specifies the charge of the MM atoms", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOM", & description="Defines the atomic kind of the charge.", & usage="ATOM {KIND1}", type_of_var=char_t, & n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CHARGE", & description="Defines the charge of the MM atom in electron charge unit.", & usage="CHARGE {real}", type_of_var=real_t, & n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_charge_section ! ************************************************************************************************** !> \brief This section specifies the isotropic polarizability of the MM atoms !> \param section the section to create !> \author Marcel Baer ! ************************************************************************************************** SUBROUTINE create_quadrupole_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_quadrupole_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create( & section, __LOCATION__, name="QUADRUPOLE", & description="This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. "// & "Needs KEYWORD POL_SCF in POISSON secton", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOM", & description="Defines the atomic kind of the SCF quadrupole.", & usage="ATOM {KIND1}", type_of_var=char_t, & n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CPOL", & description="Defines the isotropic polarizability of the MM atom.", & usage="CPOL {real}", type_of_var=real_t, & n_var=1, unit_str='internal_cp2k') CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_quadrupole_section ! ************************************************************************************************** !> \brief This section specifies the isotropic polarizability of the MM atoms !> \param section the section to create !> \author Marcel Baer ! ************************************************************************************************** SUBROUTINE create_dipole_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_dipole_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword TYPE(section_type), POINTER :: subsection CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="DIPOLE", & description="This section specifies that we will perform an SCF dipole calculation of the MM atoms. "// & "Needs KEYWORD POL_SCF in POISSON secton", & n_keywords=1, n_subsections=1, repeats=.TRUE.) NULLIFY (subsection, keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOM", & description="Defines the atomic kind of the SCF dipole.", & usage="ATOM {KIND1}", type_of_var=char_t, & n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APOL", & description="Defines the isotropic polarizability of the MM atom.", & usage="APOL {real}", type_of_var=real_t, & n_var=1, unit_str='angstrom^3') CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL create_DAMPING_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) END SUBROUTINE create_dipole_section ! ************************************************************************************************** !> \brief This section specifies the idamping parameters for polarizable atoms !> \param section the section to create !> \author Rodolphe Vuilleumier ! ************************************************************************************************** SUBROUTINE create_damping_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_damping_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="DAMPING", & description="This section specifies optional electric field damping for the polarizable atoms. ", & n_keywords=4, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOM", & description="Defines the atomic kind for this damping function.", & usage="ATOM {KIND1}", type_of_var=char_t, & n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="TYPE", & description="Defines the damping type.", & usage="TYPE {string}", type_of_var=char_t, & n_var=1, default_c_val="TANG-TOENNIES") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ORDER", & description="Defines the order for this damping.", & usage="ORDER {integer}", type_of_var=integer_t, & n_var=1, default_i_val=3) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="BIJ", & description="Defines the BIJ parameter for this damping.", & usage="BIJ {real}", type_of_var=real_t, & n_var=1, unit_str='angstrom^-1') CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CIJ", & description="Defines the CIJ parameter for this damping.", & usage="CIJ {real}", type_of_var=real_t, & n_var=1, unit_str='') CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_damping_section ! ************************************************************************************************** !> \brief This section specifies the charge of the MM atoms !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_shell_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_shell_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="SHELL", & description="This section specifies the parameters for shell-model potentials", & n_keywords=6, n_subsections=0, repeats=.TRUE., & citations=(/Dick1958, Mitchell1993, Devynck2012/)) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & description="The kind for which the shell potential parameters are given ", & usage="H", default_c_val="DEFAULT") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CORE_CHARGE", & variants=(/"CORE"/), & description="Partial charge assigned to the core (electron charge units)", & usage="CORE_CHARGE {real}", & default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="SHELL_CHARGE", & variants=(/"SHELL"/), & description="Partial charge assigned to the shell (electron charge units)", & usage="SHELL_CHARGE {real}", & default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MASS_FRACTION", & variants=(/"MASS"/), & description="Fraction of the mass of the atom to be assigned to the shell", & usage="MASS_FRACTION {real}", & default_r_val=0.1_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K2_SPRING", & variants=s2a("K2", "SPRING"), & description="Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// & "binding a core-shell pair when a core-shell potential is employed.", & repeats=.FALSE., & usage="K2_SPRING {real}", & default_r_val=-1.0_dp, & unit_str="hartree*bohr^-2") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K4_SPRING", & variants=s2a("K4"), & description="Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 "// & "binding a core-shell pair when a core-shell potential is employed. "// & "By default a harmonic spring potential is used, i.e. k4 is zero.", & repeats=.FALSE., & usage="K4_SPRING {real}", & default_r_val=0.0_dp, & unit_str="hartree*bohr^-4") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MAX_DISTANCE", & description="Assign a maximum elongation of the spring, "// & "if negative no limit is imposed", & usage="MAX_DISTANCE 0.0", & default_r_val=-1.0_dp, & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="SHELL_CUTOFF", & description="Define a screening function to exclude some neighbors "// & " of the shell when electrostatic interaction are considered, "// & "if negative no screening is operated", & usage="SHELL_CUTOFF -1.0", & default_r_val=-1.0_dp, & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_shell_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for 1-4 NON-BONDED !> Interactions !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_NONBONDED14_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_NONBONDED14_section', & routineP = moduleN//':'//routineN TYPE(section_type), POINTER :: subsection CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="nonbonded14", & description="This section specifies the input parameters for 1-4 NON-BONDED interactions.", & n_keywords=1, n_subsections=0, repeats=.FALSE.) NULLIFY (subsection) CALL create_LJ_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_Williams_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_Goodwin_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_GENPOT_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) END SUBROUTINE create_NONBONDED14_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for 1-4 NON-BONDED !> Interactions !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_NONBONDED_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_NONBONDED_section', & routineP = moduleN//':'//routineN TYPE(section_type), POINTER :: subsection CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="nonbonded", & description="This section specifies the input parameters for NON-BONDED interactions.", & n_keywords=1, n_subsections=0, repeats=.FALSE.) NULLIFY (subsection) CALL create_LJ_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_Williams_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_EAM_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_QUIP_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_Goodwin_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_IPBV_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_BMHFT_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_BMHFTD_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_Buck4r_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_Buckmorse_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_GENPOT_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_Tersoff_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) CALL create_Siepmann_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) END SUBROUTINE create_NONBONDED_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for generation of !> neighbor lists !> \param section the section to create !> \author teo [07.2007] - Zurich University ! ************************************************************************************************** SUBROUTINE create_neighbor_lists_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_neighbor_lists_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword NULLIFY (keyword) CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="neighbor_lists", & description="This section specifies the input parameters for the construction of"// & " neighbor lists.", & n_keywords=1, n_subsections=0, repeats=.FALSE.) CALL keyword_create(keyword, __LOCATION__, name="VERLET_SKIN", & description="Defines the Verlet Skin for the generation of the neighbor lists", & usage="VERLET_SKIN {real}", default_r_val=cp_unit_to_cp2k(value=1.0_dp, & unit_str="angstrom"), & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="neighbor_lists_from_scratch", & description="This keyword enables the building of the neighbouring list from scratch.", & usage="neighbor_lists_from_scratch logical", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="GEO_CHECK", & description="This keyword enables the check that two atoms are never below the minimum"// & " value used to construct the splines during the construction of the neighbouring list."// & " Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum "// & " value of the radius used to generate the splines.", & usage="GEO_CHECK", & default_l_val=.TRUE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_neighbor_lists_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for a generic potential form !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_GENPOT_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_GENPOT_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="GENPOT", & description="This section specifies the input parameters for a generic potential type. "// & "A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** "// & "or alternatively ^, whereas symbols for brackets must be (). "// & "The function parser recognizes the (single argument) Fortran 90 intrinsic functions "// & "abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan, erf, erfc. "// & "Parsing for intrinsic functions is not case sensitive.", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the generic potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="FUNCTION", & description="Specifies the functional form in mathematical notation.", & usage="FUNCTION a*EXP(-b*x^2)/x+D*log10(x)", type_of_var=lchar_t, & n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="VARIABLES", & description="Defines the variable of the functional form.", & usage="VARIABLES x", type_of_var=char_t, & n_var=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", & description="Defines the parameters of the functional form", & usage="PARAMETERS a b D", type_of_var=char_t, & n_var=-1, repeats=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="VALUES", & description="Defines the values of parameter of the functional form", & usage="VALUES ", type_of_var=real_t, & n_var=-1, repeats=.TRUE., unit_str="internal_cp2k") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="UNITS", & description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// & "It is assumed that the corresponding parameter value is specified in this unit.", & usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, & n_var=-1, repeats=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of the generic potential", & usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, & unit_str="angstrom"), & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMIN", & description="Defines the lower bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMIN {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMAX", & description="Defines the upper bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMAX {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_GENPOT_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for EAM potential type !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_EAM_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_EAM_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="EAM", & description="This section specifies the input parameters for EAM potential type.", & citations=(/Foiles1986/), n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", & variants=(/"PARMFILE"/), & description="Specifies the filename that contains the tabulated EAM potential. "// & "File structure: the first line of the potential file contains a title. "// & "The second line contains: atomic number, mass and lattice constant. "// & "These information are parsed but not used in CP2K. The third line contains: "// & "dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; "// & "drho: increment of density for the tabulated values of the embedding function (assuming rho starts "// & "in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow "// & "in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for "// & "PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] "// & "and its derivative [ev*au_c^-1].", & usage="PARM_FILE_NAME {FILENAME}", default_lc_val=" ") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_EAM_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for QUIP potential type !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_QUIP_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_QUIP_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="QUIP", & description="This section specifies the input parameters for QUIP potential type. "// & "Mainly intended for things like GAP corrections to DFT "// & "to achieve correlated-wavefunction-like accuracy. "// & "Requires linking with quip library from http://www.libatoms.org .", & citations=(/QUIP_ref/), n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kinds involved in the QUIP potential. "// & "For more than 2 elements, &QUIP section must be repeated until each element "// & "has been mentioned at least once. Set IGNORE_MISSING_CRITICAL_PARAMS to T "// & "in enclosing &FORCEFIELD section to avoid having to list every pair of elements separately.", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", & variants=(/"PARMFILE"/), & description="Specifies the filename that contains the QUIP potential.", & usage="PARM_FILE_NAME {FILENAME}", default_lc_val="quip_params.xml") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="INIT_ARGS", & description="Specifies the potential initialization arguments for the QUIP potential. "// & "If blank (default) first potential defined in QUIP parameter file will be used.", & usage="INIT_ARGS", default_c_vals=(/""/), & n_var=-1, type_of_var=char_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CALC_ARGS", & description="Specifies the potential calculation arguments for the QUIP potential.", & usage="CALC_ARGS", default_c_vals=(/""/), & n_var=-1, type_of_var=char_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_QUIP_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for Lennard-Jones potential type !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_LJ_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_LJ_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="lennard-jones", & description="This section specifies the input parameters for LENNARD-JONES potential type."// & "Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="EPSILON", & description="Defines the EPSILON parameter of the LJ potential", & usage="EPSILON {real}", type_of_var=real_t, & n_var=1, unit_str="K_e") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="SIGMA", & description="Defines the SIGMA parameter of the LJ potential", & usage="SIGMA {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of the LJ potential", & usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, & unit_str="angstrom"), & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMIN", & description="Defines the lower bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMIN {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMAX", & description="Defines the upper bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMAX {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_LJ_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for Williams potential type !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_Williams_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_Williams_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="williams", & description="This section specifies the input parameters for WILLIAMS potential type."// & "Functional form: V(r) = A*EXP(-B*r) - C / r^6 .", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="A", & description="Defines the A parameter of the Williams potential", & usage="A {real}", type_of_var=real_t, & n_var=1, unit_str="K_e") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="B", & description="Defines the B parameter of the Williams potential", & usage="B {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="C", & description="Defines the C parameter of the Williams potential", & usage="C {real}", type_of_var=real_t, & n_var=1, unit_str="K_e*angstrom^6") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of the Williams potential", & usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, & unit_str="angstrom"), & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMIN", & description="Defines the lower bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMIN {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMAX", & description="Defines the upper bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMAX {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_Williams_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for Goodwin potential type !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_Goodwin_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_Goodwin_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="goodwin", & description="This section specifies the input parameters for GOODWIN potential type."// & "Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="VR0", & description="Defines the VR0 parameter of the Goodwin potential", & usage="VR0 {real}", type_of_var=real_t, & n_var=1, unit_str="K_e") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="D", & description="Defines the D parameter of the Goodwin potential", & usage="D {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="DC", & description="Defines the DC parameter of the Goodwin potential", & usage="DC {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="M", & description="Defines the M parameter of the Goodwin potential", & usage="M {real}", type_of_var=integer_t, & n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MC", & description="Defines the MC parameter of the Goodwin potential", & usage="MC {real}", type_of_var=integer_t, & n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of the Goodwin potential", & usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, & unit_str="angstrom"), & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMIN", & description="Defines the lower bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMIN {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMAX", & description="Defines the upper bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMAX {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_Goodwin_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for IPBV potential type !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_ipbv_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_ipbv_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="ipbv", & description="This section specifies the input parameters for IPBV potential type."// & "Functional form: Implicit table function.", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the IPBV nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of the IPBV potential", & usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, & unit_str="angstrom"), & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMIN", & description="Defines the lower bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMIN {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMAX", & description="Defines the upper bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMAX {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_ipbv_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for BMHFT potential type !> \param section the section to create !> \author teo ! ************************************************************************************************** SUBROUTINE create_BMHFT_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_BMHFT_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="BMHFT", & description="This section specifies the input parameters for BMHFT potential type."// & "Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8."// & "Values available inside cp2k only for the Na/Cl pair.", & citations=(/Tosi1964a, Tosi1964b/), n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the BMHFT nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MAP_ATOMS", & description="Defines the kinds for which internally is defined the BMHFT nonbond potential"// & " at the moment only Na and Cl.", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of the BMHFT potential", & usage="RCUT {real}", default_r_val=7.8_dp, & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="A", & description="Defines the A parameter of the Fumi-Tosi Potential", & usage="A {real}", type_of_var=real_t, & n_var=1, unit_str="hartree") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="B", & description="Defines the B parameter of the Fumi-Tosi Potential", & usage="B {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="C", & description="Defines the C parameter of the Fumi-Tosi Potential", & usage="C {real}", type_of_var=real_t, & n_var=1, unit_str="hartree*angstrom^6") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="D", & description="Defines the D parameter of the Fumi-Tosi Potential", & usage="D {real}", type_of_var=real_t, & n_var=1, unit_str="hartree*angstrom^8") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMIN", & description="Defines the lower bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMIN {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMAX", & description="Defines the upper bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMAX {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_BMHFT_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for BMHFTD potential type !> \param section the section to create !> \author Mathieu Salanne 05.2010 ! ************************************************************************************************** SUBROUTINE create_BMHFTD_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_BMHFTD_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="BMHFTD", & description="This section specifies the input parameters for BMHFTD potential type."// & "Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8."// & "where f_order(r)=1-exp(-BD * r) * \sum_{k=0}^order (BD * r)^k / k! ."// & "(Tang-Toennies damping function)"// & "No values available inside cp2k.", & citations=(/Tosi1964a, Tosi1964b/), n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the BMHFTD nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MAP_ATOMS", & description="Defines the kinds for which internally is defined the BMHFTD nonbond potential"// & " at the moment no species included.", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of the BMHFTD potential", & usage="RCUT {real}", default_r_val=7.8_dp, & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="A", & description="Defines the A parameter of the dispersion-damped Fumi-Tosi Potential", & usage="A {real}", type_of_var=real_t, & n_var=1, unit_str="hartree") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="B", & description="Defines the B parameter of the dispersion-damped Fumi-Tosi Potential", & usage="B {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="C", & description="Defines the C parameter of the dispersion-damped Fumi-Tosi Potential", & usage="C {real}", type_of_var=real_t, & n_var=1, unit_str="hartree*angstrom^6") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="D", & description="Defines the D parameter of the dispersion-damped Fumi-Tosi Potential", & usage="D {real}", type_of_var=real_t, & n_var=1, unit_str="hartree*angstrom^8") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="BD", & description="Defines the BD parameter of the dispersion-damped Fumi-Tosi Potential", & usage="D {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ORDER", & description="Defines the order for this damping.", & usage="ORDER {integer}", type_of_var=integer_t, & n_var=1, default_i_val=3) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMIN", & description="Defines the lower bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMIN {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMAX", & description="Defines the upper bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMAX {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_BMHFTD_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for Buckingham 4 ranges potential type !> \param section the section to create !> \author MI ! ************************************************************************************************** SUBROUTINE create_Buck4r_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_Buck4r_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="BUCK4RANGES", & description="This section specifies the input parameters for the Buckingham 4-ranges"// & " potential type."// & " Functional form:
    "// & "
  • V(r) = A*EXP(-B*r) for r < r1
    • "// & "
  • V(r) = Sum_n POLY1(n)*rn for r1 ≤ r < r2
    • "// & "
  • V(r) = Sum_n POLY2(n)*rn for r2 ≤ r < r3
    • "// & "
  • V(r) = -C/r6 for r ≥ r3
", & n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="A", & description="Defines the A parameter of the Buckingham potential", & usage="A {real}", type_of_var=real_t, & n_var=1, unit_str="K_e") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="B", & description="Defines the B parameter of the Buckingham potential", & usage="B {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="C", & description="Defines the C parameter of the Buckingham potential", & usage="C {real}", type_of_var=real_t, & n_var=1, unit_str="K_e*angstrom^6") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="R1", & description="Defines the upper bound of the first range ", & usage="R1 {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="R2", & description="Defines the upper bound of the second range ", & usage="R2 {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="R3", & description="Defines the upper bound of the third range ", & usage="R3 {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="POLY1", & description="Coefficients of the polynomial used in the second range"// & "This keyword can be repeated several times.", & usage="POLY1 C1 C2 C3 ..", & n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="POLY2", & description="Coefficients of the polynomial used in the third range"// & "This keyword can be repeated several times.", & usage="POLY1 C1 C2 C3 ..", & n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of the Buckingham potential", & usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, & unit_str="angstrom"), & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMIN", & description="Defines the lower bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMIN {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMAX", & description="Defines the upper bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMAX {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_Buck4r_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for Buckingham + Morse potential type !> \param section the section to create !> \author MI ! ************************************************************************************************** SUBROUTINE create_Buckmorse_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_Buckmorse_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create( & section, __LOCATION__, name="BUCKMORSE", & description="This section specifies the input parameters for"// & " Buckingham plus Morse potential type "// & " Functional Form: V(r) = F0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.", & citations=(/Yamada2000/), n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="F0", & description="Defines the f0 parameter of Buckingham+Morse potential", & usage="F0 {real}", type_of_var=real_t, & n_var=1, unit_str="K_e*angstrom^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="A1", & description="Defines the A1 parameter of Buckingham+Morse potential", & usage="A1 {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="A2", & description="Defines the A2 parameter of Buckingham+Morse potential", & usage="A2 {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="B1", & description="Defines the B1 parameter of Buckingham+Morse potential", & usage="B1 {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="B2", & description="Defines the B2 parameter of Buckingham+Morse potential", & usage="B2 {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="C", & description="Defines the C parameter of Buckingham+Morse potential", & usage="C {real}", type_of_var=real_t, & n_var=1, unit_str="K_e*angstrom^6") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="D", & description="Defines the amplitude for the Morse part ", & usage="D {real}", type_of_var=real_t, & n_var=1, unit_str="K_e") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="R0", & description="Defines the equilibrium distance for the Morse part ", & usage="R0 {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="Beta", & description="Defines the width for the Morse part ", & usage="Beta {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of the Buckingham potential", & usage="RCUT {real}", default_r_val=cp_unit_to_cp2k(value=10.0_dp, & unit_str="angstrom"), & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMIN", & description="Defines the lower bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMIN {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RMAX", & description="Defines the upper bound of the potential. If not set the range is the"// & " full range generate by the spline", usage="RMAX {real}", & type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_Buckmorse_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for Tersoff potential type !> (Tersoff, J. PRB 39(8), 5566, 1989) !> \param section ... ! ************************************************************************************************** SUBROUTINE create_Tersoff_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_Tersoff_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="TERSOFF", & description="This section specifies the input parameters for Tersoff potential type.", & citations=(/Tersoff1988/), n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="A", & description="Defines the A parameter of Tersoff potential", & usage="A {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=1.8308E3_dp, & unit_str="eV"), & n_var=1, unit_str="eV") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="B", & description="Defines the B parameter of Tersoff potential", & usage="B {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=4.7118E2_dp, & unit_str="eV"), & n_var=1, unit_str="eV") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="lambda1", & description="Defines the lambda1 parameter of Tersoff potential", & usage="lambda1 {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=2.4799_dp, & unit_str="angstrom^-1"), & n_var=1, unit_str="angstrom^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="lambda2", & description="Defines the lambda2 parameter of Tersoff potential", & usage="lambda2 {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=1.7322_dp, & unit_str="angstrom^-1"), & n_var=1, unit_str="angstrom^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="alpha", & description="Defines the alpha parameter of Tersoff potential", & usage="alpha {real}", type_of_var=real_t, & default_r_val=0.0_dp, & n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="beta", & description="Defines the beta parameter of Tersoff potential", & usage="beta {real}", type_of_var=real_t, & default_r_val=1.0999E-6_dp, & n_var=1, unit_str="") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="n", & description="Defines the n parameter of Tersoff potential", & usage="n {real}", type_of_var=real_t, & default_r_val=7.8734E-1_dp, & n_var=1, unit_str="") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="c", & description="Defines the c parameter of Tersoff potential", & usage="c {real}", type_of_var=real_t, & default_r_val=1.0039E5_dp, & n_var=1, unit_str="") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="d", & description="Defines the d parameter of Tersoff potential", & usage="d {real}", type_of_var=real_t, & default_r_val=1.6218E1_dp, & n_var=1, unit_str="") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="h", & description="Defines the h parameter of Tersoff potential", & usage="h {real}", type_of_var=real_t, & default_r_val=-5.9826E-1_dp, & n_var=1, unit_str="") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="lambda3", & description="Defines the lambda3 parameter of Tersoff potential", & usage="lambda3 {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=1.7322_dp, & unit_str="angstrom^-1"), & n_var=1, unit_str="angstrom^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="bigR", & description="Defines the bigR parameter of Tersoff potential", & usage="bigR {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=2.85_dp, & unit_str="angstrom"), & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="bigD", & description="Defines the D parameter of Tersoff potential", & usage="bigD {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=0.15_dp, & unit_str="angstrom"), & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of the tersoff potential. "// & " This parameter is in principle already defined by the values of "// & " bigD and bigR. But it is necessary to define it when using the tersoff "// & " in conjunction with other potentials (for the same atomic pair) in order to have"// & " the same consistent definition of RCUT for all potentials.", & usage="RCUT {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_Tersoff_section ! ************************************************************************************************** !> \brief This section specifies the input parameters for Siepmann-Sprik !> potential type !> (Siepmann and Sprik, J. Chem. Phys. 102(1) 511, 1995) !> \param section ... ! ************************************************************************************************** SUBROUTINE create_Siepmann_section(section) TYPE(section_type), POINTER :: section CHARACTER(len=*), PARAMETER :: routineN = 'create_Siepmann_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="SIEPMANN", & description="This section specifies the input parameters for the"// & " Siepmann-Sprik potential type. Consists of 4 terms:"// & " T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6"// & " have to be given via the GENPOT section. The terms T3+T4"// & " are obtained from the SIEPMANN section. The Siepmann-Sprik"// & " potential is designed for water-metal chemisorption.", & citations=(/Siepmann1995/), n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kind involved in the nonbond potential", & usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="B", & description="Defines the B parameter of Siepmann potential", & usage="B {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=0.6_dp, & unit_str="angstrom"), & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="D", & description="Defines the D parameter of Siepmann potential", & usage="D {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=3.688388_dp, & unit_str="internal_cp2k"), & n_var=1, unit_str="internal_cp2k") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="E", & description="Defines the E parameter of Siepmann potential", & usage="E {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=9.069025_dp, & unit_str="internal_cp2k"), & n_var=1, unit_str="internal_cp2k") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="F", & description="Defines the F parameter of Siepmann potential", & usage="B {real}", type_of_var=real_t, & default_r_val=13.3_dp, n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) ! CALL keyword_create(keyword, __LOCATION__, name="beta", & description="Defines the beta parameter of Siepmann potential", & usage="beta {real}", type_of_var=real_t, & default_r_val=10.0_dp, n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) ! CALL keyword_create(keyword, __LOCATION__, name="RCUT", & description="Defines the cutoff parameter of Siepmann potential", & usage="RCUT {real}", type_of_var=real_t, & default_r_val=cp_unit_to_cp2k(value=3.2_dp, & unit_str="angstrom"), & n_var=1, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) ! CALL keyword_create(keyword, __LOCATION__, name="ALLOW_OH_FORMATION", & description=" The Siepmann-Sprik potential is actually designed for intact"// & " water molecules only. If water is treated at the QM level,"// & " water molecules can potentially dissociate, i.e."// & " some O-H bonds might be stretched leading temporarily"// & " to the formation of OH- ions. This keyword allows the"// & " the formation of such ions. The T3 term (dipole term)"// & " is then switched off for evaluating the interaction"// & " between the OH- ion and the metal.", & usage="ALLOW_OH_FORMATION TRUE", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ALLOW_H3O_FORMATION", & description=" The Siepmann-Sprik potential is designed for intact water"// & " molecules only. If water is treated at the QM level"// & " and an acid is present, hydronium ions might occur."// & " This keyword allows the formation of hydronium ions."// & " The T3 term (dipole term) is switched off for evaluating"// & " the interaction between hydronium and the metal.", & usage="ALLOW_H3O_FORMATION TRUE", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ALLOW_O_FORMATION", & description=" The Siepmann-Sprik potential is actually designed for intact"// & " water molecules only. If water is treated at the QM level,"// & " water molecules can potentially dissociate, i.e."// & " some O-H bonds might be stretched leading temporarily"// & " to the formation of O^2- ions. This keyword allows the"// & " the formation of such ions. The T3 term (dipole term)"// & " is then switched off for evaluating the interaction"// & " between the O^2- ion and the metal.", & usage="ALLOW_O2-_FORMATION TRUE", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) END SUBROUTINE create_Siepmann_section ! ************************************************************************************************** !> \brief creates the input section for the qs part !> \param print_key ... !> \param label ... !> \param print_level ... !> \author teo ! ************************************************************************************************** SUBROUTINE create_dipoles_section(print_key, label, print_level) TYPE(section_type), POINTER :: print_key CHARACTER(LEN=*), INTENT(IN) :: label INTEGER, INTENT(IN) :: print_level CHARACTER(len=*), PARAMETER :: routineN = 'create_dipoles_section', & routineP = moduleN//':'//routineN TYPE(keyword_type), POINTER :: keyword CPASSERT(.NOT. ASSOCIATED(print_key)) CALL cp_print_key_section_create(print_key, __LOCATION__, name=TRIM(label), & description="Section controlling the calculation of "//TRIM(label)//"."// & " Note that the result in the periodic case might be defined modulo a certain period,"// & " determined by the lattice vectors. During MD, this can lead to jumps.", & print_level=print_level, filename="__STD_OUT__") NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, & name="PERIODIC", & description="Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). "// & "The latter normally requires that the CELL is periodic NONE.", & usage="PERIODIC {logical}", & repeats=.FALSE., & n_var=1, & default_l_val=.TRUE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", & variants=s2a("REF"), & description="Define the reference point for the calculation of the electrostatic moment.", & usage="REFERENCE COM", & enum_c_vals=s2a("COM", "COAC", "USER_DEFINED", "ZERO"), & enum_desc=s2a("Use Center of Mass", & "Use Center of Atomic Charges", & "Use User Defined Point (Keyword:REF_POINT)", & "Use Origin of Coordinate System"), & enum_i_vals=(/use_mom_ref_com, & use_mom_ref_coac, & use_mom_ref_user, & use_mom_ref_zero/), & default_i_val=use_mom_ref_zero) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", & variants=s2a("REF_POINT"), & description="Fixed reference point for the calculations of the electrostatic moment.", & usage="REFERENCE_POINT x y z", & repeats=.FALSE., & n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), & type_of_var=real_t, & unit_str='bohr') CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) END SUBROUTINE create_dipoles_section END MODULE input_cp2k_mm