#include <openmmpol_const.h> module mod_constants !! Contains several constants that are usefoul around the code. There are !! physical constants (there should be no duplicate around!), default !! force-field parameters that are used when no other input is specified, !! and internal constants that are used as easy-to-remember names of code !! constants. use iso_c_binding implicit none #ifdef USE_I8 integer(kind=c_int64_t), parameter :: ip = c_int64_t #else integer(kind=c_int32_t), parameter :: ip = c_int32_t #endif !! Required precision for integer type integer(ip), parameter :: rp = c_double !! Required precision for real type integer(ip), parameter :: lp = c_bool ! Physical constants real(rp), parameter :: angstrom2au = OMMP_FORT_ANG2AU !! Conversion factor from \(\AA\) to A.U. real(rp), parameter :: kcalmol2au = OMMP_FORT_KCALMOL2AU !! Conversion factor from kcal mol\(^{-1}\) to A.U. real(rp), parameter :: au2kcalmol = OMMP_FORT_AU2KCALMOL !! Conversion factor from A.U. to kcal mol\(^{-1}\) real(rp), parameter :: pi = 4.0 * atan(1.0) !! Value of \(\pi\) real(rp), parameter :: deg2rad = pi / 180.0 !! Conversion from arc degree to radians real(rp), parameter :: rad2deg = 180.0 / pi !! Conversion from radians to arc degree ! Force Field parameters real(rp), parameter :: mscale_wang_al(4) = [0.0_rp, 0.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: pscale_wang_al(4) = [0.0_rp, 0.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: dscale_wang_al(4) = [0.0_rp, 0.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: uscale_wang_al(4) = [0.0_rp, 0.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: mscale_wang_dl(4) = [1.0_rp, 1.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: pscale_wang_dl(4) = [1.0_rp, 1.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: dscale_wang_dl(4) = [1.0_rp, 1.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: uscale_wang_dl(4) = [1.0_rp, 1.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: mscale_amoeba(4) = [0.0_rp, 0.0_rp, 0.4_rp, 0.8_rp] real(rp), parameter :: pscale_amoeba(4) = [0.0_rp, 0.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: dscale_amoeba(4) = [0.0_rp, 1.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: uscale_amoeba(4) = [1.0_rp, 1.0_rp, 1.0_rp, 1.0_rp] real(rp), parameter :: pscale_intra_amoeba(4) = & [0.0_rp, 0.0_rp, 0.5_rp, 1.0_rp] real(rp), parameter :: thole_scale_wang_al = 2.5874_rp !! Default Thole scaling factor used in Wang-AL force field real(rp), parameter :: thole_scale_wang_dl = 2.0580_rp !! Default Thole scaling factor used in Wang-DL force field ! Code constants real(rp), parameter :: eps_rp = epsilon(0.0_rp) * 100 !! Threshold used to compare REALS for queality integer(ip), parameter :: ommp_str_char_max = OMMP_STR_CHAR_MAX ! Flag handler integer(ip), parameter :: ommp_ff_amoeba = OMMP_FF_AMOEBA !! Amoeba force field id integer(ip), parameter :: ommp_ff_wang_al = OMMP_FF_WANG_AL !! Wang AL force field id integer(ip), parameter :: ommp_ff_wang_dl = OMMP_FF_WANG_DL !! Wang DL force field id integer(ip), parameter :: ommp_ff_amber = OMMP_FF_AMBER !! Amber-like force field integer(ip), parameter :: ommp_ff_unknown = OMMP_FF_UNKNOWN !! Unknown force field integer(ip), parameter :: ommp_solver_cg = OMMP_SOLVER_CG !! Conjugate gradients solver id integer(ip), parameter :: ommp_solver_diis = OMMP_SOLVER_DIIS !! DIIS solver id integer(ip), parameter :: ommp_solver_inversion = OMMP_SOLVER_INVERSION !! Matrix inversion solver id integer(ip), parameter :: ommp_solver_default = OMMP_SOLVER_DEFAULT !! Default value for solver integer(ip), parameter :: ommp_solver_none = OMMP_SOLVER_NONE !! Placeholder equivalent to not passing the argument, mainly for C interfaces integer(ip), parameter :: ommp_matv_incore = OMMP_MATV_INCORE !! Build matrix in memory to perform vector matrix multiplication !! in iterative solvers (uses dgemv with [[\mathcal O(2)]] memory usage integer(ip), parameter :: ommp_matv_direct = OMMP_MATV_DIRECT !! Vector matrix multiplication in iterative solvers are done in a direct !! fashion integer(ip), parameter :: ommp_matv_default = OMMP_MATV_DEFAULT !! Default value for matrix vector multiplication integer(ip), parameter :: ommp_matv_none = OMMP_MATV_NONE !! Placeholder equivalent to not passing the argument, mainly for C interfaces integer(ip), parameter :: ommp_verbose_debug = OMMP_VERBOSE_DEBUG !! Maximum verbosity level allowed integer(ip), parameter :: ommp_verbose_high = OMMP_VERBOSE_HIGH !! High level of verbosity integer(ip), parameter :: ommp_verbose_low = OMMP_VERBOSE_LOW !! Normal verbosity level integer(ip), parameter :: ommp_verbose_none = OMMP_VERBOSE_NONE !! All output should be suppressed at this level integer(ip), parameter :: ommp_verbose_default = OMMP_VERBOSE_DEFAULT !! All output should be suppressed at this level integer(ip), parameter :: AMOEBA_ROT_NONE = 0_ip integer(ip), parameter :: AMOEBA_ROT_Z_THEN_X = 1_ip integer(ip), parameter :: AMOEBA_ROT_BISECTOR = 2_ip integer(ip), parameter :: AMOEBA_ROT_Z_ONLY = 3_ip integer(ip), parameter :: AMOEBA_ROT_Z_BISECT = 4_ip integer(ip), parameter :: AMOEBA_ROT_3_FOLD = 5_ip integer(ip), parameter :: OMMP_VDWTYPE_LJ = 0 integer(ip), parameter :: OMMP_VDWTYPE_BUF714 = 2 integer(ip), parameter :: OMMP_RADRULE_ARITHMETIC = 1 integer(ip), parameter :: OMMP_RADRULE_CUBIC = 2 integer(ip), parameter :: OMMP_RADTYPE_RMIN = 1 integer(ip), parameter :: OMMP_EPSRULE_GEOMETRIC = 0 integer(ip), parameter :: OMMP_EPSRULE_HHG = 1 integer(ip), parameter :: ommp_default_nl_sub = OMMP_DEFAULT_NL_SUB real(rp), parameter :: ommp_default_nl_cutoff = OMMP_DEFAULT_NL_CUTOFF integer(ip), parameter :: default_link_atom_n_eel_remove = OMMP_DEFAULT_LA_N_EEL_REMOVE real(rp), parameter :: default_link_atom_dist = OMMP_DEFAULT_LA_DIST end module mod_constants