/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/ |
H A D | descriptor.h | 95 const double * rcut, 101 const double * rcut, 108 const double rcut, 119 const double * const rcut, 130 const double * const rcut, 144 const double * rcut, 201 inline double cut_cos(double r, double rcut) in cut_cos() argument 203 if (r < rcut) { return 0.5 * (cos(MY_PI * r / rcut) + 1); } in cut_cos() 212 if (r < rcut) { return -0.5 * MY_PI / rcut * sin(MY_PI * r / rcut); } in d_cut_cos() 221 if (r < rcut) { return 1; } in cut_exp() [all …]
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H A D | descriptor.cpp | 184 phi = cutoff(r, rcut); in sym_g1() 189 phi = cutoff(r, rcut); in sym_d_g1() 190 dphi = d_cutoff(r, rcut); in sym_d_g1() 208 if (r > rcut) in sym_d_g2() 252 double rcutij = rcut[0]; in sym_g4() 253 double rcutik = rcut[1]; in sym_g4() 254 double rcutjk = rcut[2]; in sym_g4() 300 double rcutij = rcut[0]; in sym_d_g4() 301 double rcutik = rcut[1]; in sym_d_g4() 302 double rcutjk = rcut[2]; in sym_d_g4() [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/Sandbox/input/ |
H A D | nio.hpp | 83 void buildJ2(J2Type& J2, double rcut) in buildJ2() argument 90 rcut= std::min(rcut, 5.5727792532); in buildJ2() 91 RealType dr=rcut/static_cast<RealType>(npts); in buildJ2() 133 rcut = std::min(rcut, 5.5727792532); 142 f->setupParameters(npts, rcut, 0.0, Y); 159 f->setupParameters(npts, rcut, 0.0, Y); 166 void buildJ1(J1Type& J1, double rcut) in buildJ1() argument 172 rcut = std::min(rcut, 4.8261684030); in buildJ1() 220 rcut = std::min(rcut, 4.8261684030); 236 f->setupParameters(npts, rcut, -0.25, Y); [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/DUNN__MD_292677547454_000/ |
H A D | descriptor.h | 125 const double * rcut, 131 const double * rcut, 138 double rcut, 147 const double * rcut, 154 const double * rcut, 192 inline double cut_cos(double r, double rcut) in cut_cos() argument 194 if (r < rcut) in cut_cos() 195 return 0.5 * (cos(MY_PI * r / rcut) + 1); in cut_cos() 200 inline double d_cut_cos(double r, double rcut) in d_cut_cos() argument 202 if (r < rcut) in d_cut_cos() [all …]
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/dports/science/py-kliff/kliff-0.3.0/kliff/descriptors/symmetry_function/ |
H A D | sym_fn.hpp | 29 inline double cut_cos(double const r, double const rcut); 39 inline double d_cut_cos(double const r, double const rcut); 216 void sym_g1(double const r, double const rcut, double & phi); 236 double const rcut, 242 double const rcut, 265 sym_g3(double const kappa, double const r, double const rcut, double & phi); 269 double const rcut, 289 double const * rcut, 296 double const * rcut, 318 double const * rcut, [all …]
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H A D | sym_fn.cpp | 39 return (r < rcut) ? 0.5 * (std::cos(MY_PI * r / rcut) + 1.0) : 0.0; in cut_cos() 44 return (r < rcut) ? -0.5 * MY_PI / rcut * std::sin(MY_PI * r / rcut) : 0.0; in d_cut_cos() 615 phi = cutoff_func_(r, rcut); in sym_g1() 623 phi = cutoff_func_(r, rcut); in sym_d_g1() 643 if (r > rcut) in sym_d_g2() 696 double const rcutij = rcut[0]; in sym_g4() 697 double const rcutik = rcut[1]; in sym_g4() 698 double const rcutjk = rcut[2]; in sym_g4() 734 double const rcutij = rcut[0]; in sym_d_g4() 735 double const rcutik = rcut[1]; in sym_d_g4() [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/ |
H A D | qmcpack_property_analyzers.py | 69 def __init__(self,params,cusp,rcut): argument 72 rcut = float(rcut) 75 dr = rcut/nintervals 86 self.rcut = rcut 92 self.default_range = 0.,rcut 133 def __init__(self,ftype,coeff,cusp,rcut): argument 138 self.rcut = rcut 166 def __init__(self,ftype,coeff,rcut): argument 252 rcut = corr.rcut 254 rcut = rcut_cell [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/ |
H A D | CbLjSmoothLinear.h | 25 rcut(cutoff_radius) in CbLjSmoothLinear() 27 ricut = 1.0/rcut; in CbLjSmoothLinear() 34 double cutoff_radius() const { return rcut; } in cutoff_radius() 39 if (r < rcut) { in phi() 40 return (r6i*(A*r6i - B) - phicut - (r-rcut)*dphicut); in phi() 51 if (r < rcut) { in phi_r() 63 if (r < rcut) { in phi_rr() 75 if (r < rcut) { in phi_rrr() 84 const double rcut; //!< cutoff radius variable
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/ |
H A D | CbLjSmoothLinear.h | 25 rcut(cutoff_radius) in CbLjSmoothLinear() 27 ricut = 1.0/rcut; in CbLjSmoothLinear() 34 double cutoff_radius() const { return rcut; } in cutoff_radius() 39 if (r < rcut) { in phi() 40 return (r6i*(A*r6i - B) - phicut - (r-rcut)*dphicut); in phi() 51 if (r < rcut) { in phi_r() 63 if (r < rcut) { in phi_rr() 75 if (r < rcut) { in phi_rrr() 84 const double rcut; //!< cutoff radius variable
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_fb_env_types.F | 126 DEALLOCATE (fb_env%obj%rcut) 204 NULLIFY (fb_env%obj%rcut) 231 IF (ASSOCIATED(fb_env%obj%rcut)) THEN 232 DEALLOCATE (fb_env%obj%rcut) 267 rcut, & argument 291 IF (PRESENT(rcut)) & 292 rcut => fb_env%obj%rcut 327 rcut, & argument 350 IF (PRESENT(rcut)) THEN 352 DEALLOCATE (fb_env%obj%rcut) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_fb_env_types.F | 126 DEALLOCATE (fb_env%obj%rcut) 204 NULLIFY (fb_env%obj%rcut) 231 IF (ASSOCIATED(fb_env%obj%rcut)) THEN 232 DEALLOCATE (fb_env%obj%rcut) 267 rcut, & argument 291 IF (PRESENT(rcut)) & 292 rcut => fb_env%obj%rcut 327 rcut, & argument 350 IF (PRESENT(rcut)) THEN 352 DEALLOCATE (fb_env%obj%rcut) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/truncating_function/ |
H A D | truncating_function.F | 84 > mt_dbl,1,rcut)) 85 > rcut = 1.2d0 92 write(*,1161) rcut 113 rr = (vander(ii)/0.529177d0)*rcut 340 real*8 function Truncating_Function_transform(gg,rcut,pp) 342 real*8 gg,rcut,pp 352 drho = 2.0d0*rcut/dble(nrho-1) 388 > (fourpi/q**2)*(sin(q*rcut)/q - rcut*cos(q*rcut)) 419 real*8 function Truncating_Function_transform0(rcut,pp) 421 real*8 rcut,pp [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/truncating_function/ |
H A D | truncating_function.F | 84 > mt_dbl,1,rcut)) 85 > rcut = 1.2d0 92 write(*,1161) rcut 113 rr = (vander(ii)/0.529177d0)*rcut 340 real*8 function Truncating_Function_transform(gg,rcut,pp) 342 real*8 gg,rcut,pp 352 drho = 2.0d0*rcut/dble(nrho-1) 388 > (fourpi/q**2)*(sin(q*rcut)/q - rcut*cos(q*rcut)) 419 real*8 function Truncating_Function_transform0(rcut,pp) 421 real*8 rcut,pp [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/ |
H A D | NLPP.h | 22 float rcut, 34 double rcut, 47 float rcut, 64 double rcut, 82 float rcut, 92 double rcut, 105 float rcut, 120 double rcut,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/esp/ |
H A D | esp_plt.F | 31 + 10.0d0*cau2nm*(xmin(3)-rcut), 32 + 10.0d0*cau2nm*(xmin(3)-rcut+dble(mgrid(3)+1)*spac), 33 + 10.0d0*cau2nm*(xmin(2)-rcut), 34 + 10.0d0*cau2nm*(xmin(2)-rcut+dble(mgrid(2)+1)*spac), 35 + 10.0d0*cau2nm*(xmin(1)-rcut), 36 + 10.0d0*cau2nm*(xmin(1)-rcut+dble(mgrid(1)+1)*spac) 51 zc=xmin(3)-rcut+dble(iz)*spac 53 yc=xmin(2)-rcut+dble(iy)*spac 60 xc=xmin(1)-rcut+dble(ix)*spac
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/esp/ |
H A D | esp_plt.F | 31 + 10.0d0*cau2nm*(xmin(3)-rcut), 32 + 10.0d0*cau2nm*(xmin(3)-rcut+dble(mgrid(3)+1)*spac), 33 + 10.0d0*cau2nm*(xmin(2)-rcut), 34 + 10.0d0*cau2nm*(xmin(2)-rcut+dble(mgrid(2)+1)*spac), 35 + 10.0d0*cau2nm*(xmin(1)-rcut), 36 + 10.0d0*cau2nm*(xmin(1)-rcut+dble(mgrid(1)+1)*spac) 51 zc=xmin(3)-rcut+dble(iz)*spac 53 yc=xmin(2)-rcut+dble(iy)*spac 60 xc=xmin(1)-rcut+dble(ix)*spac
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/basis_function/ |
H A D | Cutoff_cusp.cpp | 48 if(!readvalue(words, pos, rcut, "CUTOFF") ) { in read() 51 rcutinv=1.0/rcut; in read() 53 if(rcut < 0) { in read() 54 error("Cutoff must be greater than zero in Cutoff_cusp. I read ", rcut); in read() 96 os << indent << "CUTOFF " << rcut << endl; in writeinput() 109 if(r(0) < rcut) { in calcVal() 110 doublevar zz=r(0)/rcut; in calcVal() 114 symvals(startfill)=cusp*rcut*(pp*pade-pade0); in calcVal() 131 if(r(0) < rcut) { in calcLap() 136 symvals(startfill,0)=cusp*rcut*(pp*pade-pade0); in calcLap()
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H A D | Spherical_bessel_function.cpp | 34 if(!readvalue(words, pos=startpos, rcut, "RCUT")) in read() 62 os << indent << "cutoff distance : " << rcut << endl; in showinfo() 71 os << indent << "RCUT " << rcut << endl; in writeinput() 86 if( r(0) > rcut) in calcVal() 96 doublevar zz=r(0)/rcut; in calcVal() 97 doublevar rcutsqrt=sqrt(rcut); in calcVal() 108 doublevar zz=r(0)/rcut; //reduced radius in calcVal() 110 doublevar rcutsqrt=sqrt(rcut); in calcVal()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/ewald/ |
H A D | c_ewald.F | 10 real*8 rcut,cewald,alpha 27 c_ewald_rcut = rcut 158 rcut=rs/pi 165 if (w.lt.rcut) rcut = w 172 if (w.lt.rcut) rcut = w 175 w = 0.25d0*rcut*rcut 213 > -0.5d0*(z*z-zz)*rcut*rcut*pi/lattice_omega() 336 w = r/rcut 494 w = r/rcut 640 stress(u,v) = 0.5d0*z*z*pi*rcut*rcut/lattice_omega() [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/ewald/ |
H A D | c_ewald.F | 10 real*8 rcut,cewald,alpha 27 c_ewald_rcut = rcut 158 rcut=rs/pi 165 if (w.lt.rcut) rcut = w 172 if (w.lt.rcut) rcut = w 175 w = 0.25d0*rcut*rcut 213 > -0.5d0*(z*z-zz)*rcut*rcut*pi/lattice_omega() 336 w = r/rcut 494 w = r/rcut 640 stress(u,v) = 0.5d0*z*z*pi*rcut*rcut/lattice_omega() [all …]
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/dports/math/cgl/Cgl-releases-0.60.3/Cgl/src/CglGomory/ |
H A D | CglGomoryTest.cpp | 110 OsiRowCut rcut; in CglGomoryUnitTest() local 113 rpv = rcut.row(); in CglGomoryUnitTest() 191 OsiRowCut rcut; in CglGomoryUnitTest() local 194 rpv = rcut.row(); in CglGomoryUnitTest() 327 OsiRowCut rcut; in CglGomoryUnitTest() local 408 OsiRowCut rcut; in CglGomoryUnitTest() local 544 OsiRowCut rcut; in CglGomoryUnitTest() local 622 OsiRowCut rcut; in CglGomoryUnitTest() local 755 OsiRowCut rcut; in CglGomoryUnitTest() local 833 OsiRowCut rcut; in CglGomoryUnitTest() local [all …]
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/dports/science/plumed/plumed2-2.7.2/src/multicolvar/ |
H A D | Distances.cpp | 171 bool use_link=false; double rcut; in Distances() local 174 use_link=true; rcut=lt->getCutoff(); in Distances() 177 if( bt ) { use_link=true; rcut=bt->getCutoff(); } in Distances() 185 if( tcut>rcut ) rcut=tcut; in Distances() 188 if( tcut>rcut ) rcut=tcut; in Distances() 194 if( use_link ) setLinkCellCutoff( rcut ); in Distances()
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/dports/math/R-cran-raster/raster/R/ |
H A D | sampleRegular.R | 18 rcut <- raster(x) functionVar 20 lastrow <- nrow(rcut) 22 lastcol <- ncol(rcut) 25 ext <- extent(rcut) 26 yr <- yres(rcut) 27 xr <- xres(rcut) 35 if (size >= ncell(rcut)) { 43 nr <- nrow(rcut) 44 nc <- ncol(rcut) 75 reg <- c(nrow(rcut), ncol(rcut))-1 [all …]
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/dports/math/cgl/Cgl-releases-0.60.3/Cgl/src/CglFlowCover/ |
H A D | CglFlowCoverTest.cpp | 82 OsiRowCut rcut; in CglFlowCoverUnitTest() local 85 rcut = osicuts1.rowCut(i); in CglFlowCoverUnitTest() 86 rpv = rcut.row(); in CglFlowCoverUnitTest() 92 double lb = rcut.lb(); in CglFlowCoverUnitTest() 93 double ub = rcut.ub(); in CglFlowCoverUnitTest() 121 OsiRowCut rcut; in CglFlowCoverUnitTest() local 124 rcut = osicuts2.rowCut(i); in CglFlowCoverUnitTest() 125 rpv = rcut.row(); in CglFlowCoverUnitTest() 131 double lb = rcut.lb(); in CglFlowCoverUnitTest() 132 double ub = rcut.ub(); in CglFlowCoverUnitTest()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ML-IAP/ |
H A D | mliap_so3.h | 53 int lmax, double rcut, double alpha, int ncoefs); 55 int nmax, int lmax, double rcut, double alpha, bigint npairs, int ncoefs); 60 double compute_sfac(double r, double rcut); 61 double compute_dsfac(double r, double rcut); 62 void get_sbes_array(int nlocal, int *numneighs, double **rij, int lmax, double rcut, 66 void init_garray(int nmax, int lmax, double rcut, double alpha, double *w, int lw1, 79 double compute_g(double r, int n, int nmax, double rcut, double *w, int lw1); 80 double phi(double r, int alpha, double rcut);
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