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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/
H A Ddescriptor.h95 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 …]
H A Ddescriptor.cpp184 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 …]
/dports/science/qmcpack/qmcpack-3.11.0/src/Sandbox/input/
H A Dnio.hpp83 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 …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/DUNN__MD_292677547454_000/
H A Ddescriptor.h125 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 …]
/dports/science/py-kliff/kliff-0.3.0/kliff/descriptors/symmetry_function/
H A Dsym_fn.hpp29 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 …]
H A Dsym_fn.cpp39 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 …]
/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/
H A Dqmcpack_property_analyzers.py69 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/lib/atc/
H A DCbLjSmoothLinear.h25 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
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/
H A DCbLjSmoothLinear.h25 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_fb_env_types.F126 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_fb_env_types.F126 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/truncating_function/
H A Dtruncating_function.F84 > 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/truncating_function/
H A Dtruncating_function.F84 > 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 …]
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/
H A DNLPP.h22 float rcut,
34 double rcut,
47 float rcut,
64 double rcut,
82 float rcut,
92 double rcut,
105 float rcut,
120 double rcut,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/esp/
H A Desp_plt.F31 + 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/esp/
H A Desp_plt.F31 + 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
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/basis_function/
H A DCutoff_cusp.cpp48 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()
H A DSpherical_bessel_function.cpp34 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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/ewald/
H A Dc_ewald.F10 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/ewald/
H A Dc_ewald.F10 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 …]
/dports/math/cgl/Cgl-releases-0.60.3/Cgl/src/CglGomory/
H A DCglGomoryTest.cpp110 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 …]
/dports/science/plumed/plumed2-2.7.2/src/multicolvar/
H A DDistances.cpp171 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()
/dports/math/R-cran-raster/raster/R/
H A DsampleRegular.R18 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 …]
/dports/math/cgl/Cgl-releases-0.60.3/Cgl/src/CglFlowCover/
H A DCglFlowCoverTest.cpp82 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/ML-IAP/
H A Dmliap_so3.h53 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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