| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/ |
| H A D | Data3Ddescriptors.h | 44 static double rcov[110]; variable
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| H A D | datas.cpp | 78 double Data3Ddescriptors::rcov[83] = { member in Data3Ddescriptors
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| H A D | Data3Ddescriptors.cpp | 85 double Data3Ddescriptors::rcov[110] = { member in Data3Ddescriptors
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| H A D | MolData3Ddescriptors.cpp | 58 double* rcov = data3D.getRCOV(); in GetRelativeRcov() local
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| /dports/science/berkeleygw/BGW-2.0.0/Common/ |
| H A D | periodic_table.h | 12 double rcov; member
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xtb_types.F | 52 REAL(KIND=dp) :: rcov !covalent radius component
177 … rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, & argument
189 … REAL(KIND=dp), INTENT(OUT), OPTIONAL :: rcut, rcov, kx, eta, xgamma, alpha, zneff local
263 … rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, & argument
274 … REAL(KIND=dp), INTENT(IN), OPTIONAL :: rcut, rcov, kx, eta, xgamma, alpha, zneff local
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| H A D | qs_dispersion_types.F | 60 REAL(KIND=dp), DIMENSION(:), POINTER :: rcov !covalent radii component
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xtb_types.F | 52 REAL(KIND=dp) :: rcov !covalent radius component
177 … rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, & argument
189 … REAL(KIND=dp), INTENT(OUT), OPTIONAL :: rcut, rcov, kx, eta, xgamma, alpha, zneff local
263 … rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, & argument
274 … REAL(KIND=dp), INTENT(IN), OPTIONAL :: rcut, rcov, kx, eta, xgamma, alpha, zneff local
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| H A D | qs_dispersion_types.F | 60 REAL(KIND=dp), DIMENSION(:), POINTER :: rcov !covalent radii component
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| /dports/math/R-cran-robustbase/robustbase/R/ |
| H A D | OGK.R | 58 rcov = covGK, weight.fn = hard.rejection, argument
146 rcov = deparse(substitute(rcov)), nameattr
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| /dports/science/openmx/openmx3.8/source/ |
| H A D | DFTD3vdW_init.c | 30 double rcov[95]; in DFTD3vdW_init() local
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| /dports/science/gabedit/GabeditSrc251_300720/utils/Others/ |
| H A D | createElementProp.c | 126 float rcov; in main() local
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| H A D | old.c | 110 float rcov; in main() local
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| H A D | createIsotopFunctions.c | 126 double rcov; in main() local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
| H A D | nwxc_vdw3a.F | 1438 subroutine edisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, argument
1613 subroutine adisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, argument
1868 subroutine gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, argument
2456 subroutine ncoord(natoms,rcov,iz,xyz,cn,cn_thr) argument
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| /dports/science/xtb/xtb-6.4.1/src/disp/ |
| H A D | coordinationnumber.f90 | 207 & rcov, en, cn, dcndr, dcndL) argument
231 real(wp), intent(in) :: rcov(:) local
350 & rcov, en, cn, dcndr, dcndL) argument
374 real(wp), intent(in) :: rcov(:) local
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| /dports/science/xtb/xtb-6.4.1/src/gfnff/ |
| H A D | data.f90 | 96 real(wp), allocatable :: rcov(:) component
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| /dports/misc/vxl/vxl-3.3.2/contrib/brl/bbas/vsph/ |
| H A D | vsph_sph_cover_2d.cxx | 105 vsph_sph_cover_2d rcov; in transform() local
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | atomic_kind_types.F | 141 rcov, rvdw, z, qeff, apol, cpol, mm_radius, & argument
152 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: rcov, rvdw local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | atomic_kind_types.F | 141 rcov, rvdw, z, qeff, apol, cpol, mm_radius, & argument
152 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: rcov, rvdw local
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| /dports/science/v_sim/v_sim-3.8.0/lib/plug-ins/xsf/ |
| H A D | xsf.c | 290 float rcov, f[3]; in read_coords() local
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| /dports/science/octopus/octopus-10.5/external_libs/dftd3/ |
| H A D | core.f90 | 772 subroutine edisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, & argument
777 real(wp) rs6,rs8,rs10,alp6,alp8,alp10,rcov(max_elem) local
939 real(wp) g(3,*),s6,s18,rcov(max_elem) local
1536 subroutine ncoord(natoms,rcov,iz,xyz,cn,cn_thr) argument
1538 real(wp) xyz(3,*),cn(*),rcov(94) local
2443 subroutine pbcncoord(natoms,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) argument
2445 real(wp),intent(in) :: rcov(94) local
2493 & rcov,rs6,rs8,rs10,alp6,alp8,alp10,version,noabc,& argument
2496 real(wp) r2r4(max_elem),rcov(max_elem) local
3147 & rcov,s6,s18,rs6,rs8,rs10,alp6,alp8,alp10,noabc,num,& argument
[all …]
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| /dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/ |
| H A D | core.f90 | 765 subroutine edisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, & argument
772 real(wp) rs6,rs8,alp6,alp8,rcov(max_elem) local
934 real(wp) g(3,*),s6,s18,rcov(max_elem) local
1499 subroutine ncoord(natoms,rcov,iz,xyz,cn,cn_thr) argument
1502 real(wp), intent(in) :: rcov(94), xyz(:,:) local
2404 subroutine pbcncoord(natoms,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) argument
2406 real(wp),intent(in) :: rcov(94) local
2452 & rcov,rs6,rs8,alp6,alp8,version,noabc,& argument
2456 real(wp) r2r4(max_elem),rcov(max_elem) local
3084 & rcov,s6,s18,rs6,rs8,alp6,alp8,noabc,num,& argument
[all …]
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| /dports/science/v_sim/v_sim-3.8.0/lib/plug-ins/cube/ |
| H A D | cube.c | 256 float rcov, trash; in read_coords() local
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| /dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/prg/ |
| H A D | extras.f90 | 133 subroutine adisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, & argument
141 real(wp) c6ab(max_elem,max_elem,maxc,maxc,3),rcov(max_elem) local
1200 subroutine checkrcov(n,iz,rcov,xyz) argument
1204 real(wp) rcov(94),dx,dy,dz,thr,xyz(3,*),r local
1485 subroutine pbccheckrcov(n,iz,rcov,xyz,lat) argument
1489 real(wp) rcov(94),dx,dy,dz,thr,xyz(3,*),r,lat(3,3),tau(3) local
1557 & rcov,rs6,rs8,alp6,alp8,version,autokcal,& argument
1563 real(wp) c6ab(max_elem,max_elem,maxc,maxc,3),rcov(max_elem) local
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