/dports/science/octopus/octopus-10.5/src/hamiltonian/ |
H A D | vdw_ts_low.c | 412 void fdamp (const double rr, const double r0ab, const double dd, const double sr, in fdamp() 493 double r0ab = cbrt(volume_ratio[ia])*r0_a + cbrt(volume_ratio[ib])*r0_b; in vdw_calculate() local
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
H A D | nwxc_vdw3c.F | 299 subroutine pbcedisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, argument 663 SUBROUTINE pbcthreebody(max_elem,xyz,lat,n,iz,repv,cc6ab,r0ab, argument 957 subroutine pbcgdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, argument 2169 subroutine pbcadisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, argument
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H A D | nwxc_vdw3b.F | 10 real*8 r0ab(4465) local 793 subroutine loadoldpar(autoang,max_elem,maxc,c6ab,r0ab,c6) argument 796 real*8 r0ab(max_elem,max_elem) local
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
H A D | nwxc_vdw3c.F | 299 subroutine pbcedisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, argument 663 SUBROUTINE pbcthreebody(max_elem,xyz,lat,n,iz,repv,cc6ab,r0ab, argument 957 subroutine pbcgdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, argument 2169 subroutine pbcadisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, argument
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H A D | nwxc_vdw3.F | 1421 subroutine edisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, argument 1569 subroutine adisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, argument 1824 subroutine gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, argument 2605 real*8 r0ab(4465) local 3388 subroutine loadoldpar(autoang,max_elem,maxc,c6ab,r0ab,c6) argument 3391 real*8 r0ab(max_elem,max_elem) local 4476 subroutine pbcedisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, argument 4799 SUBROUTINE pbcthreebody(max_elem,xyz,lat,n,iz,repv,cc6ab,r0ab, argument 5069 subroutine pbcgdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, argument 6263 subroutine pbcadisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, argument
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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
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H A D | nwxc_vdw3b.F | 10 real*8 r0ab(4465) local 793 subroutine loadoldpar(autoang,max_elem,maxc,c6ab,r0ab,c6) argument 796 real*8 r0ab(max_elem,max_elem) local
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/dports/science/openmx/openmx3.8/source/ |
H A D | DFTD3vdW_init.c | 32 double r0ab[95][95]; in DFTD3vdW_init() local
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/dports/science/xtb/xtb-6.4.1/src/disp/ |
H A D | dftd3.f | 657 real(wp) r0ab(4465) local
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/ |
H A D | nwpwxc_vdw3b.F | 10 real*8 r0ab(4465) local 793 subroutine nwpwxc_loadoldpar(autoang,max_elem,maxc,c6ab,r0ab,c6) argument 796 real*8 r0ab(max_elem,max_elem) local
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/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/prg/ |
H A D | main.f90 | 57 real(wp) r0ab(max_elem,max_elem) variable
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H A D | extras.f90 | 133 subroutine adisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, & argument 139 real(wp) r0ab(max_elem,max_elem),r2r4(*),s6 local 435 subroutine loadoldpar(autoang,max_elem,maxc,c6ab,r0ab,c6) argument 437 real(wp) r0ab(max_elem,max_elem) local 1556 subroutine pbcadisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,& argument 1561 real(wp) xyz(3,*),r0ab(max_elem,max_elem),r2r4(*),s6 local
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_dispersion_types.F | 59 REAL(KIND=dp), DIMENSION(:, :), POINTER :: r0ab component
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_dispersion_types.F | 59 REAL(KIND=dp), DIMENSION(:, :), POINTER :: r0ab component
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H A D | qs_dispersion_pairpot.F | 1209 fdabc, fdmp, gnorm, gsrb, kgc8, nab, nabc, r0, r0ab, r2ab, r2abc, r2bc, r2ca, r6, r8, & local 2283 REAL(KIND=dp), DIMENSION(4465) :: r0ab(4465) 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 776 real(wp) xyz(3,*),r0ab(max_elem,max_elem),r2r4(*) local 932 subroutine gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, & argument 937 real(wp) xyz(3,*),r0ab(max_elem,max_elem),r2r4(*) local 1591 real(wp) r0ab(4465) local 2492 subroutine pbcedisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,& argument 2502 real(wp) xyz(3,*),r0ab(max_elem,max_elem),lat(3,3) local 2815 & r0ab,eabc) argument 2832 REAL(WP),DIMENSION(max_elem,max_elem),INTENT(IN):: r0ab local 3146 subroutine pbcgdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,& argument [all …]
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H A D | api.f90 | 65 real(wp), allocatable :: r0ab(:,:), c6ab(:,:,:,:,:) component
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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 771 real(wp) r0ab(max_elem,max_elem),r2r4(*) local 925 subroutine gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, & argument 931 real(wp) r0ab(max_elem,max_elem),r2r4(*) local 1557 real(wp) :: r0ab(4465) local 2451 subroutine pbcedisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,& argument 2462 real(wp) r0ab(max_elem,max_elem),lat(3,3) local 2761 & r0ab,eabc) argument 2778 REAL(WP),DIMENSION(max_elem,max_elem),INTENT(IN):: r0ab local 3083 subroutine pbcgdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,& argument [all …]
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H A D | api.f90 | 65 real(wp), allocatable :: r0ab(:,:), c6ab(:,:,:,:,:) component
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_vdw3b.F | 12 real*8 r0ab(4465) local 795 subroutine nwpwxc_loadoldpar(autoang,max_elem,maxc,c6ab,r0ab,c6) argument 798 real*8 r0ab(max_elem,max_elem) local
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/ |
H A D | nwpwxc_vdw3b.F | 12 real*8 r0ab(4465) local 795 subroutine nwpwxc_loadoldpar(autoang,max_elem,maxc,c6ab,r0ab,c6) argument 798 real*8 r0ab(max_elem,max_elem) local
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_vdw3b.F | 12 real*8 r0ab(4465) local 795 subroutine nwpwxc_loadoldpar(autoang,max_elem,maxc,c6ab,r0ab,c6) argument 798 real*8 r0ab(max_elem,max_elem) local
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/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/ |
H A D | core.f90 | 771 subroutine edisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, & argument 775 real(wp) xyz(3,*),r0ab(max_elem,max_elem),r2r4(*) local 931 subroutine gdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, & argument 936 real(wp) xyz(3,*),r0ab(max_elem,max_elem),r2r4(*) local 1595 real(wp) r0ab(4465) local 2496 subroutine pbcedisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,& argument 2506 real(wp) xyz(3,*),r0ab(max_elem,max_elem),lat(3,3) local 2820 & r0ab,eabc) argument 2837 REAL(WP),DIMENSION(max_elem,max_elem),INTENT(IN):: r0ab local 3151 subroutine pbcgdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,& argument [all …]
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H A D | api.f90 | 67 real(wp), allocatable :: r0ab(:,:), c6ab(:,:,:,:,:) component
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/dports/science/jmol/jmol-14.32.7/src/org/jmol/minimize/forcefield/ |
H A D | ForceFieldMMFF.java | 1356 double r0ab = getR0(minBonds[o.data[ABI_IJ]]); in applyEmpiricalRules() local
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