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/dports/science/octopus/octopus-10.5/src/hamiltonian/
H A Dvdw_ts_low.c412 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/
H A Dnwxc_vdw3c.F299 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
H A Dnwxc_vdw3b.F10 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/
H A Dnwxc_vdw3c.F299 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
H A Dnwxc_vdw3.F1421 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
H A Dnwxc_vdw3a.F1438 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
H A Dnwxc_vdw3b.F10 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
/dports/science/openmx/openmx3.8/source/
H A DDFTD3vdW_init.c32 double r0ab[95][95]; in DFTD3vdW_init() local
/dports/science/xtb/xtb-6.4.1/src/disp/
H A Ddftd3.f657 real(wp) r0ab(4465) local
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/
H A Dnwpwxc_vdw3b.F10 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
/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/prg/
H A Dmain.f9057 real(wp) r0ab(max_elem,max_elem) variable
H A Dextras.f90133 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_dispersion_types.F59 REAL(KIND=dp), DIMENSION(:, :), POINTER :: r0ab component
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_dispersion_types.F59 REAL(KIND=dp), DIMENSION(:, :), POINTER :: r0ab component
H A Dqs_dispersion_pairpot.F1209 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
/dports/science/octopus/octopus-10.5/external_libs/dftd3/
H A Dcore.f90772 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 …]
H A Dapi.f9065 real(wp), allocatable :: r0ab(:,:), c6ab(:,:,:,:,:) component
/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/
H A Dcore.f90765 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 …]
H A Dapi.f9065 real(wp), allocatable :: r0ab(:,:), c6ab(:,:,:,:,:) component
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3b.F12 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/
H A Dnwpwxc_vdw3b.F12 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3b.F12 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/
H A Dcore.f90771 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 …]
H A Dapi.f9067 real(wp), allocatable :: r0ab(:,:), c6ab(:,:,:,:,:) component
/dports/science/jmol/jmol-14.32.7/src/org/jmol/minimize/forcefield/
H A DForceFieldMMFF.java1356 double r0ab = getR0(minBonds[o.data[ABI_IJ]]); in applyEmpiricalRules() local

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