| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
| H A D | nwxc_vdw3c.F | 144 subroutine pbcncoord(natoms,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) subroutine
151 real*8 k1,k2,k3
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
| H A D | nwxc_vdw3c.F | 144 subroutine pbcncoord(natoms,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) subroutine
151 real*8 k1,k2,k3
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| H A D | nwxc_vdw3.F | 4327 subroutine pbcncoord(natoms,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) subroutine
4334 real*8 k1,k2,k3
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| /dports/science/octopus/octopus-10.5/external_libs/dftd3/ |
| H A D | core.f90 | 2443 subroutine pbcncoord(natoms,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) subroutine
2444 integer,intent(in) :: natoms,iz(*)
2445 real(wp),intent(in) :: rcov(94)
2447 integer i,rep_cn(3)
2448 real(wp) xyz(3,*),cn(*),lat(3,3)
2450 integer iat,taux,tauy,tauz
2451 real(wp) dx,dy,dz,r,damp,xn,rr,rco,tau(3)
2452 real(wp), INTENT(IN) :: crit_cn
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| /dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/ |
| H A D | core.f90 | 2404 subroutine pbcncoord(natoms,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) subroutine
2405 integer,intent(in) :: natoms,iz(:)
2406 real(wp),intent(in) :: rcov(94)
2408 integer i,rep_cn(3)
2409 real(wp) xyz(3,*),cn(*),lat(3,3)
2411 integer iat,taux,tauy,tauz
2412 real(wp) dx,dy,dz,r,damp,xn,rr,rco,tau(3)
2413 real(wp), INTENT(IN) :: crit_cn
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/ |
| H A D | core.f90 | 2447 subroutine pbcncoord(natoms,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) subroutine
2448 integer,intent(in) :: natoms,iz(*)
2449 real(wp),intent(in) :: rcov(94)
2451 integer i,max_elem,rep_cn(3)
2452 real(wp) xyz(3,*),cn(*),lat(3,3)
2454 integer iat,taux,tauy,tauz
2455 real(wp) dx,dy,dz,r,damp,xn,rr,rco,tau(3)
2456 real(wp), INTENT(IN) :: crit_cn
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