Searched refs:r2abc (Results 1 – 9 of 9) sorted by relevance
| /dports/science/xtb/xtb-6.4.1/src/disp/ |
| H A D | dftd3.f | 81 real(wp) r2abc(n*(n+1)/2)
169 r2abc(linij)=r2
225 r2ij=r2abc(linij)
232 r2jk=r2abc(linjk)
233 r2ik=r2abc(linik)
277 r=dsqrt(r2abc(linik))
489 real(wp) r2abc(n*(n+1)/2)
549 r2abc(linij)=r2
560 r2ij=r2abc(linij)
566 r2jk=r2abc(linjk)
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
| H A D | nwpwxc_vdw3a.F | 2156 real*8 r2abc(n*(n+1)/2)
2175 r2abc = 0.0d0
2345 r2abc(linij)=r2
2422 r2abc(linij)=r2
2448 if (np.gt.1) call GA_DGOP(9+MSGDBL,r2abc,n*(n+1)/2,'+')
2466 r2ij=r2abc(linij)
2474 r2jk=r2abc(linjk)
2475 r2ik=r2abc(linik)
2519 r=dsqrt(r2abc(linik))
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/ |
| H A D | nwpwxc_vdw3a.F | 2145 real*8 r2abc(n*(n+1)/2)
2164 r2abc = 0.0d0
2334 r2abc(linij)=r2
2411 r2abc(linij)=r2
2437 if (np.gt.1) call GA_DGOP(9+MSGDBL,r2abc,n*(n+1)/2,'+')
2455 r2ij=r2abc(linij)
2463 r2jk=r2abc(linjk)
2464 r2ik=r2abc(linik)
2508 r=dsqrt(r2abc(linik))
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_dispersion_pairpot.F | 875 fdabc, fdmp, gnorm, gsrb, kgc8, nab, nabc, r0, r0ab, r2ab, r2abc, r2bc, r2ca, r6, r8, & local
1386 r2abc = r2ab*r2bc*r2ca
1387 IF (r2abc <= 0.001_dp) CYCLE
1389 IF (r2abc <= 0.01*rc2*rc2*rc2) THEN
1415 rabc = r2abc**(1._dp/6._dp)
1425 ang = 0.375_dp*s1*s2*s3/r2abc + 1.0_dp
1427 e9 = s9*fac*fdabc*c9*ang/r2abc**1.50d0
1438 de91 = s9*fac*dfdabc*c9*ang/r2abc**1.50d0
1440 dea = s9*fac*fdabc*c9/r2abc**2.50d0*0.75_dp
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_dispersion_pairpot.F | 1209 fdabc, fdmp, gnorm, gsrb, kgc8, nab, nabc, r0, r0ab, r2ab, r2abc, r2bc, r2ca, r6, r8, & local
1720 r2abc = r2ab*r2bc*r2ca
1721 IF (r2abc <= 0.001_dp) CYCLE
1723 IF (r2abc <= 0.01*rc2*rc2*rc2) THEN
1749 rabc = r2abc**(1._dp/6._dp)
1759 ang = 0.375_dp*s1*s2*s3/r2abc + 1.0_dp
1761 e9 = s9*fac*fdabc*c9*ang/r2abc**1.50d0
1772 de91 = s9*fac*dfdabc*c9*ang/r2abc**1.50d0
1774 dea = s9*fac*fdabc*c9/r2abc**2.50d0*0.75_dp
|
| /dports/science/octopus/octopus-10.5/external_libs/dftd3/ |
| H A D | core.f90 | 973 real(wp) r2abc(n*(n+1)/2) local
1153 r2abc(linij)=r2
1226 r2abc(linij)=r2
1264 r2ij=r2abc(linij)
1272 r2jk=r2abc(linjk)
1273 r2ik=r2abc(linik)
1317 r=dsqrt(r2abc(linik))
|
| /dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/ |
| H A D | core.f90 | 968 real(wp) r2abc(n*(n+1)/2) local
1143 r2abc(linij)=r2
1208 r2abc(linij)=r2
1245 r2ij=r2abc(linij)
1253 r2jk=r2abc(linjk)
1254 r2ik=r2abc(linik)
1296 r=dsqrt(r2abc(linik))
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/ |
| H A D | core.f90 | 977 real(wp) r2abc(n*(n+1)/2) local
1157 r2abc(linij)=r2
1230 r2abc(linij)=r2
1268 r2ij=r2abc(linij)
1276 r2jk=r2abc(linjk)
1277 r2ik=r2abc(linik)
1321 r=dsqrt(r2abc(linik))
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
| H A D | nwpwxc_vdw3a.patch | 904 + r2abc = 0.0d0
1010 + if (np.gt.1) call GA_DGOP(9+MSGDBL,r2abc,n*(n+1)/2,'+')
|