| /dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/prg/ |
| H A D | main.f90 | 91 real(wp) rthr,rthr2 variable
143 rthr2=1600.0d0
230 rthr2=xx(1)
231 rthr2=rthr2**2
270 cn_thr=rthr2
669 & numgrad,version,echo,g,gdsp,x,rthr2,fix)
|
| /dports/science/xtb/xtb-6.4.1/src/gfnff/ |
| H A D | generator.f90 | 44 real(wp) rthr2 component
|
| H A D | gfnff_param.f90 | 637 gen%rthr2 =1.00 ! decrease if a metal is present, larger values yield smaller CN
|
| H A D | gfnff_ini.f90 | 229 & gen%rthr,gen%rthr2,gen%linthr,mchar,hyb,itag,nbm,nbf,param,topo)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
| H A D | nwpwxc_vdw3a.F.old | 101 real*8 rthr,rthr2
258 c rthr2 influences the N^3 part of the gradient. When using
260 c (>1000 atoms) systems, rthr2 is crucial for speed:
264 rthr2=1600.0d0
349 c rthr2=xx(1)
350 c rthr2=rthr2**2
428 c rthr2=xx(1)
429 c rthr2=rthr2**2
467 cn_thr=rthr2
857 . numgrad,version,echo,g,gdsp,x,rthr2)
[all …]
|
| H A D | nwpwxc_vdw3a.F | 113 real*8 rthr,rthr2
277 rthr2=1600.0d0
404 cn_thr=rthr2
816 . numgrad,version,echo,g,gdsp,x,rthr2)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/ |
| H A D | nwpwxc_vdw3a.F | 101 real*8 rthr,rthr2
264 rthr2=1600.0d0
467 cn_thr=rthr2
857 . numgrad,version,echo,g,gdsp,x,rthr2)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
| H A D | nwxc_vdw3a.F | 101 real*8 rthr,rthr2
264 rthr2=1600.0d0
467 cn_thr=rthr2
848 . numgrad,version,echo,g,gdsp,x,rthr2)
|
| H A D | nwxc_vdw3.F | 101 real*8 rthr,rthr2
262 rthr2=1600.0d0
462 cn_thr=rthr2
841 . numgrad,version,echo,g,gdsp,x,rthr2)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/ |
| H A D | nwpwxc_vdw3a.F | 113 real*8 rthr,rthr2
273 rthr2=1600.0d0
400 cn_thr=rthr2
810 . numgrad,version,echo,g,gdsp,x,rthr2)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
| H A D | nwpwxc_vdw3a.patch | 219 - rthr2=xx(1)
220 - rthr2=rthr2**2
231 +c rthr2=xx(1)
232 +c rthr2=rthr2**2
519 +c . numgrad,version,echo,g,gdsp,x,rthr2,fix)
523 - . numgrad,version,echo,g,gdsp,x,rthr2,fix)
524 + . numgrad,version,echo,g,gdsp,x,rthr2)
|