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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3a.F1337 rs6=1.094
1340 rs6=1.139
1343 rs6=0.892
1346 rs6=0.923
1349 rs6=1.217
1352 rs6=1.345
1355 rs6=1.224
1533 rs6=1.1d0
1584 rs6=0
1675 a1=rs6
[all …]
H A Dnwpwxc_vdw3a.F.old777 write(*,'('' rs6 :'',f10.4)') rs6
1170 rs6=1.094
1173 rs6=1.139
1176 rs6=0.892
1179 rs6=0.923
1182 rs6=1.217
1185 rs6=1.345
1366 rs6=1.1d0
1423 rs6=0
1485 a1=rs6
[all …]
H A Dnwpwxc_vdw3c.F277 real*8 rs6,rs8,rs10,alp6,alp8,alp10
318 a1=rs6
416 tmp=rs6*rr
422 tmp=(r/(rs6*R0))+rs8*R0
477 tmp=rs6*rr
483 tmp=(r/(rs6*R0))+rs8*R0
1232 R0=r0ab(iz(jat),iz(iat))*rs6
1397 t6 = (r/(rs6*R0))**(-alp6)
1567 a1 =rs6
2669 tmp=rs6*rr
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/
H A Dnwpwxc_vdw3a.F1326 rs6=1.094
1329 rs6=1.139
1332 rs6=0.892
1335 rs6=0.923
1338 rs6=1.217
1341 rs6=1.345
1344 rs6=1.224
1522 rs6=1.1d0
1573 rs6=0
1664 a1=rs6
[all …]
H A Dnwpwxc_vdw3c.F277 real*8 rs6,rs8,rs10,alp6,alp8,alp10
318 a1=rs6
416 tmp=rs6*rr
422 tmp=(r/(rs6*R0))+rs8*R0
477 tmp=rs6*rr
483 tmp=(r/(rs6*R0))+rs8*R0
1232 R0=r0ab(iz(jat),iz(iat))*rs6
1386 t6 = (r/(rs6*R0))**(-alp6)
1554 a1 =rs6
2573 tmp=rs6*rr
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/
H A Dnwpwxc_vdw3a.F1170 rs6=1.094
1173 rs6=1.139
1176 rs6=0.892
1179 rs6=0.923
1182 rs6=1.217
1185 rs6=1.345
1188 rs6=1.224
1366 rs6=1.1d0
1423 rs6=0
1485 a1=rs6
[all …]
H A Dnwpwxc_vdw3c.F311 real*8 rs6,rs8,rs10,alp6,alp8,alp10
349 a1=rs6
445 tmp=rs6*rr
499 tmp=rs6*rr
1145 R0=r0ab(iz(jat),iz(iat))*rs6
1183 R0=r0ab(iz(jat),iz(iat))*rs6
1308 t6 = (r/(rs6*R0))**(-alp6)
1391 t6 = (r/(rs6*R0))**(-alp6)
1701 a1 =rs6
2289 tmp=rs6*rr
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/
H A Dnwxc_vdw3a.F1161 rs6=1.094
1164 rs6=1.139
1167 rs6=0.892
1170 rs6=0.923
1173 rs6=1.217
1176 rs6=1.345
1179 rs6=1.224
1357 rs6=1.1d0
1414 rs6=0
1475 a1=rs6
[all …]
H A Dnwxc_vdw3.F1144 rs6=1.094
1147 rs6=1.139
1150 rs6=0.892
1153 rs6=0.923
1156 rs6=1.217
1340 rs6=1.1d0
1397 rs6=0
1448 a1=rs6
2119 a1 =rs6
4514 a1=rs6
[all …]
H A Dnwxc_vdw3c.F309 real*8 rs6,rs8,rs10,alp6,alp8,alp10
347 a1=rs6
443 tmp=rs6*rr
497 tmp=rs6*rr
1137 R0=r0ab(iz(jat),iz(iat))*rs6
1175 R0=r0ab(iz(jat),iz(iat))*rs6
1300 t6 = (r/(rs6*R0))**(-alp6)
1380 t6 = (r/(rs6*R0))**(-alp6)
1689 a1 =rs6
2270 tmp=rs6*rr
[all …]
/dports/science/octopus/octopus-10.5/external_libs/dftd3/
H A Dcore.f90288 rs6 =0.3946
292 rs6 =0.4298
296 rs6 =0.5238
300 rs6 =0.1820
336 rs6 =0.383
471 rs6=0.3563
728 rs6=1.1d0
800 a1=rs6
1184 a1 =rs6
2528 a1=rs6
[all …]
H A Dapi.f9062 real(wp) :: s6, rs6, s18, rs18, alp component
131 call setfuncpar(func, this%version, tz, this%s6, this%rs6, this%s18, &
156 this%rs6 = pars(2)
182 real(wp) :: s6, s18, rs6, rs8, rs10, alp6, alp8, alp10 local
188 rs6 = this%rs6
195 & r2r4, this%r0ab, rcov, rs6, rs8, rs10, alp6, alp8, alp10, &
208 & this%r0ab, rcov, s6, s18, rs6, rs8, rs10, alp6, alp8, alp10, &
235 real(wp) :: s6, s18, rs6, rs8, rs10, alp6, alp8, alp10 local
249 rs6 = this%rs6
261 & r2r4, this%r0ab, rcov, rs6, rs8, rs10, alp6, alp8, alp10, &
[all …]
/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/
H A Dcore.f90282 rs6 =0.3946
286 rs6 =0.4298
290 rs6 =0.5238
294 rs6 =0.1820
330 rs6 =0.383
465 rs6=0.3563
722 rs6=1.1d0
795 a1=rs6
1168 a1 =rs6
2486 a1=rs6
[all …]
H A Dapi.f9062 real(wp) :: s6, rs6, s18, rs18, alp component
130 call setfuncpar(func, this%version, tz, this%s6, this%rs6, this%s18, &
155 this%rs6 = pars(2)
181 real(wp) :: s6, s18, rs6, rs8, alp6, alp8 local
187 rs6 = this%rs6
192 & r2r4, this%r0ab, rcov, rs6, rs8, alp6, alp8, &
205 & this%r0ab, rcov, s6, s18, rs6, rs8, alp6, alp8, &
232 real(wp) :: s6, s18, rs6, rs8, alp6, alp8 local
246 rs6 = this%rs6
256 & r2r4, this%r0ab, rcov, rs6, rs8, alp6, alp8, &
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/
H A Dcore.f90287 rs6 =0.3946
291 rs6 =0.4298
295 rs6 =0.5238
299 rs6 =0.1820
335 rs6 =0.383
470 rs6=0.3563
727 rs6=1.1d0
799 a1=rs6
1188 a1 =rs6
2533 a1=rs6
[all …]
H A Dapi.f9064 real(wp) :: s6, rs6, s18, rs18, alp component
136 call setfuncpar(func, this%version, tz, this%s6, this%rs6, this%s18, &
161 this%rs6 = pars(2)
187 real(wp) :: s6, s18, rs6, rs8, rs10, alp6, alp8, alp10 local
193 rs6 = this%rs6
200 & r2r4, this%r0ab, rcov, rs6, rs8, rs10, alp6, alp8, alp10, &
213 & this%r0ab, rcov, s6, s18, rs6, rs8, rs10, alp6, alp8, alp10, &
240 real(wp) :: s6, s18, rs6, rs8, rs10, alp6, alp8, alp10 local
254 rs6 = this%rs6
266 & r2r4, this%r0ab, rcov, rs6, rs8, rs10, alp6, alp8, alp10, &
[all …]
H A Ddftd3_qe.f9067 real(wp) :: s6, s18, rs6, rs8, rs10, alp6, alp8, alp10 local
75 rs6 = this%rs6
89 & r2r4, this%r0ab, rcov, s6, s18, rs6, rs8, rs10, alp6, alp8, alp10, &
/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/prg/
H A Dmain.f9073 real(wp) rs6, rs8, s6, s18, alp6, alp8, rs18, alp variable
316 call rdpar (dtmp,version,s6,s18,rs6,rs18,alp)
409 dum=rs6*0.5*autoang*sqrt(c8/c6)
480 & rcov,rs6,rs8,alp6,alp8,version,noabc, &
540 & rs6,rs8,alp6,alp8,version,noabc, &
582 write(*,'('' rs6 :'',f10.4)') rs6
591 write(*,'('' a1 :'',F10.4)') rs6
598 write(*,'('' rs6 :'',f10.4)') rs6
647 & rs6,rs8,alp6,alp8,version,autokcal, &
668 & s6,s18,rs6,rs8,alp6,alp8,noabc,rthr, &
[all …]
H A Dextras.f9070 subroutine rdpar(dtmp,version,s6,s18,rs6,rs18,alp) argument
71 real(wp) s6,s18,rs6,rs18,alp local
81 rs6=0
93 rs6 =xx(2)
117 rs6 =xx(2)
134 & rs6,rs8,alp6,alp8,version,autokcal, & argument
222 tmp=rs6*rr
228 tmp=(r/(rs6*R0))+rs8*R0
257 rvdw=rs6*R0+rs8
1658 tmp=rs6*rr
[all …]
/dports/science/siesta/siesta-4.1.5/Src/
H A Dm_trialorbitalclass.f90127 real(dp), parameter :: rs6 = 1.0_dp/dsqrt(6.0_dp) local
195 sp2_1(x,y,z) = rs3 * s(x,y,z) - rs6 * px(x,y,z) + rs2 * py(x,y,z)
196 sp2_2(x,y,z) = rs3 * s(x,y,z) - rs6 * px(x,y,z) - rs2 * py(x,y,z)
197 sp2_3(x,y,z) = rs3 * s(x,y,z) + rs6 * px(x,y,z) * 2.0_dp
208 sp3d_1(x,y,z) = rs3 * s(x,y,z) - rs6 * px(x,y,z) + rs2 * py(x,y,z)
209 sp3d_2(x,y,z) = rs3 * s(x,y,z) - rs6 * px(x,y,z) - rs2 * py(x,y,z)
210 sp3d_3(x,y,z) = rs3 * s(x,y,z) + rs6 * px(x,y,z) * 2.0_dp
219 sp3d2_1(x,y,z) = rs6 * s(x,y,z) - rs2 * px(x,y,z) - rs12 * dz2(x,y,z) + &
227 sp3d2_5(x,y,z) = rs6 * s(x,y,z) - rs2 * pz(x,y,z) + rs3 * dz2(x,y,z)
228 sp3d2_6(x,y,z) = rs6 * s(x,y,z) + rs2 * pz(x,y,z) + rs3 * dz2(x,y,z)
[all …]
/dports/security/ipv6toolkit/ipv6toolkit-v2.0/
H A DGNUmakefile51 SBINTOOLS= blackhole6 flow6 frag6 icmp6 jumbo6 na6 ni6 ns6 path6 ra6 rd6 rs6 scan6 script6 tcp6 udp6
94 rs6: $(SRCPATH)/rs6.c $(SRCPATH)/rs6.h $(SRCPATH)/ipv6toolkit.h $(LIBS) $(SRCPATH)/libipv6.h target
95 $(CC) $(CPPFLAGS) $(CFLAGS) -o rs6 $(SRCPATH)/rs6.c $(LIBS) $(LDFLAGS)
168 install -m 0755 -f $(SBINPATH) rs6
198 install -m 0644 -f $(MANPATH)/man1 manuals/rs6.1
225 rm -f $(SBINPATH)/rs6
249 rm -f $(MANPATH)/man1/rs6.1
H A DMakefile44 SBINTOOLS= blackhole6 flow6 frag6 icmp6 jumbo6 na6 ni6 ns6 path6 ra6 rd6 rs6 scan6 script6 tcp6 udp6
87 rs6: $(SRCPATH)/rs6.c $(SRCPATH)/rs6.h $(SRCPATH)/ipv6toolkit.h $(LIBS) $(SRCPATH)/libipv6.h target
88 $(CC) $(CPPFLAGS) $(CFLAGS) -o rs6 $(SRCPATH)/rs6.c $(LIBS) $(LDFLAGS)
157 rm -f $(SBINPATH)/rs6
182 rm -f $(MANPATH)/man1/rs6.1
/dports/databases/p5-SQL-Abstract/SQL-Abstract-2.000001/examples/
H A Dbangdbic.pl54 my $rs6 = $rs->search({}, { '!select' => [ { -coalesce => [ { -ident => 'x' }, { -value => 7 } ] } …
56 warn ${$rs6->as_query}->[0]."\n";
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/
H A Dnwxc_vdw3c.F309 real*8 rs6,rs8,rs10,alp6,alp8,alp10
347 a1=rs6
443 tmp=rs6*rr
497 tmp=rs6*rr
1137 R0=r0ab(iz(jat),iz(iat))*rs6
1175 R0=r0ab(iz(jat),iz(iat))*rs6
1300 t6 = (r/(rs6*R0))**(-alp6)
1380 t6 = (r/(rs6*R0))**(-alp6)
1689 a1 =rs6
2270 tmp=rs6*rr
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3c.F277 real*8 rs6,rs8,rs10,alp6,alp8,alp10
318 a1=rs6
416 tmp=rs6*rr
422 tmp=(r/(rs6*R0))+rs8*R0
477 tmp=rs6*rr
483 tmp=(r/(rs6*R0))+rs8*R0
1232 R0=r0ab(iz(jat),iz(iat))*rs6
1397 t6 = (r/(rs6*R0))**(-alp6)
1567 a1 =rs6
2669 tmp=rs6*rr
[all …]

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