/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_vdw3a.F | 1337 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 D | nwpwxc_vdw3a.F.old | 777 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 D | nwpwxc_vdw3c.F | 277 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 D | nwpwxc_vdw3a.F | 1326 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 D | nwpwxc_vdw3c.F | 277 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 D | nwpwxc_vdw3a.F | 1170 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 D | nwpwxc_vdw3c.F | 311 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 D | nwxc_vdw3a.F | 1161 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 D | nwxc_vdw3.F | 1144 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 D | nwxc_vdw3c.F | 309 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 D | core.f90 | 288 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 D | api.f90 | 62 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 D | core.f90 | 282 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 D | api.f90 | 62 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 D | core.f90 | 287 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 D | api.f90 | 64 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 D | dftd3_qe.f90 | 67 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 D | main.f90 | 73 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 D | extras.f90 | 70 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 D | m_trialorbitalclass.f90 | 127 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 D | GNUmakefile | 51 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 D | Makefile | 44 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 D | bangdbic.pl | 54 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 D | nwxc_vdw3c.F | 309 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 D | nwpwxc_vdw3c.F | 277 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 …]
|