| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/solvation/ |
| H A D | hnd_cosmo_lib.F | 1642 double precision zetai, zetaj, zetaij local
1706 zetaij=zetai*zetaj/sqrt(zetai**2+zetaj**2)
1708 aij=2.0d0*zetaij/sqrt(pi)
1710 aij=derf(zetaij*dij)/dij
1741 double precision zetai, zetaj, zetaij local
1783 zetaij=zetai*zetaj/sqrt(zetai**2+zetaj**2)
1789 a(ief,jef)=factor2*zetaij*(1d0 - (zetaij*dij)**2/3d0)
1791 a(ief,jef)=derf(zetaij*dij)/dij
1862 zetaij= factor/sqrt(zetai+zetaj)
1865 aij=factor2*zetaij*(1d0 - (zetaij*dij)**2/3d0)
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| H A D | hnd_coschg.F | 559 double precision zetai, zetaj, zetaij
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| /dports/science/xtb/xtb-6.4.1/src/xtb/ |
| H A D | hamiltonian.f90 | 194 real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly local
242 zetaij = (2 * sqrt(zi*zj)/(zi+zj))**hData%wExp
246 hav = 0.5_wp * km * (hii + hjj) * zetaij
422 real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly, dshpoly(3) local
467 zetaij = (2 * sqrt(zi*zj)/(zi+zj))**hData%wExp
472 hav = 0.5_wp * km * (hii + hjj) * zetaij * evtoau
527 HPij = km * zetaij * shpoly * Pij * sdq(1,jj,ii) * evtoau
622 real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly, dshpoly(3), dCN local
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| H A D | hamiltonian_gpu.f90 | 245 real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly local
307 zetaij = (2 * sqrt(zi*zj)/(zi+zj))**hData%wExp
311 hav = 0.5_wp * km * (hii + hjj) * zetaij
825 real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly, dshpoly(3)
880 zetaij = (2 * sqrt(zi*zj)/(zi+zj))**hData%wExp
885 hav = 0.5_wp * km * (hii + hjj) * zetaij * evtoau
1000 HPij = km * zetaij * shpoly * Pij * sdq(jj,ii,1) * evtoau
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/ |
| H A D | lal_tersoff_mod.cu | 282 __global acctyp4 * zetaij, in k_tersoff_mod_zeta() argument
406 zetaij[nbor_j-2*nbor_pitch] = zij; in k_tersoff_mod_zeta()
512 const __global acctyp4 *restrict zetaij, in k_tersoff_mod_three_center() argument
581 acctyp4 zeta_ij = zetaij[nbor_j-2*nbor_pitch]; in k_tersoff_mod_three_center()
676 const __global acctyp4 *restrict zetaij, in k_tersoff_mod_three_end() argument
785 acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch]; in k_tersoff_mod_three_end()
848 acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch]; in k_tersoff_mod_three_end()
890 const __global acctyp4 *restrict zetaij, in k_tersoff_mod_three_end_vatom() argument
1000 acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch]; in k_tersoff_mod_three_end_vatom()
1069 acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch]; in k_tersoff_mod_three_end_vatom()
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| H A D | lal_tersoff.cu | 287 __global acctyp2 * zetaij, in k_tersoff_zeta() argument
436 zetaij[nbor_j-2*nbor_pitch] = zij; in k_tersoff_zeta()
551 const __global acctyp2 *restrict zetaij, in k_tersoff_three_center() argument
631 acctyp2 zeta_ij = zetaij[nbor_j-2*nbor_pitch]; in k_tersoff_three_center()
725 const __global acctyp2 *restrict zetaij, in k_tersoff_three_end() argument
846 acctyp2 zeta_ji = zetaij[ijnum-2*nbor_pitch]; in k_tersoff_three_end()
909 numtyp prefactor_jk = zetaij[nbor_k-2*nbor_pitch].y; in k_tersoff_three_end()
947 const __global acctyp2 *restrict zetaij, in k_tersoff_three_end_vatom() argument
1068 acctyp2 zeta_ji = zetaij[ijnum-2*nbor_pitch]; in k_tersoff_three_end_vatom()
1139 numtyp prefactor_jk = zetaij[nbor_k-2*nbor_pitch].y; in k_tersoff_three_end_vatom()
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| H A D | lal_tersoff_zbl.cu | 301 __global acctyp4 * zetaij, in k_tersoff_zbl_zeta() argument
429 zetaij[nbor_j-2*nbor_pitch] = zij; in k_tersoff_zbl_zeta()
545 const __global acctyp4 *restrict zetaij, in k_tersoff_zbl_three_center() argument
612 acctyp4 zeta_ij = zetaij[nbor_j-2*nbor_pitch]; in k_tersoff_zbl_three_center()
703 const __global acctyp4 *restrict zetaij, in k_tersoff_zbl_three_end() argument
810 acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch]; in k_tersoff_zbl_three_end()
870 acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch]; in k_tersoff_zbl_three_end()
908 const __global acctyp4 *restrict zetaij, in k_tersoff_zbl_three_end_vatom() argument
1016 acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch]; in k_tersoff_zbl_three_end_vatom()
1083 acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch]; in k_tersoff_zbl_three_end_vatom()
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| /dports/science/xtb/xtb-6.4.1/src/ |
| H A D | peeq_module.f90 | 848 real(wp) :: zi,zj,zetaij local
914 zetaij = 2 * sqrt(zi*zj)/(zi+zj)
917 km = hData%kScale(jl-1,il-1) * hData%pairParam(ati,atj) * zetaij * enpoly
1040 real(wp) :: zi,zj,zetaij local
1110 zetaij = 2 * sqrt(zi*zj)/(zi+zj)
1113 km = hData%kScale(jl-1,il-1) * hData%pairParam(ati,atj) * zetaij * enpoly
1257 real(wp) :: zi,zj,zetaij local
1310 zetaij = 2 * sqrt(zi*zj)/(zi+zj)
1313 km = hData%kScale(jl-1,il-1) * hData%pairParam(ati,atj) * zetaij * enpoly
1491 real(wp) :: zi,zj,zetaij local
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| H A D | intgrad.f90 | 1307 real(wp) :: zi, zj, zetaij, km, hii, hjj, hav, shpoly
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/solvation/ |
| H A D | hnd_cosmo_lib.F | 2123 double precision zetai, zetaj, zetaij
3162 double precision zetai, zetaj, zetaij
3235 aij=2.0d0*zetaij/sqrt(pi)
3237 aij=util_erf(zetaij*dij)/dij
3269 double precision zetai, zetaj, zetaij
3310 zetaij=zetai*zetaj/sqrt(zetai**2+zetaj**2)
3316 a(ief,jef)=2.0d0*zetaij*sqrt(1.0d0/pi)
3318 a(ief,jef)=util_erf(zetaij*dij)/dij
3399 zetaij=zetai*zetaj/sqrt(zetai**2+zetaj**2)
3402 aij=2.0d0*zetaij*sqrt(1.0d0/pi)
[all …]
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