/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/ |
H A D | nucdd_calc.F | 49 dde(ixyz,jat,ixyz,jat)=dde(ixyz,jat,ixyz,jat)+dum1 54 dde(1,iat,2,jat)=dde(1,iat,2,jat)-dum1 55 dde(2,iat,1,jat)=dde(2,iat,1,jat)-dum1 56 dde(1,jat,2,jat)=dde(1,jat,2,jat)+dum1 57 dde(2,jat,1,jat)=dde(2,jat,1,jat)+dum1 67 dde(1,iat,3,jat)=dde(1,iat,3,jat)-dum1 68 dde(3,iat,1,jat)=dde(3,iat,1,jat)-dum1 69 dde(1,jat,3,jat)=dde(1,jat,3,jat)+dum1 70 dde(3,jat,1,jat)=dde(3,jat,1,jat)+dum1 82 dde(2,jat,3,jat)=dde(2,jat,3,jat)+dum1 [all …]
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H A D | hess_print.F | 29 do jat=1 ,na 30 write(luout,*) 'Atoms =', iat,jat 31 xx=hessian(1,iat,1,jat) 32 xy=hessian(1,iat,2,jat) 33 xz=hessian(1,iat,3,jat) 34 yx=hessian(2,iat,1,jat) 35 yy=hessian(2,iat,2,jat) 36 yz=hessian(2,iat,3,jat) 37 zx=hessian(3,iat,1,jat) 38 zy=hessian(3,iat,2,jat) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/ |
H A D | nucdd_calc.F | 49 dde(ixyz,jat,ixyz,jat)=dde(ixyz,jat,ixyz,jat)+dum1 54 dde(1,iat,2,jat)=dde(1,iat,2,jat)-dum1 55 dde(2,iat,1,jat)=dde(2,iat,1,jat)-dum1 56 dde(1,jat,2,jat)=dde(1,jat,2,jat)+dum1 57 dde(2,jat,1,jat)=dde(2,jat,1,jat)+dum1 67 dde(1,iat,3,jat)=dde(1,iat,3,jat)-dum1 68 dde(3,iat,1,jat)=dde(3,iat,1,jat)-dum1 69 dde(1,jat,3,jat)=dde(1,jat,3,jat)+dum1 70 dde(3,jat,1,jat)=dde(3,jat,1,jat)+dum1 82 dde(2,jat,3,jat)=dde(2,jat,3,jat)+dum1 [all …]
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H A D | hess_print.F | 29 do jat=1 ,na 30 write(luout,*) 'Atoms =', iat,jat 31 xx=hessian(1,iat,1,jat) 32 xy=hessian(1,iat,2,jat) 33 xz=hessian(1,iat,3,jat) 34 yx=hessian(2,iat,1,jat) 35 yy=hessian(2,iat,2,jat) 36 yz=hessian(2,iat,3,jat) 37 zx=hessian(3,iat,1,jat) 38 zy=hessian(3,iat,2,jat) [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/ |
H A D | Backflow_ee.h | 305 for (int jat = 0; jat < iat; ++jat) in evaluate() local 317 hess = du * outerProduct(displ[jat], displ[jat]); in evaluate() 328 Amat(jat, jat) += hess; in evaluate() 335 Bmat_full(jat, jat) += grad; in evaluate() 645 for (int jat = 0; jat < iat; ++jat) in evaluateWithDerivatives() local 661 HessType op = outerProduct(displ[jat], displ[jat]); in evaluateWithDerivatives() 673 Amat(jat, jat) += hess; in evaluateWithDerivatives() 682 Bmat_full(jat, jat) += grad; in evaluateWithDerivatives() 690 Xmat(la, iat, jat) -= (derivsju[prm][1] / dist[jat]) * op; in evaluateWithDerivatives() 699 Xmat(la, jat, iat) += Xmat(la, iat, jat); in evaluateWithDerivatives() [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
H A D | nwxc_vdw3d.F | 35667 jat=int(pars(kk+2)) 35673 maxci(jat)=max(maxci(jat),jadr) 35690 maxci(jat)=1 35707 maxci(jat)=1 35729 maxci(jat)=max(maxci(jat),jadr) 35745 maxci(jat)=1 35762 maxci(jat)=1 35780 maxci(jat)=1 35798 maxci(jat)=1 35817 maxci(jat)=max(maxci(jat),jadr) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_vdw3d.F | 35664 jat=int(pars(kk+2)) 35670 maxci(jat)=max(maxci(jat),jadr) 35687 maxci(jat)=1 35704 maxci(jat)=1 35726 maxci(jat)=max(maxci(jat),jadr) 35742 maxci(jat)=1 35759 maxci(jat)=1 35777 maxci(jat)=1 35795 maxci(jat)=1 35814 maxci(jat)=max(maxci(jat),jadr) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_vdw3d.F | 35664 jat=int(pars(kk+2)) 35670 maxci(jat)=max(maxci(jat),jadr) 35687 maxci(jat)=1 35704 maxci(jat)=1 35726 maxci(jat)=max(maxci(jat),jadr) 35742 maxci(jat)=1 35759 maxci(jat)=1 35777 maxci(jat)=1 35795 maxci(jat)=1 35814 maxci(jat)=max(maxci(jat),jadr) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/ |
H A D | nwpwxc_vdw3d.F | 35664 jat=int(pars(kk+2)) 35670 maxci(jat)=max(maxci(jat),jadr) 35687 maxci(jat)=1 35704 maxci(jat)=1 35726 maxci(jat)=max(maxci(jat),jadr) 35742 maxci(jat)=1 35759 maxci(jat)=1 35777 maxci(jat)=1 35795 maxci(jat)=1 35814 maxci(jat)=max(maxci(jat),jadr) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/ |
H A D | nwpwxc_vdw3d.F | 35667 jat=int(pars(kk+2)) 35673 maxci(jat)=max(maxci(jat),jadr) 35690 maxci(jat)=1 35707 maxci(jat)=1 35729 maxci(jat)=max(maxci(jat),jadr) 35745 maxci(jat)=1 35762 maxci(jat)=1 35780 maxci(jat)=1 35798 maxci(jat)=1 35817 maxci(jat)=max(maxci(jat),jadr) [all …]
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H A D | nwpwxc_vdw3a.F | 717 write(*,*) iat,jat,iz(jat),iz(iat),cn(iat),cn(jat) 1749 . iat,jat,iz(iat),iz(jat),c6,c8, 1988 g(1,jat)=g(1,jat)-gx2*c6 1989 g(2,jat)=g(2,jat)-gy2*c6 1990 g(3,jat)=g(3,jat)-gz2*c6 2067 > mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, 2155 g(:,jat)=g(:,jat)-drij(nwpwxc_lin(iat,jat))*rij/r 2197 > mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, 2276 g(:,jat)=g(:,jat)-drij(nwpwxc_lin(iat,jat))*rij/r 2566 maxci(jat)=max(maxci(jat),jadr) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
H A D | nwxc_vdw3d.F | 35667 jat=int(pars(kk+2)) 35673 maxci(jat)=max(maxci(jat),jadr) 35690 maxci(jat)=1 35707 maxci(jat)=1 35729 maxci(jat)=max(maxci(jat),jadr) 35745 maxci(jat)=1 35762 maxci(jat)=1 35780 maxci(jat)=1 35798 maxci(jat)=1 35817 maxci(jat)=max(maxci(jat),jadr) [all …]
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H A D | nwxc_vdw3a.F | 713 write(*,*) iat,jat,iz(jat),iz(iat),cn(iat),cn(jat) 1738 . iat,jat,iz(iat),iz(jat),c6,c8, 1975 g(1,jat)=g(1,jat)-gx2*c6 1976 g(2,jat)=g(2,jat)-gy2*c6 1977 g(3,jat)=g(3,jat)-gz2*c6 2053 > mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, 2141 g(:,jat)=g(:,jat)-drij(lin(iat,jat))*rij/r 2182 > mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, 2261 g(:,jat)=g(:,jat)-drij(lin(iat,jat))*rij/r 2550 maxci(jat)=max(maxci(jat),jadr) [all …]
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H A D | nwxc_vdw3.F | 708 write(*,*) iat,jat,iz(jat),iz(iat),cn(iat),cn(jat) 1995 . mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, 2107 g(:,jat)=g(:,jat)-drij(lin(iat,jat))*rij/r 2149 . mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, 2281 g(:,jat)=g(:,jat)-drij(lin(iat,jat))*rij/r 2589 jat=jat-100 5435 . mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, 5575 . lin(jat,jat)) 5889 . mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, 6019 . lin(jat,jat)) [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/Particle/ |
H A D | SoaDistanceTableAB.h | 113 for (int jat = 0; jat < N_targets; ++jat) in get_neighbors() local 118 jid[nn] = jat; in get_neighbors() 133 for (int jat = 0; jat < N_sources; ++jat) in get_first_neighbor() local 134 if (temp_r_[jat] < min_dist) in get_first_neighbor() 136 min_dist = temp_r_[jat]; in get_first_neighbor() 137 index = jat; in get_first_neighbor() 147 for (int jat = 0; jat < N_sources; ++jat) in get_first_neighbor() local 148 if (distances_[iat][jat] < min_dist) in get_first_neighbor() 150 min_dist = distances_[iat][jat]; in get_first_neighbor() 151 index = jat; in get_first_neighbor() [all …]
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H A D | SoaDistanceTableAA.h | 125 for (int jat = 0; jat < N_targets; ++jat) in get_first_neighbor() local 126 if (temp_r_[jat] < min_dist && jat != iat) in get_first_neighbor() 128 min_dist = temp_r_[jat]; in get_first_neighbor() 129 index = jat; in get_first_neighbor() 136 for (int jat = 0; jat < N_targets; ++jat) in get_first_neighbor() local 137 if (distances_[iat][jat] < min_dist && jat != iat) in get_first_neighbor() 139 min_dist = distances_[iat][jat]; in get_first_neighbor() 140 index = jat; in get_first_neighbor() 171 void updatePartial(IndexType jat, bool from_temp) override in updatePartial() 175 const int nupdate = getAlignedSize<T>(jat); in updatePartial() [all …]
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/dports/science/octopus/octopus-10.5/external_libs/dftd3/ |
H A D | core.f90 | 1053 g(1,jat)=g(1,jat)-gx2*c6 1054 g(2,jat)=g(2,jat)-gy2*c6 1055 g(3,jat)=g(3,jat)-gz2*c6 1096 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, & 1211 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, & 1380 g(:,jat)=g(:,jat)-x1*rij/r 3508 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat,& 3698 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat,& 4558 g(:,jat)=g(:,jat)-vec 4693 maxci(jat)=max(maxci(jat),jadr) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/ |
H A D | core.f90 | 1057 g(1,jat)=g(1,jat)-gx2*c6 1058 g(2,jat)=g(2,jat)-gy2*c6 1059 g(3,jat)=g(3,jat)-gz2*c6 1100 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, & 1215 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, & 1384 g(:,jat)=g(:,jat)-x1*rij/r 3523 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat,& 3713 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat,& 4573 g(:,jat)=g(:,jat)-vec 4711 maxci(jat)=max(maxci(jat),jadr) [all …]
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/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/ |
H A D | core.f90 | 1049 g(1,jat)=g(1,jat)-gx2*c6 1050 g(2,jat)=g(2,jat)-gy2*c6 1051 g(3,jat)=g(3,jat)-gz2*c6 1090 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat), & 1194 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat), & 1354 g(:,jat)=g(:,jat)-x1*rij/r 3432 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),& 3610 & mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),& 4433 g(:,jat)=g(:,jat)-vec 4552 maxci(jat)=max(maxci(jat),jadr) [all …]
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/dports/science/xtb/xtb-6.4.1/src/solv/ |
H A D | cm5.f90 | 89 do jat=iat+1,mz 90 d(iat,jat)=a0(iat)-a0(jat) 102 do jat=iat+1,mz 103 d(jat,iat)=-d(iat,jat) 113 do jat=1,iat-1 115 pij = d(at(iat),at(jat)) 116 pji = d(at(jat),at(iat)) 122 cm5(jat) = cm5(jat) + bkk * pji 124 dcm5dr(:,jat,jat) = dcm5dr(:,jat,jat) + bkkda * rab * pji 125 dcm5dr(:,iat,jat) = dcm5dr(:,iat,jat) - bkkda * rab * pji [all …]
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/dports/science/xtb/xtb-6.4.1/src/gfnff/ |
H A D | gdisp0.f90 | 170 do jat = 1, iat 171 atj = atoms(jat) 183 c6(iat, jat) = dc6 218 do jat = 1, iat 219 atj = atoms(jat) 294 atj = at(jat) 317 if (iat /= jat) then 318 energies(jat) = energies(jat) + dE 319 dEdcn(jat) = dEdcn(jat) - dc6dcn(jat, iat) * disp 321 gradient(:, jat) = gradient(:, jat) - dG [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/leps/ |
H A D | leps_gradient.F | 177 integer i,j,jat local 223 do jat=1,n 224 vj(jat)=0.0 227 dr(i,j,jat)=0.0 228 dvk(i,j,jat)=0.0 229 dvj(i,j,jat)=0.0 273 do jat=1,n 299 do jat=1,n 301 grad(j,jat)=( dvk(1,j,jat)+dvk(2,j,jat)+dvk(3,j,jat) 334 do jat=1,n [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/leps/ |
H A D | leps_gradient.F | 177 integer i,j,jat local 223 do jat=1,n 224 vj(jat)=0.0 227 dr(i,j,jat)=0.0 228 dvk(i,j,jat)=0.0 229 dvj(i,j,jat)=0.0 273 do jat=1,n 299 do jat=1,n 301 grad(j,jat)=( dvk(1,j,jat)+dvk(2,j,jat)+dvk(3,j,jat) 334 do jat=1,n [all …]
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/dports/science/xtb/xtb-6.4.1/src/disp/ |
H A D | dftd3.f | 139 do jat=1,iat-1 152 & number_of_references(iz(jat)),cn(iat),cn(jat), 153 & iz(iat),iz(jat),iat,jat,c6,dc6iji,dc6ijj) 212 dc6i(jat)=dc6i(jat)+dc6_rest*dc6ijj 297 dc9=dc6ij(jat,iat)/c6abc(linij)+dc6ij(jat,kat)/c6abc(linjk) 299 dc6i(jat)=dc6i(jat)+dc6_rest*dc9 319 do jat=1,iat-1 335 g(:,jat)=g(:,jat)-x1*rij/r 338 dcnij(:,jat,jat)=dcnij(:,jat,jat)+dcn*rij/r 542 & number_of_references(iz(jat)),cn(iat),cn(jat), [all …]
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/dports/science/xtb/xtb-6.4.1/src/main/ |
H A D | geometry.f90 | 228 jat,toSymbol(jat),iat,toSymbol(iat),bond(jat,iat),dist(jat,iat)*autoaa, & 385 ndel(iat,jat) = ndel(iat,jat)+1 400 ndel(jat,iat) = ndel(jat,iat)+ndel(iat,jat) 401 ndel(iat,jat) = ndel(jat,iat) 405 distel(jat,iat) = (distel(iat,jat)+distel(jat,iat)) & 407 if (iat.eq.jat) distel(jat,iat) = distel(jat,iat)*0.5_wp 408 distel(iat,jat) = distel(jat,iat) 409 maxdel(jat,iat) = max(maxdel(iat,jat),maxdel(jat,iat)) 410 maxdel(iat,jat) = maxdel(jat,iat) 411 mindel(jat,iat) = min(mindel(iat,jat),mindel(jat,iat)) [all …]
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