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/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/
H A Dnucdd_calc.F49 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 …]
H A Dhess_print.F29 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/
H A Dnucdd_calc.F49 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 …]
H A Dhess_print.F29 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 …]
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/
H A DBackflow_ee.h305 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/
H A Dnwxc_vdw3d.F35667 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3d.F35664 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_vdw3d.F35664 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/
H A Dnwpwxc_vdw3d.F35664 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-OLD/
H A Dnwpwxc_vdw3d.F35667 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 …]
H A Dnwpwxc_vdw3a.F717 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/
H A Dnwxc_vdw3d.F35667 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 …]
H A Dnwxc_vdw3a.F713 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 …]
H A Dnwxc_vdw3.F708 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 …]
/dports/science/qmcpack/qmcpack-3.11.0/src/Particle/
H A DSoaDistanceTableAB.h113 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 …]
H A DSoaDistanceTableAA.h125 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 …]
/dports/science/octopus/octopus-10.5/external_libs/dftd3/
H A Dcore.f901053 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/
H A Dcore.f901057 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 …]
/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/
H A Dcore.f901049 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 …]
/dports/science/xtb/xtb-6.4.1/src/solv/
H A Dcm5.f9089 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 …]
/dports/science/xtb/xtb-6.4.1/src/gfnff/
H A Dgdisp0.f90170 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/leps/
H A Dleps_gradient.F177 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/leps/
H A Dleps_gradient.F177 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 …]
/dports/science/xtb/xtb-6.4.1/src/disp/
H A Ddftd3.f139 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 …]
/dports/science/xtb/xtb-6.4.1/src/main/
H A Dgeometry.f90228 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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