/dports/science/xtb/xtb-6.4.1/src/ |
H A D | geoopt_driver.f90 | 22 & (env,mol,wfn,calc,egap,et,maxiter,maxcycle_in,etot,g,sigma, & 53 real(wp),intent(inout) :: egap 91 & egap,et,maxiter,printlevel-1,.false.,.false.,1.0_wp,etot,g,sigma,res) 98 & egap,et,maxiter,maxcycle_in,etot,g,sigma,tight,pr,fail) 104 & tight,maxcycle_in,etot,egap,g,sigma,printlevel,fail) 108 & tight,maxcycle_in,etot,egap,g,sigma,printlevel,fail) 138 & egap,et,maxiter,printlevel,.false.,.false.,1.0_wp,etot,g,sigma,res)
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H A D | getkopt.f90 | 40 & metaset,env,restart,mol,chk,calc,egap,et,maxiter,maxcycle,optlev,& 55 real(wp),intent(inout) :: egap 81 & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& 93 & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& 112 & calc,env,restart,mol,chk,egap,et,maxiter,maxcycle,optlev,& 126 real(wp),intent(inout) :: egap 144 & egap,etemp,maxiter,maxcycle,etot,g,sigma,optlev,.false.,.true.,fail)
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H A D | single.f90 | 44 & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,sigma,res) 50 real(wp),intent(inout) :: egap 63 call calc%singlepoint(env, mol, chk, prlevel, restart, etot, g, sigma, egap, res)
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H A D | modef.f90 | 60 real(wp) :: epot,et,egap local 159 & egap,et,maxiter,maxoptiter,ee,grd,sigma,optset%optlev, & 254 & egap,et,maxiter,0,.true.,.true.,1.0d0,e(nstep+1),grd,sigma,res) 296 & egap,et,maxiter,0,.true.,.false.,1.0d0,e(nstep-ss+1),grd,sigma,res) 300 & egap,et,maxiter,maxoptiter,e(nstep-ss+1),grd,sigma,optset%optlev, & 339 & egap,et,maxiter,0,.true.,.false.,1.0d0,e(nstep+ss+1),grd,sigma,res) 343 & egap,et,maxiter,maxoptiter,e(nstep+ss+1),grd,sigma,optset%optlev, & 457 & egap,et,maxiter,maxoptiter,ee,grd,sigma,optset%optlev, & 493 & egap,et,maxiter,maxoptiter,ee,grd,sigma,optset%optlev, &
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H A D | scan_driver.f90 | 46 real(wp) :: egap local 90 & egap,etemp,maxiter,maxcycle,etot,g,sigma,optlevel,pr,.true.,fail) 121 & egap,etemp,maxiter,maxcycle,etot,g,sigma,optlevel,pr,.true.,fail)
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H A D | mdoptim.f90 | 49 real(wp) :: epot,et,egap local 91 & egap,etemp,maxscciter,optset%maxoptcycle,epot,grd,sigma, &
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H A D | relaxation_engine.f90 | 133 & optlevel,maxstep,energy,egap,gradient,sigma,printlevel,fail) argument 173 real(wp), intent(inout) :: egap local 339 & chk,calc,energy,egap,gradient,sigma,hessp,velocities, & 399 & optlevel,maxcycle_in,energy,egap,gradient,sigma,printlevel,fail) argument 445 real(wp), intent(inout) :: egap local 735 & chk,calc,energy,egap,gradient,sigma,nvar,hdiag,trafo,anc,xyz0, & 869 & chk,calc,energy,egap,g_xyz,sigma,nvar,hdiag,trafo,anc,xyz0, & argument 910 real(wp), intent(inout) :: egap local 1070 & egap,etemp,maxscciter,opt%printlevel-1,.true.,.true.,opt%acc, & 1147 & chk,calc,energy,egap,gradient,sigma,hessp,velocities, & argument [all …]
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H A D | bias_path.f90 | 64 real(wp),intent(inout) :: egap 230 … call ancopt (env,ilog,mol,chk,calc,egap,et,maxiter,maxoptiter,dum,grd,sigma,olev,.false.,fail) 260 … call singlepoint(env,mol,chk,calc,egap,et,maxiter,0,.true.,.false.,scc,epath(i),grd,sigma,res) 359 call singlepoint(env,mol,chk,calc,egap,et,maxiter,0,.true.,.false.,scc,epath(1),grd,sigma,res) 363 call singlepoint(env,mol,chk,calc,egap,et,maxiter,0,.true.,.false.,scc,epath(i),grd,sigma,res) 367 call singlepoint(env,mol,chk,calc,egap,et,maxiter,0,.true.,.false.,scc,epath(np),grd,sigma,res) 390 …call ancopt (env,ilog,mol,chk,calc,egap,et,maxiter,maxoptiter,epath(i),grd,sigma,olev,.false.,fail) 402 … call singlepoint(env,mol,chk,calc,egap,et,maxiter,0,.true.,.true.,scc,epath(i),grd,sigma,res)
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H A D | screening.f90 | 50 real(wp) epot,et,egap local 149 & egap,et,maxiter,maxoptiter,ecnf(i),grd,sigma,optset%optlev, &
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H A D | scf_module.F90 | 75 & egap, et, maxiter, prlevel, restart, grd, acc, energy, gradient, res) 107 real(wp),intent(inout) :: egap 255 egap = 0.0_wp 281 if(egap.eq.0) startpdiag=1000 628 & eel,ees,eaes,epol,ed,epcem,egap, & 872 res%hl_gap = egap
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H A D | optimizer.f90 | 109 & egap,et,maxiter,maxcycle_in,etot,g,sigma,tight,pr,fail) argument 149 real(wp),intent(inout) :: egap local 381 & iii,chk,calc,egap,acc,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail, & 456 & egap,acc_in,et,maxiter,iupdat,etot,g,sigma,ilog,pr,fail,converged, & argument 490 real(wp),intent(inout) :: egap local 556 egap,et,maxiter,prlevel,iter.eq.1,.true.,acc,energy,g,sigma,res)
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H A D | dynamic.f90 | 141 & egap,et,maxiter,epot,grd,sigma,icall,Tsoll,cdump2) argument 169 real(wp), intent(inout) :: egap local 386 & egap,et,maxiter,0,.true.,.false.,1.0_wp,epot,grd,sigma,res) 427 & egap,et,maxiter,0,.true.,.true.,accu,epot,grd,sigma,res)
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H A D | scc_core.f90 | 238 & eel,ees,eaes,epol,ed,epcem,egap,emo,ihomo,ihomoa,ihomob, & 346 real(wp),intent(out) :: egap 447 if(ihomo+1.le.ndim.and.ihomo.ge.1)egap=emo(ihomo+1)-emo(ihomo) 449 if(egap.lt.0.1.and.iter.eq.0) broydamp=0.03 545 omegap=egap 570 if(egap.lt.1.0)damp=min(damp,0.5) 591 & iter+jter,eel,eel-eold,rmsq,egap,omegap,fulldiag
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/dports/science/xtb/xtb-6.4.1/src/freq/ |
H A D | numdiff.F90 | 65 real(wp) :: er, el, dr(3), dl(3), sr(3, 3), sl(3, 3), egap, step2 local 91 call calc%singlepoint(env, mol, chk, -1, .true., er, gr, sr, egap, rr) 97 call calc%singlepoint(env, mol, chk, -1, .true., el, gl, sl, egap, rl) 150 real(wp) :: er, el, dr(3), dl(3), sr(3, 3), sl(3, 3), egap, step2 local 177 call calc%singlepoint(env, mol, chk, -1, .true., er, gr, sr, egap, rr) 183 call calc%singlepoint(env, mol, chk, -1, .true., el, gl, sl, egap, rl)
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/dports/science/xtb/xtb-6.4.1/src/api/ |
H A D | interface.f90 | 107 if (.not.allocated(res%egap)) then 108 allocate(res%egap) 132 & res%energy, res%gradient, res%sigma, res%egap, spRes) 138 deallocate(res%egap)
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/dports/science/xtb/xtb-6.4.1/src/gfnff/ |
H A D | struc_converter.f90 | 26 & env,restart,mol,chk,egap,et,maxiter,maxcycle,& argument 53 real(wp),intent(inout) :: egap local 135 & egap,etemp,maxiter,maxcycle,etot,g,sigma,p_olev_crude,.false.,.true.,fail) 153 & egap,etemp,maxiter,etot,g,sigma,0,temp_md,idum)
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/dports/cad/gnucap/gnucap-2013-04-23/apps/ |
H A D | d_mos6.model | 99 ? polarity * (-.05 - (egap + polarity * phi) / 2.) 100 : -(tpg * egap + phi) / 2.; 115 +.5*(m->egap-egap) + m->polarity* .5 * (phi-m->phi)), m->phi))"; 123 double egap = 1.16 - (7.02e-4*temp*temp) / (temp+1108.); 124 double arg = (m->egap*tempratio - egap) / (2*kt);
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H A D | d_mos1.model | 82 ? polarity * (-.05 - (egap + polarity * phi) / 2.) 83 : -(tpg * egap + phi) / 2.; 99 double egap "" calculate="egap_"; 108 double arg = (m->egap*tempratio - egap_) / (2*kt); 136 + .5 * (m->egap - t->egap) + .5 * (t->phi - m->phi);
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H A D | d_mos3.model | 104 ? polarity * (-.05 - (egap + polarity * phi) / 2.) 105 : -(tpg * egap + phi) / 2.; 122 +.5*(m->egap-egap) + m->polarity* .5 * (phi-m->phi)), m->phi))"; 129 double egap = 1.16 - (7.02e-4*temp*temp) / (temp+1108.); 130 double arg = (m->egap*tempratio - egap) / (2*kt);
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H A D | d_mos2.model | 112 ? polarity * (-.05 - (egap + polarity * phi) / 2.) 113 : -(tpg * egap + phi) / 2.; 143 +.5*(m->egap-egap) + m->polarity* .5 * (phi-m->phi)), m->phi))"; 150 double egap = 1.16 - (7.02e-4*temp*temp) / (temp+1108.); 151 double arg = (m->egap*tempratio - egap) / (2*kt);
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/dports/science/xtb/xtb-6.4.1/src/prog/ |
H A D | main.F90 | 173 real(wp) :: dum5,egap,etot,ipeashift 301 egap = 0.0_wp 402 call struc_convert (env,restart,mol,chk,egap,etemp,maxscciter, & 581 & egap,etemp,maxscciter,2,exist,lgrad,acc,etot,g,sigma,res) 603 call get_kopt (metaset,env,restart,mol,chk,calc,egap,etemp,maxscciter, & 774 & egap,etemp,maxscciter,etot,g,sigma,fres) 917 & egap,etemp,maxscciter,etot,g,sigma,0,temp_md,idum) 975 call bias_path(env,mol,chk,calc,egap,etemp,maxscciter,etot,g,sigma) 984 call screen(env,mol,chk,calc,egap,etemp,maxscciter,etot,g,sigma) 996 call modefollow(env,mol,chk,calc,egap,etemp,maxscciter,etot,g,sigma) [all …]
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/dports/science/bagel/bagel-1.2.2/src/multi/casscf/ |
H A D | casgrad.cc | 107 const double egap = energyvec()[istate] - energyvec()[jstate]; in compute_dipole() local 110 const double fnm = (2.0 / 3.0) * egap * r2; in compute_dipole() 164 const double egap = ref_->energy(istate) - ref_->energy(jstate); in compute() local 169 …cout << " * Energy gap is: " << setprecision(10) << egap * au2eV__ << " eV" << endl << en… in compute() 224 g0->add_block(egap, 0, 0, nocc, nocc, *rdm1mat); in compute() 253 const double fnm = (2.0 / 3.0) * egap * r2; in compute() 310 qxmat->scale(egap); in compute() 350 gradient->scale(1.0/egap); in compute()
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/dports/science/bagel/bagel-1.2.2/src/smith/ |
H A D | caspt2grad.cc | 153 const double egap = energyvec()[istate] - energyvec()[jstate]; in compute_dipole() local 156 const double fnm = (2.0 / 3.0) * egap * r2; in compute_dipole() 287 …const double egap = task_->smith()->algo()->energy(jstate) - task_->smith()->algo()->energy(istate… in compute() local 324 const double fnm = (2.0 / 3.0) * egap * r2; in compute() 353 task_->augment_Y(d0ms, g0, g1, halfj, istate, jstate, egap); in compute() 414 qxmat->scale(egap); in compute() 513 gradient->scale(1.0/egap); in compute()
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H A D | caspt2grad_util.cc | 266 …c> g1, shared_ptr<const DFHalfDist> halfj, const int istate, const int jstate, const double egap) { in augment_Y() argument 270 g0->add_block(egap, 0, 0, nmobasis, nmobasis, *vd1_); in augment_Y() 275 … = .5 * (msrot(ist, istate) * msrot(jst, jstate) - msrot(ist, jstate) * msrot(jst, istate)) * egap; in augment_Y()
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | pw2gw.f90 | 179 REAL(kind=DP):: alpha, egap, halfalpha, Df, const, dummy local 768 egap = (eig(iband2,ik)-eig(iband1,ik))*AUTOEV 770 IF (egap>1e-3.and.Df>1e-4) THEN 772 dummy = abs(egap - omeg(o)) 774 pp1(ik,o)=pp1(ik,o)+rrhotwx(1)*Df/egap**2 775 pp2(ik,o)=pp2(ik,o)+rrhotwx(2)*Df/egap**2 776 pp3(ik,o)=pp3(ik,o)+rrhotwx(3)*Df/egap**2
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