Home
last modified time | relevance | path

Searched refs:egap (Results 1 – 25 of 41) sorted by relevance

12

/dports/science/xtb/xtb-6.4.1/src/
H A Dgeoopt_driver.f9022 & (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)
H A Dgetkopt.f9040 & 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)
H A Dsingle.f9044 & 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)
H A Dmodef.f9060 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, &
H A Dscan_driver.f9046 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)
H A Dmdoptim.f9049 real(wp) :: epot,et,egap local
91 & egap,etemp,maxscciter,optset%maxoptcycle,epot,grd,sigma, &
H A Drelaxation_engine.f90133 & 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 …]
H A Dbias_path.f9064 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)
H A Dscreening.f9050 real(wp) epot,et,egap local
149 & egap,et,maxiter,maxoptiter,ecnf(i),grd,sigma,optset%optlev, &
H A Dscf_module.F9075 & 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
H A Doptimizer.f90109 & 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)
H A Ddynamic.f90141 & 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)
H A Dscc_core.f90238 & 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
/dports/science/xtb/xtb-6.4.1/src/freq/
H A Dnumdiff.F9065 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)
/dports/science/xtb/xtb-6.4.1/src/api/
H A Dinterface.f90107 if (.not.allocated(res%egap)) then
108 allocate(res%egap)
132 & res%energy, res%gradient, res%sigma, res%egap, spRes)
138 deallocate(res%egap)
/dports/science/xtb/xtb-6.4.1/src/gfnff/
H A Dstruc_converter.f9026 & 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)
/dports/cad/gnucap/gnucap-2013-04-23/apps/
H A Dd_mos6.model99 ? 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);
H A Dd_mos1.model82 ? 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);
H A Dd_mos3.model104 ? 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);
H A Dd_mos2.model112 ? 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);
/dports/science/xtb/xtb-6.4.1/src/prog/
H A Dmain.F90173 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 …]
/dports/science/bagel/bagel-1.2.2/src/multi/casscf/
H A Dcasgrad.cc107 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()
/dports/science/bagel/bagel-1.2.2/src/smith/
H A Dcaspt2grad.cc153 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()
H A Dcaspt2grad_util.cc266 …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()
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dpw2gw.f90179 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

12