| /dports/science/qbox/qbox-public-rel1_73_3/util/dynmat/ |
| H A D | fdmoves.sh | 10 nitscf=20
16 echo run 0 $nitscf
20 echo run 0 $nitscf
25 echo run 0 $nitscf
29 echo run 0 $nitscf
34 echo run 0 $nitscf
38 echo run 0 $nitscf
|
| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | RunCmd.cpp | 73 int nitscf = 1; in action() local
77 nitscf = atoi(argv[iarg+1]); in action()
82 nitscf = atoi(argv[iarg+1]); in action()
91 stepper = new BOSampleStepper(*s,nitscf,nite); in action()
|
| H A D | ResponseCmd.cpp | 139 int nitscf = 0; in action() local
146 nitscf = atoi(argv[iarg]); in action()
152 if ( nitscf == 0 ) in action()
161 responseVext(rpa, ipa, nitscf, nite, fmt); in action()
205 int nitscf = atoi(argv[iarg]); in action() local
214 responseEfield(amplitude,rpa,ipa,nitscf,nite); in action()
222 int nitscf, int nite) in responseEfield() argument
225 BOSampleStepper* stepper = new BOSampleStepper(*s,nitscf,nite); in responseEfield()
313 void ResponseCmd::responseVext(bool rpa, bool ipa, int nitscf, int nite, in responseVext() argument
319 BOSampleStepper *stepper = new BOSampleStepper(*s, nitscf, nite); in responseVext()
|
| H A D | ResponseCmd.h | 31 int nitscf, int nite);
32 void responseVext(bool rpa, bool ipa, int nitscf, int nite, std::string fmt);
|
| H A D | BOSampleStepper.h | 65 BOSampleStepper(Sample& s, int nitscf, int nite);
|
| H A D | BOSampleStepper.cpp | 48 BOSampleStepper::BOSampleStepper(Sample& s, int nitscf, int nite) : in BOSampleStepper() argument
50 dwf(s.wf), nitscf_(nitscf), nite_(nite), in BOSampleStepper()
|
| H A D | notes | 1163 RunCmd modified. Use run niter nitscf nite.
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/atomscf/ |
| H A D | densid.F | 2 x nbas,nitscf,tlarge)
13 integer nsym, nconv, nitscf
24 if (nitscf.gt.1 .and. nconv.eq.0) vamp1 = 1.0d0 - damp
25 if (nitscf.gt.1 .and. nconv.eq.0) vamp2 = damp
|
| H A D | atomd.F | 163 nitscf = 0
171 110 nitscf = nitscf + 1
180 + nitscf,tlarge)
185 if (nitscf+20.ge.maxitr) then
186 write (iwr,6010) nitscf , energ , tlarge
259 if (nitscf.ge.maxitr) nconv = 1
267 & nbc,nitscf,tlarge,tag,eps)
|
| H A D | densid_z.F | 2 x nbas,nitscf,tlarge, tag, eps)
16 integer nsym, nconv, nitscf
87 if (nitscf.gt.1 .and. nconv.eq.0) vamp1 = 1.0d0 - damp
88 if (nitscf.gt.1 .and. nconv.eq.0) vamp2 = damp
|
| H A D | cguess.fh | 16 integer nitscf ! Current/final no. of SCF iterations
35 $ nccup(maxatsym),nsht,nitscf,
|
| H A D | outpud.F | 13 if (ntest.gt.0) write (iwr,6010) nitscf , energ , cin , vir
|
| H A D | graveyard | 293 integer nsym, nbas, ncsh, nosh, nccup, nsht, nitscf
296 common /cguess/nsym,nbas(5),ncsh(5),nosh(5),nccup(6),nsht,nitscf,
481 integer nb, no, nsym, nbas, ncsh, nosh, nccup, nsht, nitscf, n1
485 common /cguess/nsym,nbas(5),ncsh(5),nosh(5),nccup(6),nsht,nitscf,
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/atomscf/ |
| H A D | densid.F | 2 x nbas,nitscf,tlarge)
13 integer nsym, nconv, nitscf
24 if (nitscf.gt.1 .and. nconv.eq.0) vamp1 = 1.0d0 - damp
25 if (nitscf.gt.1 .and. nconv.eq.0) vamp2 = damp
|
| H A D | atomd.F | 163 nitscf = 0
171 110 nitscf = nitscf + 1
180 + nitscf,tlarge)
185 if (nitscf+20.ge.maxitr) then
186 write (iwr,6010) nitscf , energ , tlarge
259 if (nitscf.ge.maxitr) nconv = 1
267 & nbc,nitscf,tlarge,tag,eps)
|
| H A D | densid_z.F | 2 x nbas,nitscf,tlarge, tag, eps)
16 integer nsym, nconv, nitscf
87 if (nitscf.gt.1 .and. nconv.eq.0) vamp1 = 1.0d0 - damp
88 if (nitscf.gt.1 .and. nconv.eq.0) vamp2 = damp
|
| H A D | cguess.fh | 16 integer nitscf ! Current/final no. of SCF iterations
35 $ nccup(maxatsym),nsht,nitscf,
|
| H A D | outpud.F | 13 if (ntest.gt.0) write (iwr,6010) nitscf , energ , cin , vir
|
| H A D | graveyard | 293 integer nsym, nbas, ncsh, nosh, nccup, nsht, nitscf
296 common /cguess/nsym,nbas(5),ncsh(5),nosh(5),nccup(6),nsht,nitscf,
481 integer nb, no, nsym, nbas, ncsh, nosh, nccup, nsht, nitscf, n1
485 common /cguess/nsym,nbas(5),ncsh(5),nosh(5),nccup(6),nsht,nitscf,
|