Home
last modified time | relevance | path

Searched refs:occi (Results 1 – 25 of 47) sorted by relevance

12

/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/scf/
H A Dscfops.cc120 double occi = scf_->occupation(ir,i.i()); in process() local
122 if (occi==scf_->occupation(ir,0)) in process()
124 else if (occi>0.0) in process()
148 if (occi==scf_->alpha_occupation(ir,0)) in process()
150 else if (occi>0.0) in process()
172 double occi = scf_->beta_occupation(ir,i.i()); in process() local
174 if (occi==scf_->beta_occupation(ir,0)) in process()
176 else if (occi>0.0) in process()
204 double occi = scf_->occupation(ir,bi1.i()); in process() local
207 if (occi > 0.0 && occi < 2.0 && occj > 0.0 && occj < 2.0) in process()
[all …]
H A Deffh.cc74 double occi = scf_->occupation(ir, i.i()); in process() local
77 int ri = shell(occi); in process()
H A Dscf.cc547 double occi; in so_density() local
549 occi = occupation(ir, i); in so_density()
551 occi = alpha_occupation(ir, i); in so_density()
553 occi = beta_occupation(ir, i); in so_density()
555 if (fabs(occi-occ) < 1.0e-8) { in so_density()
H A Dclscf.cc536 double occi = scf_->occupation(ir,bi.i()); in process() local
538 if (occi==0.0) in process()
/dports/devel/autoconf-archive/autoconf-archive-2019.01.06/m4/
H A Dax_lib_oracle_occi.m419 # --with-occi -- path to ORACLE_HOME directory
55 AC_ARG_WITH([occi],
56 AS_HELP_STRING([--with-occi=@<:@ARG@:>@],
81 AC_ARG_WITH([occi-include],
88 AC_ARG_WITH([occi-lib],
89 AS_HELP_STRING([--with-occi-lib=@<:@DIR@:>@],
140 --with-occi-include and --with-occi-lib options.])
169 AC_LANG_PROGRAM([[@%:@include <occi.h>]],
179 # error Oracle occi.h header not found
211 oracle::occi::Environment *env;
[all …]
/dports/graphics/libprojectm/projectm-3.1.12/m4/autoconf-archive/
H A Dax_lib_oracle_occi.m419 # --with-occi -- path to ORACLE_HOME directory
55 AC_ARG_WITH([occi],
56 AS_HELP_STRING([--with-occi=@<:@ARG@:>@],
81 AC_ARG_WITH([occi-include],
88 AC_ARG_WITH([occi-lib],
89 AS_HELP_STRING([--with-occi-lib=@<:@DIR@:>@],
140 --with-occi-include and --with-occi-lib options.])
169 AC_LANG_PROGRAM([[@%:@include <occi.h>]],
179 # error Oracle occi.h header not found
211 oracle::occi::Environment *env;
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/
H A Ddmet_cas.py110 occi, ui = scipy.linalg.eigh(-dm[baslst[:,None],baslst])
111 occi *= -1
112 idxi = numpy.argsort(abs(occi-1))
113 log.debug('entanglement weight occ = %s', str(occi[idxi]))
122 cum_nelec = numpy.cumsum(occb[:nb]) + occi.sum()
123 cum_nelec = numpy.append(occi.sum(), cum_nelec)
144 occ_label = ['#%d/%.5f'%(i+1,x) for i,x in enumerate(occi)]
/dports/devel/autoconf-archive/autoconf-archive-2019.01.06/doc/
H A Dax_lib_oracle_occi.texi21 --with-occi -- path to ORACLE_HOME directory
27 --with-occi-include -- path to directory with OCCI headers
28 --with-occi-lib -- path to directory with OCCI libraries
33 well as the --without-occi-* variations will cause the macro to not
/dports/science/atompaw/atompaw-4.1.1.0/src/
H A Dfock.F9041 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,kappa local
214 SUBROUTINE EXXwgt(occi,occj,ni,li,nj,lj,ll,wgt) argument
215 REAL(8), INTENT(IN) :: occi,occj local
245 IF (nj /= ni) wgt = 0.5d0*occi*occj*ThreeJ;
248 IF((nj == ni).AND.(ll == 0)) wgt = occi;
296 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo local
363 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo local
419 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo local
484 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo local
549 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo local
[all …]
H A Dpseudo_sub.F90615 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,kappa,test local
719 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,kappa,doti,dotj,dotk,dotl local
1385 REAL(8) :: accum,term,occi,occj,x local
1393 occi=PAW%OCCWFN%occ(io)
1399 call EXXwgt(occi,occj,io,lci,jo,lcj,l,accum)
H A Dhf_pseudo.F90339 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo local
561 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo,fac,x local
696 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo,fac,x local
1144 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo,fac,x local
H A Dexx_pseudo.F90121 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo local
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/
H A Dmbpt.cc446 double occi = reference_->occupation(i); in eigen() local
449 if (occi == 2.0 && occj == 1.0 in eigen()
450 || occi == 1.0 && occj == 2.0) { in eigen()
454 else if (occi == 0.0 && occj == 1.0 in eigen()
455 || occi == 1.0 && occj == 0.0) { in eigen()
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Hamiltonians/
H A DgenerateHijkl.hpp106 int occi, occj, occk, occl; in generateHijkl() local
120 occi = (occ_a[i].first || occ_b[i].first) ? 1 : 0; in generateHijkl()
128 if (occi + occj + occk + occl < 2) in generateHijkl()
339 occi = (occ_a[i].first || occ_b[i].first) ? 1 : 0; in generateHijkl()
347 if (occi + occj + occk + occl < 2) in generateHijkl()
/dports/math/pdal/PDAL-2.3.0/cmake/modules/
H A DFindOracle.cmake40 set(ORACLE_OCCI_NAMES libocci occi oraocci10 oraocci11)
/dports/devel/liblas/libLAS-1.8.1/cmake/modules/
H A DFindOracle.cmake50 set(ORACLE_OCCI_NAMES libocci occi oraocci10 oraocci11)
/dports/graphics/mapserver/mapserver-7.6.4/cmake/
H A DFindOracle.cmake41 set(ORACLE_OCCI_NAMES libocci occi oraocci10 oraocci11 oraocci12)
/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/33-make_init_guess/
H A D18-dmet_cas_for_feporph.py59 occi, ui = scipy.linalg.eigh(-dm[implst][:,implst])
/dports/science/py-pyscf/pyscf-2.0.1/examples/1-advanced/
H A D018-dmrg_casscf_for_feporph.py66 occi, ui = scipy.linalg.eigh(-dm[implst][:,implst])
H A D018-dmet_cas_for_feporph.py59 occi, ui = scipy.linalg.eigh(-dm[implst][:,implst])
/dports/databases/soci/soci-4.0.1/cmake/modules/
H A DFindOracle.cmake47 set(ORACLE_OCCI_NAMES libocci occi)
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/
H A Dfuzzyana.f90912 occi=MOocc(iorb)
913 if (MOtype(iorb)==0) occi=occi/2D0
917 … DIa(iatm,jatm)=DIa(iatm,jatm)+dsqrt(occi*occj)*AOM(iorb,jorb,iatm)*AOM(iorb,jorb,jatm)
H A Dfunction.f901752 occi=MOocc(i)
1753 if (MOtype(i)==0) occi=occi/2D0 !Split close-shell orbital to spin orbital
1758 XCtmp=XCtmp-dsqrt(occi*occj)*tmpmul
1759 Xtmp=Xtmp-occi*occj*tmpmul
1760 Ctmp=Ctmp+(occi*occj-dsqrt(occi*occj))*tmpmul
H A Dbasinana.f902322 occi=MOocc(iorb)
2323 if (MOtype(iorb)==0) occi=occi/2D0
2327 … DIa(ibas,jbas)=DIa(ibas,jbas)+dsqrt(occi*occj)*BOM(iorb,jorb,ibas)*BOM(iorb,jorb,jbas)
/dports/science/afni/afni-AFNI_21.3.16/src/scripts_install/
H A D@FS_roi_label491 echo " @FS_roi_label -sname occi \"

12