/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/scf/ |
H A D | scfops.cc | 120 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 …]
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H A D | effh.cc | 74 double occi = scf_->occupation(ir, i.i()); in process() local 77 int ri = shell(occi); in process()
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H A D | scf.cc | 547 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()
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H A D | clscf.cc | 536 double occi = scf_->occupation(ir,bi.i()); in process() local 538 if (occi==0.0) in process()
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/dports/devel/autoconf-archive/autoconf-archive-2019.01.06/m4/ |
H A D | ax_lib_oracle_occi.m4 | 19 # --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 …]
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/dports/graphics/libprojectm/projectm-3.1.12/m4/autoconf-archive/ |
H A D | ax_lib_oracle_occi.m4 | 19 # --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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
H A D | dmet_cas.py | 110 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)]
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/dports/devel/autoconf-archive/autoconf-archive-2019.01.06/doc/ |
H A D | ax_lib_oracle_occi.texi | 21 --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
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/dports/science/atompaw/atompaw-4.1.1.0/src/ |
H A D | fock.F90 | 41 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 …]
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H A D | pseudo_sub.F90 | 615 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)
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H A D | hf_pseudo.F90 | 339 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
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H A D | exx_pseudo.F90 | 121 REAL(8) :: occ,term,term1,wgt,occi,occj,rc,uvjo local
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/ |
H A D | mbpt.cc | 446 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Hamiltonians/ |
H A D | generateHijkl.hpp | 106 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()
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/dports/math/pdal/PDAL-2.3.0/cmake/modules/ |
H A D | FindOracle.cmake | 40 set(ORACLE_OCCI_NAMES libocci occi oraocci10 oraocci11)
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/dports/devel/liblas/libLAS-1.8.1/cmake/modules/ |
H A D | FindOracle.cmake | 50 set(ORACLE_OCCI_NAMES libocci occi oraocci10 oraocci11)
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/dports/graphics/mapserver/mapserver-7.6.4/cmake/ |
H A D | FindOracle.cmake | 41 set(ORACLE_OCCI_NAMES libocci occi oraocci10 oraocci11 oraocci12)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/33-make_init_guess/ |
H A D | 18-dmet_cas_for_feporph.py | 59 occi, ui = scipy.linalg.eigh(-dm[implst][:,implst])
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/dports/science/py-pyscf/pyscf-2.0.1/examples/1-advanced/ |
H A D | 018-dmrg_casscf_for_feporph.py | 66 occi, ui = scipy.linalg.eigh(-dm[implst][:,implst])
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H A D | 018-dmet_cas_for_feporph.py | 59 occi, ui = scipy.linalg.eigh(-dm[implst][:,implst])
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/dports/databases/soci/soci-4.0.1/cmake/modules/ |
H A D | FindOracle.cmake | 47 set(ORACLE_OCCI_NAMES libocci occi)
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/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
H A D | fuzzyana.f90 | 912 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)
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H A D | function.f90 | 1752 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
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H A D | basinana.f90 | 2322 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)
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/dports/science/afni/afni-AFNI_21.3.16/src/scripts_install/ |
H A D | @FS_roi_label | 491 echo " @FS_roi_label -sname occi \"
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