| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/makepsi/ |
| H A D | c_v_wvfnc_new.F | 27 integer occupation
66 occupation = -1
67 call iwrite(6,occupation,1)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/makepsi/ |
| H A D | c_v_wvfnc_new.F | 27 integer occupation
66 occupation = -1
67 call iwrite(6,occupation,1)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/ |
| H A D | v_wvfnc_new.F | 26 integer inc2c,inc3c,occupation
64 occupation = -1
65 call iwrite(6,occupation,1)
|
| H A D | v_wvfnc_init.F | 13 integer version,occupation
94 occupation = -1
95 call iwrite(6,occupation,1)
|
| H A D | wvfnc_convert_restricted.F | 36 integer ms,n,l,ma_type,occupation
64 call iread(5,occupation,1)
82 call iwrite(6,occupation,1)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/old/ |
| H A D | wfn1_1el.F-old | 13 C> of the occupation functions and the natural orbitals as:
32 C> the occupation functions as well as the natural orbitals. I.e.
90 !< electron occupation
93 !< electron occupation
113 !< occupation functions.
117 !< occupation functions.
123 !< occupation numbers
125 !< occupation numbers
135 integer ir ! Counter over occupation functions
200 c Next compute the gradient wrt. the occupation function
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/old/ |
| H A D | wfn1_1el.F-old | 13 C> of the occupation functions and the natural orbitals as:
32 C> the occupation functions as well as the natural orbitals. I.e.
90 !< electron occupation
93 !< electron occupation
113 !< occupation functions.
117 !< occupation functions.
123 !< occupation numbers
125 !< occupation numbers
135 integer ir ! Counter over occupation functions
200 c Next compute the gradient wrt. the occupation function
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/trueresult/ |
| H A D | effgeom_fromE.ref | 554 ** Automatic occupation of RHF orbitals **
557 -- Initial occupation of symmetries is :
1021 -- Initial occupation of symmetries is :
1278 -- Initial occupation of symmetries is :
1535 -- Initial occupation of symmetries is :
1792 -- Initial occupation of symmetries is :
2049 -- Initial occupation of symmetries is :
2306 -- Initial occupation of symmetries is :
2563 -- Initial occupation of symmetries is :
2820 -- Initial occupation of symmetries is :
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/paper/ |
| H A D | paper.tex | 44 approach I tried except they don't use occupation functions of course.
46 proper 1-matrix functionals as they are formulated in terms of occupation
72 occupation numbers he uses a Fermi-smearing approach. This requires a
91 have no knowledge of fundamental particles. Yes, there are occupation numbers
92 and even limits on occupation numbers, but the density matrix gives no
93 information about how those occupation numbers are added up from contributions
95 occupation numbers are limited to \$0 \le n \le 1\$ but for 2-matrices the
96 admissible range is (much) larger. I.e. a pair occupation number of \$1.2\$
105 The orbitals and geminals should consist of occupation functions and natural
109 eliminate the N-representability conditions that refer to occupation numbers
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/paper/ |
| H A D | paper.tex | 44 approach I tried except they don't use occupation functions of course.
46 proper 1-matrix functionals as they are formulated in terms of occupation
72 occupation numbers he uses a Fermi-smearing approach. This requires a
91 have no knowledge of fundamental particles. Yes, there are occupation numbers
92 and even limits on occupation numbers, but the density matrix gives no
93 information about how those occupation numbers are added up from contributions
95 occupation numbers are limited to \$0 \le n \le 1\$ but for 2-matrices the
96 admissible range is (much) larger. I.e. a pair occupation number of \$1.2\$
105 The orbitals and geminals should consist of occupation functions and natural
109 eliminate the N-representability conditions that refer to occupation numbers
|
| /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()
122 if (occi==scf_->occupation(ir,0)) in process()
204 double occi = scf_->occupation(ir,bi1.i()); in process()
205 double occj = scf_->occupation(ir,bi1.j()); in process()
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/lib/chi/ |
| H A D | chi_write.F | 22 integer nfft3d,npack1,occupation local
90 occupation = -1
91 call iwrite(6,occupation,1)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/lib/chi/ |
| H A D | chi_write.F | 22 integer nfft3d,npack1,occupation
90 occupation = -1
91 call iwrite(6,occupation,1)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/psi/ |
| H A D | cpsi_read.F | 36 integer n,nb,nbrill,occupation,ms
93 call iread(5,occupation,1)
110 call Parallel_Brdcst_ivalues(MASTER,msglen,occupation)
233 if (occupation.gt.0) then
331 integer n,nb,nbrill,occupation
373 call iread(5,occupation,1)
389 call Parallel_Brdcst_ivalues(MASTER,msglen,occupation)
548 integer n,nb,nbrill,occupation,ms
604 call iread(5,occupation,1)
621 call Parallel_Brdcst_ivalues(MASTER,msglen,occupation)
|
| /dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_te_gyrotropic/reference/ |
| H A D | Te.out.nscf | 211 occupation numbers
220 occupation numbers
229 occupation numbers
238 occupation numbers
247 occupation numbers
256 occupation numbers
265 occupation numbers
274 occupation numbers
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/ |
| H A D | v_wvfnc_init.F | 13 integer version,occupation
94 occupation = -1
95 call iwrite(6,occupation,1)
|
| H A D | wvfnc_convert_restricted.F | 36 integer ms,n,l,ma_type,occupation
64 call iread(5,occupation,1)
82 call iwrite(6,occupation,1)
|
| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/wfn/ |
| H A D | obwfn.h | 133 virtual double occupation(int irrep, int vectornum) = 0;
136 double occupation(int vectornum);
206 double occupation(int irrep, int vectornum);
|
| /dports/x11-wm/ctwm/ctwm-4.0.3/ |
| H A D | ewmh.c | 1479 int occupation = twm_win->occupation; in EwmhSet_NET_WM_DESKTOP_ws() local
1488 occupation &= ~(1 << wsn); in EwmhSet_NET_WM_DESKTOP_ws()
1494 if(occupation != 0) { in EwmhSet_NET_WM_DESKTOP_ws()
1499 if(occupation & mask) { in EwmhSet_NET_WM_DESKTOP_ws()
1579 int occupation; in EwmhGetOccupation() local
1581 occupation = 0; in EwmhGetOccupation()
1594 occupation |= 1 << val; in EwmhGetOccupation()
1606 return occupation; in EwmhGetOccupation()
1625 int occupation; in EwmhClientMessage_NET_WM_DESKTOP() local
1635 occupation = twm_win->occupation; in EwmhClientMessage_NET_WM_DESKTOP()
[all …]
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/epw_mob_ibte_sym/ |
| H A D | benchmark.out.git.inp=scf.in.args=1 | 872 occupation numbers
879 occupation numbers
886 occupation numbers
893 occupation numbers
900 occupation numbers
907 occupation numbers
914 occupation numbers
921 occupation numbers
928 occupation numbers
935 occupation numbers
[all …]
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/epw_mob_ibte/ |
| H A D | benchmark.out.git.inp=scf.in.args=1 | 872 occupation numbers
879 occupation numbers
886 occupation numbers
893 occupation numbers
900 occupation numbers
907 occupation numbers
914 occupation numbers
921 occupation numbers
928 occupation numbers
935 occupation numbers
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
| H A D | psi_write_filename.F | 16 integer occupation local
96 occupation = -1
97 call iwrite(6,occupation,1)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
| H A D | cct_UHF.F | 439 1 (diagram,occupation,cases,ncase,type,
503 integer occupation(9),ncase,cases(9,ncase)
541 a = occupation(1)
542 e = occupation(2)
543 c = occupation(3)
544 f = occupation(4)
545 b = occupation(5)
546 k = occupation(6)
547 i = occupation(7)
548 j = occupation(8)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
| H A D | cct_UHF.F | 439 1 (diagram,occupation,cases,ncase,type,
503 integer occupation(9),ncase,cases(9,ncase)
541 a = occupation(1)
542 e = occupation(2)
543 c = occupation(3)
544 f = occupation(4)
545 b = occupation(5)
546 k = occupation(6)
547 i = occupation(7)
548 j = occupation(8)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/control/ |
| H A D | psi_get_ne.F | 214 subroutine psi_get_ne_occupation(ispin,ne,occupation) argument
216 integer ispin,ne(2),occupation local
263 call iread(4,occupation,1)
279 call Parallel_Brdcst_ivalues(MASTER,msglen,occupation)
|