| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/gatefield/reference/ |
| H A D | single_+0.10.out | 674 occupation numbers
685 occupation numbers
696 occupation numbers
707 occupation numbers
718 occupation numbers
729 occupation numbers
740 occupation numbers
751 occupation numbers
762 occupation numbers
773 occupation numbers
[all …]
|
| H A D | single_+0.10_nobarrier.out | 717 occupation numbers
728 occupation numbers
739 occupation numbers
750 occupation numbers
761 occupation numbers
772 occupation numbers
783 occupation numbers
794 occupation numbers
805 occupation numbers
816 occupation numbers
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/ |
| H A D | lcao_write_psi.F | 34 integer n,l,nbasis,ms,nfft3d,occupation
77 occupation = -1
78 call iwrite(6,occupation,1)
146 integer n,l,nbasis,ms,nfft3d,occupation
189 occupation = -1
190 call iwrite(6,occupation,1)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/ |
| H A D | lcao_write_psi.F | 34 integer n,l,nbasis,ms,nfft3d,occupation
77 occupation = -1
78 call iwrite(6,occupation,1)
146 integer n,l,nbasis,ms,nfft3d,occupation
189 occupation = -1
190 call iwrite(6,occupation,1)
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/energy_zmat/result/ |
| H A D | energy_zmat.out | 750 ** Automatic occupation of RHF orbitals **
753 -- Initial occupation of symmetries is :
768 Automatic occupation of symmetries with 66 electrons.
770 Iter Total energy Error norm Delta(E) SCF occupation
1119 Molecular orbital number 1, occupation 2.00000, symmetry 1
1135 Molecular orbital number 2, occupation 2.00000, symmetry 1
1151 Molecular orbital number 3, occupation 2.00000, symmetry 1
1167 Molecular orbital number 4, occupation 2.00000, symmetry 1
1186 Molecular orbital number 5, occupation 2.00000, symmetry 1
1203 Molecular orbital number 6, occupation 2.00000, symmetry 1
[all …]
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_lda+U/ |
| H A D | benchmark.out.git.inp=lda+U+V_background.in | 167 eigenvalues and eigenvectors of the occupation matrix:
180 occupation matrix before diagonalization:
188 eigenvalues and eigenvectors of the occupation matrix:
197 occupation matrix before diagonalization:
212 occupation matrix before diagonalization:
249 occupation matrix before diagonalization:
266 occupation matrix before diagonalization:
281 occupation matrix before diagonalization:
411 occupation matrix before diagonalization:
428 occupation matrix before diagonalization:
[all …]
|
| /dports/www/p5-Template-Mustache/Template-Mustache-v0.5.1/t/ |
| H A D | read_templates_from_file_system.t | 14 sub occupation { 'Plumber' }
33 print FILE '{{name}} the {{occupation}} ({{is_instance}})';
55 print FILE '{{name}} -- {{occupation}} ({{is_instance}})';
87 print FILE '{{name}}, {{occupation}}';
96 occupation => 'Plumber',
|
| /dports/devel/git-lfs/git-lfs-3.0.2/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/devel/gitlab-runner/gitlab-runner-8925d9a06fd8e452e2161a768462652a2a13111f/vendor/github.com/docker/cli/cli-20.10.2/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/sysutils/docker/docker-ce-18.09.5/components/cli/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/databases/timescaledb-backup/timescaledb-backup-0.1.1/vendor/github.com/Microsoft/hcsshim/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/net-mgmt/promscale/promscale-0.6.2/vendor/github.com/Microsoft/hcsshim/test/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/sysutils/helm/helm-3.5.2/vendor/github.com/docker/cli/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/sysutils/helm/helm-3.5.2/vendor/github.com/Microsoft/hcsshim/test/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/net/traefik/traefik-2.6.1/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/misc/concourse/concourse-6.7.2/vendor/github.com/Microsoft/hcsshim/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/sysutils/helm/helm-3.5.2/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/sysutils/istio/istio-1.6.7/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/security/vault/vault-1.8.2/vendor/github.com/Microsoft/hcsshim/test/vendor/github.com/xeipuuv/gojsonpointer/ |
| H A D | README.md | 7 "occupation": {
18 pointerString := "/occupation/title"
29 deletePointer := NewJsonPointer("/occupation/heir")
34 //outputs `{"name":"Bobby B","occupation":{"title":"Supreme Leader of Westeros","years":15}}`
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
| H A D | psi_read_filename.F | 16 integer occupation local
80 call iread(5,occupation,1)
159 > occupation,occ) argument
164 integer occupation local
239 call iread(5,occupation,1)
267 call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,occupation)
328 if (occupation.gt.0) then
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/trueresult/ |
| H A D | soppa_vibavg_twobas.ref | 617 -- Initial occupation of symmetries is :
717 Natural orbital occupation numbers, symmetry 1
723 Natural orbital occupation numbers, symmetry 2
728 Natural orbital occupation numbers, symmetry 3
1050 -- Initial occupation of symmetries is :
1154 Natural orbital occupation numbers, symmetry 1
1324 -- Initial occupation of symmetries is :
1598 -- Initial occupation of symmetries is :
1872 -- Initial occupation of symmetries is :
2146 -- Initial occupation of symmetries is :
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/prop_soppa_vibavg_twobas/result/ |
| H A D | soppa_vibavg_twobas.out | 584 -- Initial occupation of symmetries is :
692 Natural orbital occupation numbers, symmetry 1
698 Natural orbital occupation numbers, symmetry 2
703 Natural orbital occupation numbers, symmetry 3
1025 -- Initial occupation of symmetries is :
1137 Natural orbital occupation numbers, symmetry 1
1307 -- Initial occupation of symmetries is :
1589 -- Initial occupation of symmetries is :
1871 -- Initial occupation of symmetries is :
2153 -- Initial occupation of symmetries is :
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/makepsi/ |
| H A D | pspw_reformat_c_wvfnc.F | 23 integer n,l,nb,occupation
57 call iread(5,occupation,1)
75 call iwrite(6,occupation,1)
174 integer n,l,nb,occupation
204 call iread(5,occupation,1)
222 call iwrite(6,occupation,1)
321 integer n,l,nb,occupation
352 call iread(5,occupation,1)
370 call iwrite(6,occupation,1)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/makepsi/ |
| H A D | pspw_reformat_c_wvfnc.F | 23 integer n,l,nb,occupation
57 call iread(5,occupation,1)
75 call iwrite(6,occupation,1)
174 integer n,l,nb,occupation
204 call iread(5,occupation,1)
222 call iwrite(6,occupation,1)
321 integer n,l,nb,occupation
352 call iread(5,occupation,1)
370 call iwrite(6,occupation,1)
|
| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/converter/ |
| H A D | jeep2qmc.cpp | 116 vector <double> occupation; //electronic occupation in main() local
134 read_jeep_header(wffilename, occupation, nspin, nst,nst2, ngw); in main()
142 cout << "number of mo's " << occupation.size() << endl; in main()
147 if(occupation[i] >= .99) in main()
149 if(occupation[i] >= 1.05) in main()
157 if(occupation[i] >=.99) in main()
161 if(occupation[i] >=.99) in main()
619 occupation.resize(nst); in read_jeep_header()
621 occupation[i]=read_double(wffile); in read_jeep_header()
643 occupation.push_back(read_double(wffile)); in read_jeep_header()
[all …]
|