| /dports/science/v_sim/v_sim-3.8.0/lib/plug-ins/abinit/ |
| H A D | symlist_prim.F90 | 63 integer,intent(out) :: spgroup local
82 spgroup=0
89 if(sum((n_axes-n_axest)**2)==0) spgroup=1
94 if(sum((n_axes-n_axest)**2)==0) spgroup=2
96 if(sum((n_axes-n_axest)**2)==0) spgroup=3
147 if(additional_info==1) spgroup=27
148 if(additional_info==2) spgroup=32
241 if(additional_info==1) spgroup=55
242 if(additional_info==2) spgroup=57
246 if(additional_info==1) spgroup=56
[all …]
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| H A D | symlist_bcc.F90 | 64 integer,intent(out) :: spgroup local
85 spgroup=0
96 spgroup=5
99 spgroup=8
102 spgroup=9
105 spgroup=0
111 if(sum((n_axes-n_axest)**2)==0) spgroup=15
114 if(additional_info==1) spgroup=23
115 if(additional_info==2) spgroup=24
171 if(additional_info==1) spgroup=197
[all …]
|
| H A D | symlist_others.F90 | 63 integer,intent(out) :: spgroup local
83 spgroup=0
92 if(sum((n_axes-n_axest)**2)==0) spgroup=5
94 if(sum((n_axes-n_axest)**2)==0) spgroup=8
96 if(sum((n_axes-n_axest)**2)==0) spgroup=9
101 if(sum((n_axes-n_axest)**2)==0) spgroup=36
104 if(sum((n_axes-n_axest)**2)==0) spgroup=12
106 if(sum((n_axes-n_axest)**2)==0) spgroup=15
108 if(sum((n_axes-n_axest)**2)==0) spgroup=38
110 if(sum((n_axes-n_axest)**2)==0) spgroup=39
[all …]
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| H A D | symlist_fcc.F90 | 62 integer,intent(out) :: spgroup local
81 spgroup=0
88 if(sum((n_axes-n_axest)**2)==0) spgroup=22
90 if(sum((n_axes-n_axest)**2)==0) spgroup=42
92 if(sum((n_axes-n_axest)**2)==0) spgroup=43
98 if(sum((n_axes-n_axest)**2)==0) spgroup=69
100 if(sum((n_axes-n_axest)**2)==0) spgroup=70
105 if(sum((n_axes-n_axest)**2)==0) spgroup=196
110 if(sum((n_axes-n_axest)**2)==0) spgroup=202
112 if(sum((n_axes-n_axest)**2)==0) spgroup=203
[all …]
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| H A D | interfaces_41_geometry.F90 | 221 integer,intent(in) :: spgroup local
251 integer,intent(in) :: spgroup local
443 integer, intent(in) :: spgroup local
487 integer,intent(in) :: spgroup local
566 integer,intent(in) :: spgroup local
606 integer,intent(out) :: spgroup local
884 integer,intent(in) :: spgroup local
903 integer,intent(in) :: spgroup local
922 integer,intent(in) :: spgroup local
940 integer,intent(in) :: spgroup local
[all …]
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| H A D | symspgr.F90 | 90 integer,intent(out) :: spgroup local
360 call symlist_prim(additional_info,nsymconv,n_axes,spgroup)
362 call symlist_bcc(additional_info,nsymconv,n_axes,spgroup)
364 call symlist_fcc(nsymconv,n_axes,spgroup)
366 call symlist_others(brvltt,nsymconv,n_axes,spgroup)
369 if(spgroup==0) then
378 call spgdata(brvsb,intsb,intsbl,ptintsb,ptschsb,schsb,spgaxor,spgroup,sporder,spgorig)
380 if(spgroup/=0)then
381 …write(message, '(a,i4,2x,a,a,a,a,a)' ) ' symspgr : spgroup=',spgroup,trim(brvsb),trim(intsb),' (…
|
| H A D | symanal.F90 | 74 integer,intent(out) :: ptgroupma,spgroup local
111 spgroup=0 ; ptgroupma=0 ; genafm(:)=zero
151 call symspgr(bravais,nsym,spgroup,symrel,tnons,tolsym)
188 call symspgr(bravais,nsym_nomagn,spgroup,symrel_nomagn,tnons_nomagn,tolsym)
|
| H A D | spgdata.F90 | 73 integer,intent(in) :: spgaxor,spgorig,spgroup local
91 select case (spgroup)
1692 if(spgroup<=2)then ! Triclinic system
1693 select case(spgroup)
1700 select case(spgroup)
1709 select case(spgroup)
1718 select case(spgroup)
1737 else if(spgroup<=167)then ! Trigonal system
1738 select case(spgroup)
1757 select case(spgroup)
[all …]
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| /dports/science/py-abipy/abipy-0.9.0/abipy/core/tests/ |
| H A D | test_structure.py | 53 spgroup = si.spgset_abi_spacegroup(has_timerev=True)
54 assert spgroup is not None
|
| /dports/devel/liteide/liteide-x37.4/ |
| H A D | CONTRIBUTORS | 46 Luther Goh <lutherglf@spgroup.com.sg>
|
| /dports/science/berkeleygw/BGW-2.0.0/examples/DFT/GaAs/abinit/reference/04-Wfn_co/ |
| H A D | GaAs.out | 75 spgroup 216
275 spgroup 216
|
| /dports/science/berkeleygw/BGW-2.0.0/examples/DFT/GaAs/abinit/reference/01-Density/ |
| H A D | GaAs.out | 73 spgroup 216
287 spgroup 216
|
| /dports/science/py-abipy/abipy-0.9.0/abipy/data/refs/ |
| H A D | dryrun.abo | 105 spgroup 227
|
| /dports/science/berkeleygw/BGW-2.0.0/examples/DFT/GaAs/abinit/reference/02-Wfn/ |
| H A D | GaAs.out | 75 spgroup 216
286 spgroup 216
|
| /dports/science/berkeleygw/BGW-2.0.0/examples/DFT/GaAs/abinit/reference/03-Wfnq/ |
| H A D | GaAs.out | 80 spgroup 216
323 spgroup 216
|
| /dports/devel/m17n-db/m17n-db-1.8.0/MIM/ |
| H A D | kn-typewriter.mim | 297 (spgroup
779 (spgroup (move @-) (insert "")(commit)))
|
| /dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/ABINIT/01-scf/reference/ |
| H A D | out | 98 spgroup 227
438 spgroup 227
|
| /dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/ABINIT/04-wfn_co/reference/ |
| H A D | out | 91 spgroup 227
545 spgroup 227
|
| /dports/science/py-abipy/abipy-0.9.0/abipy/test_files/ |
| H A D | ctrlM_run.abo | 239 spgroup 142
|
| /dports/science/py-abipy/abipy-0.9.0/abipy/data/refs/si_ebands/ |
| H A D | run.abo | 153 spgroup 227
603 spgroup 227
|
| /dports/science/py-phonopy/phonopy-2.11.0/example/Si-abinit/ |
| H A D | supercell-001.out | 137 spgroup 35
1165 spgroup 35
|
| /dports/science/py-phonopy/phonopy-2.11.0/example/NaCl-abinit/ |
| H A D | supercell-001.out | 132 spgroup 99
1157 spgroup 99
|
| H A D | supercell-002.out | 132 spgroup 99
1161 spgroup 99
|
| /dports/science/phonopy/phonopy-2.11.0/example/Si-abinit/ |
| H A D | supercell-001.out | 137 spgroup 35
1165 spgroup 35
|
| /dports/science/phonopy/phonopy-2.11.0/example/NaCl-abinit/ |
| H A D | supercell-002.out | 132 spgroup 99
1161 spgroup 99
|