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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_collocate_density.F800 la_max(iset), zeta(ipgf, iset), la_min(iset), &
1694 iset = tasks(itask)%iset
1759 ncoa = npgfa(iset)*ncoset(la_max(iset))
1820 la_max(iset), zeta(ipgf, iset), la_min(iset), &
1832 la_max(iset), zeta(ipgf, iset), la_min(iset), &
2104 iset = tasks(itask)%iset
2171 ncoa = npgfa(iset)*ncoset(la_max(iset))
2251 la_max(iset), zeta(ipgf, iset), la_min(iset), &
2261 la_max(iset), zeta(ipgf, iset), la_min(iset), &
2435 ncoa = npgfa(iset)*ncoset(la_max(iset))
[all …]
H A Dqs_o3c_methods.F180 DO iset = 1, nseta
182 IF (set_radius_a(iset) + set_radius_b(jset) < dij) CYCLE
184 IF (set_radius_a(iset) + set_radius_c(kset) < dik) CYCLE
187 ncoa = npgfa(iset)*ncoset(la_max(iset))
191 sgfa = first_sgfa(1, iset)
195 egfa = sgfa + nsgfa(iset) - 1
207 … CALL overlap3(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
212 … CALL overlap3(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
217 ALLOCATE (sabc_contr(nsgfa(iset), nsgfb(jset), nsgfc(kset)))
223 sabc_contr(1:nsgfa(iset), 1:nsgfb(jset), 1:nsgfc(kset))
[all …]
H A Dqs_kinetic.F153 irow, iset, jatom, jkind, jset, ldsab, & local
372 DO iset = 1, nseta
374 ncoa = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
375 sgfa = first_sgfa(1, iset)
379 IF (set_radius_a(iset) + set_radius_b(jset) < tab) CYCLE
390 … CALL block_add("OUT", kab, nsgfa(iset), nsgfb(jset), p_block, sgfa, sgfb, trans=trans)
391 …CALL decontraction(kab, pab, scon_a(:, sgfa:), ncoa, nsgfa(iset), scon_b(:, sgfb:), ncob, nsgfb(js…
394 … CALL kinetic(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
405 … CALL kinetic(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
410 CALL contraction(kab, qab, ca=scon_a(:, sgfa:), na=ncoa, ma=nsgfa(iset), &
[all …]
/dports/math/suitesparse-config/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-klu/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/
H A Dvaspparchgplugin.c211 int chargedensity, error, iset, n; in read_vaspparchg_data() local
240 for(error = iset = 0; iset <= set && iset < 2 && !error; ++iset) { in read_vaspparchg_data()
241 char const *dataname = data->vol[iset].dataname; in read_vaspparchg_data()
242 int const xsize = data->vol[iset].xsize; in read_vaspparchg_data()
243 int const ysize = data->vol[iset].ysize; in read_vaspparchg_data()
244 int const zsize = data->vol[iset].zsize; in read_vaspparchg_data()
264 if (iset == set) datablock[n] = value; in read_vaspparchg_data()
265 else if (set >= 2 && iset == 0) datablock[n] = 0.5 * value; in read_vaspparchg_data()
266 else if (set == 2 && iset == 1) datablock[n] += 0.5 * value; in read_vaspparchg_data()
267 else if (set == 3 && iset == 1) datablock[n] -= 0.5 * value; in read_vaspparchg_data()
[all …]
/dports/math/suitesparse-btf/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-amd/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-rbio/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-ldl/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-mongoose/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-colamd/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-cholmod/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-spqr/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-slip_lu/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-ccolamd/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-camd/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-umfpack/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-csparse/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-cxsparse/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/math/suitesparse-graphblas/SuiteSparse-5.10.1/GraphBLAS/GraphBLAS/@GrB/
H A Dmis.m1 function iset = mis (A, check)
4 % iset = GrB.mis (A) ;
8 % logical vector, iset, where iset(i) of true implies node i is a member of
16 % iset = GrB.mis (A, 'check') ;
62 iset = GrB (n, 1, 'logical') ; variable
77 % from the candidate set at the begining, and added to the iset.
82 % add all singletons to iset
83 % iset (degree == 0) = 1
84 iset = GrB.assign (iset, degrees, true, sr_desc) ; variable
107 iset = GrB.eadd (iset, '|', new_members) ; variable
[all …]
/dports/science/afni/afni-AFNI_21.3.16/src/scripts_install/
H A D@afni_refacer_make_onebigA1243 set iset = $argv[1]
44 if ( ! -f $iset ) then
45 echo "** @afni_refacer_make_onebigA12 -- can't find input $iset -- exiting :(" ; exit 1
62 set ppp = `@GetAfniPrefix $iset`
71 3dcopy $iset junk_reface.INPUT.nii
74 set iset = junk_reface.INPUT.nii
78 3dUnifize -GM -prefix junk_reface.U.nii $iset
/dports/science/afni/afni-AFNI_21.3.16/src/
H A D3dMultiThresh.c186 if( iset != NULL ) in main()
191 if( iset == NULL ) in main()
193 DSET_load(iset) ; CHECK_LOAD_ERROR(iset) ; in main()
345 if( iset == NULL ) in main()
373 nval = DSET_NVALS(iset) ; in main()
374 nvox = DSET_NVOX(iset) ; in main()
474 DSET_unload(iset) ; in main()
486 DSET_unload(iset) ; in main()
487 oset = EDIT_empty_copy(iset) ; in main()
504 DSET_unload(iset) ; in main()
[all …]
/dports/math/suitesparse-klu/SuiteSparse-5.10.1/GraphBLAS/Demo/Source/
H A Dmis.c54 GrB_Vector iset = NULL ; in mis() local
75 GrB_Vector_new (&iset, GrB_BOOL, n) ; in mis()
100 GrB_Vector_assign_BOOL (iset, degrees, NULL, true, GrB_ALL, n, GrB_DESC_RC); in mis()
129 GrB_Vector_eWiseAdd_BinaryOp (iset, NULL, NULL, GrB_LOR, iset, in mis()
155 GrB_Vector_apply (iset, iset, NULL, GrB_IDENTITY_BOOL, iset, GrB_DESC_R) ; in mis()
158 *iset_output = iset ; in mis()
/dports/math/suitesparse-config/SuiteSparse-5.10.1/GraphBLAS/Demo/Source/
H A Dmis.c54 GrB_Vector iset = NULL ; in mis() local
75 GrB_Vector_new (&iset, GrB_BOOL, n) ; in mis()
100 GrB_Vector_assign_BOOL (iset, degrees, NULL, true, GrB_ALL, n, GrB_DESC_RC); in mis()
129 GrB_Vector_eWiseAdd_BinaryOp (iset, NULL, NULL, GrB_LOR, iset, in mis()
155 GrB_Vector_apply (iset, iset, NULL, GrB_IDENTITY_BOOL, iset, GrB_DESC_R) ; in mis()
158 *iset_output = iset ; in mis()

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