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Searched refs:kcell (Results 1 – 24 of 24) sorted by relevance

/dports/science/siesta/siesta-4.1.5/Util/TS/TBtrans/
H A Dm_tbt_kpoint.F9048 kcell, kdispl) argument
71 integer, intent(out), optional :: kcell(3,3) local
123 if ( present(kcell) ) kcell = kscell
423 if ( present(kcell) ) kcell = kscell
676 kcell, kdispl) argument
695 integer, intent(out), optional :: kcell(3,3) local
731 if ( present(kcell) ) kcell = kscell
802 kcell=kscell, kdispl=kdispl)
806 kcell=kscell, kdispl=kdispl)
810 kcell=kscell, kdispl=kdispl)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tools/
H A Dpbc.py386 kcell = pbcgto.Cell()
387 kcell.atom = 'H 0. 0. 0.'
388 kcell.spin = 1
389 kcell.unit = 'B'
390 kcell.verbose = 0
391 kcell.a = cell.lattice_vectors() * Nk
404 rs = gen_grid.gen_uniform_grids(kcell)
408 corners = np.dot(corners_coord, kcell.a)
420 vG = (kcell.vol/kngs) * fft(vR, kcell.mesh)
432 'kcell': kcell,
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_tensors.F672 IF (kcell > nimg) CYCLE
674 jcell = 1; kcell = 1
694 ASSOCIATE (ai=>alloc_i(jcell, kcell))
695 ASSOCIATE (aj=>alloc_j(jcell, kcell))
696 ASSOCIATE (ak=>alloc_k(jcell, kcell))
979 IF (kcell > nimg) CYCLE
982 jcell = 1; kcell = 1
1193 DO kcell = 1, nimg
1203 DO kcell = 1, jcell
1210 DO kcell = jcell + 1, nimg
[all …]
H A Dfist_neighbor_lists.F297 jx, k, kcell, kx, natom_local_a, ncellmax, nkind, nkind00, tmpdim, xdim, ydim, zdim local
364 DO kcell = -imax_cell, imax_cell
367 IF (cellmap(icell, jcell, kcell) == -1) THEN
369 cellmap(icell, jcell, kcell) = imap
375 neighbor_kind_pair%cell_vector(3) = kcell
H A Dqs_neighbor_lists.F996 kcell, maxat, mol_a, mol_b, nkind, otype, natom local
1227 loop2_kcell: DO kcell = -ncell(3), ncell(3)
1228 sb(3) = sb_pbc(3) + REAL(kcell, dp)
1235 cell_b(3) = kcell
H A Dewalds_multipole.F1584 jkind, k, k1, kcell, l, l1, ncells, & local
1654 DO kcell = -ncells, ncells
1655 cell_v = MATMUL(cell%hmat, REAL((/icell, jcell, kcell/), KIND=dp))
/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/
H A Dchkgmx.F9090 real(dp) :: g2max, k0(3), kcell(3,3) local
93 call reclat( cell, kcell, 1 )
100 call chkgmx( k0, kcell, nMesh, g2max )
H A Dcellxc.F90279 GD(3,nSpin), k, kcell(3,3), kcut, kvec(3), & local
791 call reclat( cell, kcell, 1 )
812 kvec(:) = kcell(:,1)*ii1 + kcell(:,2)*ii2 + kcell(:,3)*ii3
/dports/science/siesta/siesta-4.1.5/Src/
H A Dchkgmx.f105 real(dp):: g2max, k0(3), kcell(3,3) local
108 call reclat( cell, kcell, 1 )
115 call chkgmx( k0, kcell, nMesh, g2max )
H A Dm_ts_electype.F901025 kcell, kdispl ) argument
1049 integer, intent(in), optional :: kcell(3,3) local
1150 if ( present(kcell) ) then
1160 if ( kcell(j, j) == 1 ) cycle
1207 er = er .or. ( this_kcell(i,j) /= kcell(pvt(i),pvt(j))*k )
1209 er = er .or. ( this_kcell(i,j) /= kcell(pvt(i),pvt(j)) )
1224 write(*,'(3(i4,tr1),f8.4)') kcell(:,j), kdispl(j)
1237 this_kcell(:,j) = kcell(:,pvt(j)) * this%Bloch%B(j)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_tensors.F714 IF (kcell > nimg) CYCLE
716 jcell = 1; kcell = 1
736 ASSOCIATE (ai=>alloc_i(jcell, kcell))
737 ASSOCIATE (aj=>alloc_j(jcell, kcell))
738 ASSOCIATE (ak=>alloc_k(jcell, kcell))
1126 IF (kcell > nimg) CYCLE
1129 jcell = 1; kcell = 1
1333 DO kcell = 1, nimg
1343 DO kcell = 1, jcell
1350 DO kcell = jcell + 1, nimg
[all …]
H A Dmp2_integrals.F238 handle4, i, i_counter, itmp(2), j, jcell, kcell, LLL, max_row_col_local, & local
928 DO kcell = 1, jcell
929 CALL dbcsr_t_copy(t_3c_O(jcell, kcell), t_3c_tmp)
930 …CALL dbcsr_t_copy(t_3c_tmp, t_3c_O(kcell, jcell), order=[1, 3, 2], summation=.TRUE., move_data=.TR…
931 CALL dbcsr_t_filter(t_3c_O(kcell, jcell), qs_env%mp2_env%ri_rpa_im_time%eps_filter)
935 DO kcell = jcell + 1, nimg
936 CALL dbcsr_t_copy(t_3c_O(jcell, kcell), t_3c_tmp)
937 …CALL dbcsr_t_copy(t_3c_tmp, t_3c_O(kcell, jcell), order=[1, 3, 2], summation=.FALSE., move_data=.T…
938 CALL dbcsr_t_filter(t_3c_O(kcell, jcell), qs_env%mp2_env%ri_rpa_im_time%eps_filter)
H A Dfist_neighbor_lists.F297 jx, k, kcell, kx, natom_local_a, ncellmax, nkind, nkind00, tmpdim, xdim, ydim, zdim local
364 DO kcell = -imax_cell, imax_cell
367 IF (cellmap(icell, jcell, kcell) == -1) THEN
369 cellmap(icell, jcell, kcell) = imap
375 neighbor_kind_pair%cell_vector(3) = kcell
H A Dqs_neighbor_lists.F996 kcell, maxat, mol_a, mol_b, nkind, otype, natom, inode, nnode, nentry local
1227 loop2_kcell: DO kcell = -ncell(3), ncell(3)
1228 sb(3) = sb_pbc(3) + REAL(kcell, dp)
1235 cell_b(3) = kcell
H A Dewalds_multipole.F1580 jkind, k, k1, kcell, l, l1, ncells, & local
1650 DO kcell = -ncells, ncells
1651 cell_v = MATMUL(cell%hmat, REAL((/icell, jcell, kcell/), KIND=dp))
/dports/math/deal.ii/dealii-803d21ff957e349b3799cd3ef2c840bc78734305/include/deal.II/meshworker/
H A Dassembler.h687 const unsigned int kcell = in assemble() local
690 global.add(dof1[jcell], dof2[kcell], local(j, k)); in assemble()
869 const unsigned int kcell = in assemble() local
884 .global_to_local(dof2[kcell]) in assemble()
957 const unsigned int kcell = in assemble_fluxes() local
972 .global_to_local(dof2[kcell]) in assemble_fluxes()
1020 const unsigned int kcell = in assemble_up() local
1035 .global_to_local(dof2[kcell]) in assemble_up()
1083 const unsigned int kcell = in assemble_down() local
1149 const unsigned int kcell = in assemble_in() local
[all …]
/dports/graphics/vpaint/vpaint-1.7/src/Gui/VectorAnimationComplex/
H A DInbetweenEdge.cpp101 foreach(KeyCell * kcell, beforeCells()) in InbetweenEdge()
102 addMeToTemporalStarAfterOf_(kcell); in InbetweenEdge()
103 foreach(KeyCell * kcell, afterCells()) in InbetweenEdge()
104 addMeToTemporalStarBeforeOf_(kcell); in InbetweenEdge()
123 foreach(KeyCell * kcell, beforeCells()) in InbetweenEdge()
124 addMeToTemporalStarAfterOf_(kcell); in InbetweenEdge()
125 foreach(KeyCell * kcell, afterCells()) in InbetweenEdge()
126 addMeToTemporalStarBeforeOf_(kcell); in InbetweenEdge()
/dports/science/hypre/hypre-2.23.0/src/sstruct_ls/
H A Dfac_restrict2.c534 HYPRE_Int icell, jcell, kcell, ijkcell; in hypre_FACRestrict2() local
747 kcell= 1; in hypre_FACRestrict2()
750 kcell= 0; in hypre_FACRestrict2()
769 MapCellRank(icell, jcell , kcell, ijkcell); in hypre_FACRestrict2()
/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/
H A Dcellxc.F90392 GD(3,nSpin), k, kcell(3,3), kcut, kvec(3), & local
845 call reclat( cell, kcell, 1 )
866 kvec(:) = kcell(:,1)*ii1 + kcell(:,2)*ii2 + kcell(:,3)*ii3
/dports/databases/mongodb36/mongodb-src-r3.6.23/src/third_party/wiredtiger/src/include/
H A Dbtree.i1047 WT_CELL *kcell, *vcell; in __wt_row_leaf_value_cell() local
1071 page, copy, NULL, &kcell, &key, &size) && kcell == NULL) in __wt_row_leaf_value_cell()
1074 __wt_cell_unpack(kcell, &unpack); in __wt_row_leaf_value_cell()
/dports/dns/unbound/unbound-1.14.0/contrib/
H A Dwarmup.sh64 kcell.kz
H A Dwarmup.cmd68 kcell.kz
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dcell_types.F634 INTEGER :: icell, jcell, kcell local
648 DO kcell = -periodic(3), periodic(3)
649 r = REAL((/icell, jcell, kcell/), dp)
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dcell_types.F634 INTEGER :: icell, jcell, kcell local
648 DO kcell = -periodic(3), periodic(3)
649 r = REAL((/icell, jcell, kcell/), dp)