/dports/science/siesta/siesta-4.1.5/Util/TS/TBtrans/ |
H A D | m_tbt_kpoint.F90 | 48 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)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tools/ |
H A D | pbc.py | 386 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_tensors.F | 672 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 …]
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H A D | fist_neighbor_lists.F | 297 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
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H A D | qs_neighbor_lists.F | 996 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
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H A D | ewalds_multipole.F | 1584 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))
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/ |
H A D | chkgmx.F90 | 90 real(dp) :: g2max, k0(3), kcell(3,3) local 93 call reclat( cell, kcell, 1 ) 100 call chkgmx( k0, kcell, nMesh, g2max )
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H A D | cellxc.F90 | 279 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
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | chkgmx.f | 105 real(dp):: g2max, k0(3), kcell(3,3) local 108 call reclat( cell, kcell, 1 ) 115 call chkgmx( k0, kcell, nMesh, g2max )
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H A D | m_ts_electype.F90 | 1025 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_tensors.F | 714 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 …]
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H A D | mp2_integrals.F | 238 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)
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H A D | fist_neighbor_lists.F | 297 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
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H A D | qs_neighbor_lists.F | 996 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
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H A D | ewalds_multipole.F | 1580 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))
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/dports/math/deal.ii/dealii-803d21ff957e349b3799cd3ef2c840bc78734305/include/deal.II/meshworker/ |
H A D | assembler.h | 687 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 …]
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/dports/graphics/vpaint/vpaint-1.7/src/Gui/VectorAnimationComplex/ |
H A D | InbetweenEdge.cpp | 101 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()
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/dports/science/hypre/hypre-2.23.0/src/sstruct_ls/ |
H A D | fac_restrict2.c | 534 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()
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/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/ |
H A D | cellxc.F90 | 392 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
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/dports/databases/mongodb36/mongodb-src-r3.6.23/src/third_party/wiredtiger/src/include/ |
H A D | btree.i | 1047 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()
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/dports/dns/unbound/unbound-1.14.0/contrib/ |
H A D | warmup.sh | 64 kcell.kz
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H A D | warmup.cmd | 68 kcell.kz
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | cell_types.F | 634 INTEGER :: icell, jcell, kcell local 648 DO kcell = -periodic(3), periodic(3) 649 r = REAL((/icell, jcell, kcell/), dp)
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | cell_types.F | 634 INTEGER :: icell, jcell, kcell local 648 DO kcell = -periodic(3), periodic(3) 649 r = REAL((/icell, jcell, kcell/), dp)
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