/dports/science/xcrysden/xcrysden-1.6.2/F/ |
H A D | latgen.f90 | 235 a2(2)=celldm(1)*celldm(2) 236 a3(3)=celldm(1)*celldm(3) 316 a2(1)=celldm(1)*celldm(2)*celldm(4) 318 a3(3)=celldm(1)*celldm(3) 331 a3(1)=celldm(1)*celldm(3)*celldm(5) 345 a2(1) = celldm(1) * celldm(2) * celldm(4) 362 a3(1) = celldm(1) * celldm(3) * celldm(5) 377 -celldm(4)**2-celldm(5)**2-celldm(6)**2) 382 a2(1)=celldm(1)*celldm(2)*celldm(6) 384 a3(1)=celldm(1)*celldm(3)*celldm(5) [all …]
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H A D | pwi2xsf_old.f | 342 if ( celldm( 2 ) .le. 0.d0 .or. celldm( 3 ) .le. 0.d0 ) 352 if ( celldm( 1 ) .le. 0.d0 .or. celldm( 2 ) .le. 0.d0 383 if ( celldm( 2 ) .le. 0.d0 .or. celldm( 3 ) .le. 0.d0 ) 426 if ( celldm( 2 ) .le. 0.d0 .or. celldm( 3 ) .le. 0.d0 433 p2( 1 ) = celldm( 2 ) * celldm( 4 ) 452 p3(1) = celldm(3)*celldm(5) 468 p2(1) = celldm(2) * celldm(4) 494 $ + 2.d0 * celldm( 4 ) * celldm( 5 ) * celldm( 6 ) 505 p2( 1 ) = celldm( 2 ) * celldm( 6 ) 507 p3( 1 ) = celldm( 3 ) * celldm( 5 ) [all …]
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H A D | pw_util.f | 59 real*8 celldm(6), pv(3,3), cv(3,3) local 80 cv(3,3) = celldm(3) ! C/A 93 cv(2,2) = celldm(2) ! B/A 94 cv(3,3) = celldm(3) ! C/A 105 cv(1,2) = pv(1,2)/celldm(1) 106 cv(2,2) = pv(2,2)/celldm(1) 107 cv(3,3) = celldm(3) ! C/A 118 cv(2,2) = celldm(2) ! B/A 119 cv(1,3) = pv(1,3)/celldm(1) 120 cv(3,3) = pv(3,3)/celldm(1) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | latgen.f90 | 219 a2(2)=celldm(1)*celldm(2) 220 a3(3)=celldm(1)*celldm(3) 298 a2(1)=celldm(1)*celldm(2)*celldm(4) 300 a3(3)=celldm(1)*celldm(3) 313 a3(1)=celldm(1)*celldm(3)*celldm(5) 327 a2(1) = celldm(1) * celldm(2) * celldm(4) 345 a3(1) = celldm(1) * celldm(3) * celldm(5) 360 -celldm(4)**2-celldm(5)**2-celldm(6)**2) 364 a2(1)=celldm(1)*celldm(2)*celldm(6) 366 a3(1)=celldm(1)*celldm(3)*celldm(5) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/tools/ |
H A D | cell2ibrav.f90 | 16 REAL(DP) :: celldm(6) variable 29 celldm = 0._dp 32 WRITE(*,'(" celldm(1) = ",f15.8)') celldm(1) 33 IF( celldm(2) /= 0._dp) WRITE(*,'(" celldm(2) = ",f15.8)') celldm(2) 34 IF( celldm(3) /= 0._dp) WRITE(*,'(" celldm(3) = ",f15.8)') celldm(3) 35 IF( celldm(4) /= 0._dp) WRITE(*,'(" celldm(4) = ",f15.8)') celldm(4) 36 IF( celldm(5) /= 0._dp) WRITE(*,'(" celldm(5) = ",f15.8)') celldm(5) 37 IF( celldm(6) /= 0._dp) WRITE(*,'(" celldm(6) = ",f15.8)') celldm(6) 49 WRITE(*,'(3f15.8)') e(:,1)/celldm(1) 50 WRITE(*,'(3f15.8)') e(:,2)/celldm(1) [all …]
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H A D | pwi2xsf.f90 | 101 celldm(1) = 0.0d0 120 celldm(2) = b / a 121 celldm(3) = c / a 122 celldm(4) = cosab 123 celldm(5) = cosac 124 celldm(6) = cosbc 423 if ( celldm( 1 ) .le. 0.d0 .or. celldm( 3 ) .le. 0.d0 ) & 427 c3(3) = celldm(3) 433 if ( celldm( 1 ) .le. 0.d0 .or. celldm( 2 ) .le. 0.d0 & 437 c2(2) = celldm(2) [all …]
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/dports/science/PETSc/petsc-3.14.1/src/dm/tutorials/ |
H A D | ex20.c | 16 DM celldm = NULL,swarm; in pic_insert_DMDA() local 33 ierr = DMSetFromOptions(celldm);CHKERRQ(ierr); in pic_insert_DMDA() 34 ierr = DMSetUp(celldm);CHKERRQ(ierr); in pic_insert_DMDA() 80 ierr = DMDestroy(&celldm);CHKERRQ(ierr); in pic_insert_DMDA() 155 ierr = DMDestroy(&celldm);CHKERRQ(ierr); in pic_insert_DMPLEX_with_cell_list() 156 celldm = distributedMesh; in pic_insert_DMPLEX_with_cell_list() 169 ierr = DMSetUp(celldm);CHKERRQ(ierr); in pic_insert_DMPLEX_with_cell_list() 202 ierr = DMDestroy(&celldm);CHKERRQ(ierr); in pic_insert_DMPLEX_with_cell_list() 225 celldm = distributedMesh; in pic_insert_DMPLEX() 238 ierr = DMSetUp(celldm);CHKERRQ(ierr); in pic_insert_DMPLEX() [all …]
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H A D | ex21.c | 18 DM celldm,swarm; in pic_advect() local 44 ierr = DMSetFromOptions(celldm);CHKERRQ(ierr); in pic_advect() 46 ierr = DMSetUp(celldm);CHKERRQ(ierr); in pic_advect() 71 ierr = DMDestroy(&celldm);CHKERRQ(ierr); in pic_advect() 72 celldm = distributedMesh; in pic_advect() 75 ierr = DMSetFromOptions(celldm);CHKERRQ(ierr); in pic_advect() 80 ierr = DMSetUp(celldm);CHKERRQ(ierr); in pic_advect() 98 ierr = DMSwarmSetCellDM(swarm,celldm);CHKERRQ(ierr); in pic_advect() 151 ierr = DMView(celldm,viewer);CHKERRQ(ierr); in pic_advect() 225 ierr = DMView(celldm,viewer);CHKERRQ(ierr); in pic_advect() [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example02/ |
H A D | run_example | 104 celldm(1) = 12.0, 105 celldm(2) = 1.0, 106 celldm(3) = 1.0, 107 celldm(4) = 0.0, 108 celldm(5) = 0.0, 109 celldm(6) = 0.0, 169 celldm(2) = 1.0, 170 celldm(3) = 1.0, 171 celldm(4) = 0.0, 172 celldm(5) = 0.0, [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/example19/reference/ |
H A D | diam.ahc.fine.out | 126 celldm(1)= 6.64000 celldm(2)= 0.00000 celldm(3)= 0.00000 127 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 225 celldm(1)= 6.640000 celldm(2)= 0.000000 celldm(3)= 0.000000 226 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 328 celldm(1)= 6.64000 celldm(2)= 0.00000 celldm(3)= 0.00000 329 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 421 celldm(1)= 6.640000 celldm(2)= 0.000000 celldm(3)= 0.000000 422 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 524 celldm(1)= 6.64000 celldm(2)= 0.00000 celldm(3)= 0.00000 525 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 [all …]
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H A D | diam.ahc.coarse.out | 89 celldm(1)= 6.64000 celldm(2)= 0.00000 celldm(3)= 0.00000 90 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 190 celldm(1)= 6.640000 celldm(2)= 0.000000 celldm(3)= 0.000000 191 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 293 celldm(1)= 6.64000 celldm(2)= 0.00000 celldm(3)= 0.00000 294 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 388 celldm(1)= 6.640000 celldm(2)= 0.000000 celldm(3)= 0.000000 389 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 491 celldm(1)= 6.64000 celldm(2)= 0.00000 celldm(3)= 0.00000 492 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example09/ |
H A D | run_example | 110 celldm(2) = 0.0, 111 celldm(3) = 0.0, 112 celldm(4) = 0.0, 113 celldm(5) = 0.0, 114 celldm(6) = 0.0, 243 celldm(2) = 0.0, 244 celldm(3) = 0.0, 245 celldm(4) = 0.0, 246 celldm(5) = 0.0, 247 celldm(6) = 0.0, [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/vdwDF_example/ |
H A D | run_example_delta_scf | 110 celldm(1) = 4.6411700000 111 celldm(3) = 2.7264000000 165 celldm(1) = 4.6511700000 166 celldm(3) = 2.7264000000 219 celldm(1) = 4.6311700000 220 celldm(3) = 2.7264000000 275 celldm(1) = 15.0 277 celldm(3) = 1.22727272727273 331 celldm(1) = 15.05 333 celldm(3) = 1.22727272727273 [all …]
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/dports/science/PETSc/petsc-3.14.1/src/dm/impls/swarm/ |
H A D | swarmpic.c | 49 DM celldm; in DMSwarmSetPointsUniformCoordinates() local 61 ierr = DMSwarmGetCellDM(dm,&celldm);CHKERRQ(ierr); in DMSwarmSetPointsUniformCoordinates() 221 DM celldm; in DMSwarmSetPointCoordinates() local 238 ierr = DMSwarmGetCellDM(dm,&celldm);CHKERRQ(ierr); in DMSwarmSetPointCoordinates() 387 DM celldm; in DMSwarmInsertPointsUsingCellDM() local 392 ierr = DMSwarmGetCellDM(dm,&celldm);CHKERRQ(ierr); in DMSwarmInsertPointsUsingCellDM() 435 DM celldm; in DMSwarmSetPointCoordinatesCellwise() local 440 ierr = DMSwarmGetCellDM(dm,&celldm);CHKERRQ(ierr); in DMSwarmSetPointCoordinatesCellwise() 494 DM celldm; in DMSwarmProjectFields() local 503 ierr = DMSwarmGetCellDM(dm,&celldm);CHKERRQ(ierr); in DMSwarmProjectFields() [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_lattice-ibrav/ |
H A D | lattice-ibrav14.in | 6 celldm(1) =10.0, 7 celldm(2) = 1.5, 8 celldm(3) = 2.0, 9 celldm(4) = 0.1, 10 celldm(5) = 0.2, 11 celldm(6) = 0.3,
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H A D | lattice-ibrav14-kauto.in | 6 celldm(1) =10.0, 7 celldm(2) = 1.5, 8 celldm(3) = 2.0, 9 celldm(4) = 0.1, 10 celldm(5) = 0.2, 11 celldm(6) = 0.3,
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/dports/science/xcrysden/xcrysden-1.6.2/examples/PWSCF_files/lattices.d/ |
H A D | ibrav14_celldm.in | 7 celldm(1) = 6.944, 8 celldm(2) = 1.2, 9 celldm(3) = 1.6, 10 celldm(4) = 0.8, 11 celldm(5) = 0.7, 12 celldm(6) = 0.4,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ph_ahc_diam/ |
H A D | benchmark.out.git.inp=diam.ahc2.in.args=2 | 67 celldm(1)= 6.64000 celldm(2)= 0.00000 celldm(3)= 0.00000 68 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 170 celldm(1)= 6.640000 celldm(2)= 0.000000 celldm(3)= 0.000000 171 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 307 celldm(1)= 6.64000 celldm(2)= 0.00000 celldm(3)= 0.00000 308 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 401 celldm(1)= 6.640000 celldm(2)= 0.000000 celldm(3)= 0.000000 402 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 538 celldm(1)= 6.64000 celldm(2)= 0.00000 celldm(3)= 0.00000 539 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/tetra_example/reference/ |
H A D | al.elph.out | 77 celldm(1)= 7.628217 celldm(2)= 0.000000 celldm(3)= 0.000000 78 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 165 celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 166 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 260 celldm(1)= 7.628217 celldm(2)= 0.000000 celldm(3)= 0.000000 261 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 348 celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000 349 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 445 celldm(1)= 7.628217 celldm(2)= 0.000000 celldm(3)= 0.000000 446 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/lib/qmmm/example-ec/qm-pw/ |
H A D | water.in | 14 celldm(1) = 18.642155649244, 15 celldm(2) = 1., 16 celldm(3) = 1., 17 celldm(4) = 0., 18 celldm(5) = 0., 19 celldm(6) = 0.,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/cp_h2o/ |
H A D | h2o-mt-blyp-4.in | 18 celldm(1) = 12.0, 19 celldm(2) = 1.0, 20 celldm(3) = 1.0, 21 celldm(4) = 0.0, 22 celldm(5) = 0.0, 23 celldm(6) = 0.0,
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H A D | h2o-mt-blyp-3.in | 18 celldm(1) = 12.0, 19 celldm(2) = 1.0, 20 celldm(3) = 1.0, 21 celldm(4) = 0.0, 22 celldm(5) = 0.0, 23 celldm(6) = 0.0,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/cp_o2/ |
H A D | o2-us-para-pbe-6.in | 20 celldm(1) = 12.0 21 celldm(2) = 1.0 22 celldm(3) = 1.0 23 celldm(4) = 0.0 24 celldm(5) = 0.0 25 celldm(6) = 0.0
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H A D | o2-us-para-pbe-1.in | 20 celldm(1) = 12.0 21 celldm(2) = 1.0 22 celldm(3) = 1.0 23 celldm(4) = 0.0 24 celldm(5) = 0.0 25 celldm(6) = 0.0
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H A D | o2-us-para-pbe-2.in | 20 celldm(1) = 12.0 21 celldm(2) = 1.0 22 celldm(3) = 1.0 23 celldm(4) = 0.0 24 celldm(5) = 0.0 25 celldm(6) = 0.0
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