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/dports/science/xcrysden/xcrysden-1.6.2/F/
H A Dlatgen.f90235 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 …]
H A Dpwi2xsf_old.f342 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 …]
H A Dpw_util.f59 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dlatgen.f90219 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/tools/
H A Dcell2ibrav.f9016 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 …]
H A Dpwi2xsf.f90101 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 …]
/dports/science/PETSc/petsc-3.14.1/src/dm/tutorials/
H A Dex20.c16 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 …]
H A Dex21.c18 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example02/
H A Drun_example104 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/example19/reference/
H A Ddiam.ahc.fine.out126 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 …]
H A Ddiam.ahc.coarse.out89 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/examples/example09/
H A Drun_example110 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/vdwDF_example/
H A Drun_example_delta_scf110 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 …]
/dports/science/PETSc/petsc-3.14.1/src/dm/impls/swarm/
H A Dswarmpic.c49 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_lattice-ibrav/
H A Dlattice-ibrav14.in6 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,
H A Dlattice-ibrav14-kauto.in6 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,
/dports/science/xcrysden/xcrysden-1.6.2/examples/PWSCF_files/lattices.d/
H A Dibrav14_celldm.in7 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,
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ph_ahc_diam/
H A Dbenchmark.out.git.inp=diam.ahc2.in.args=267 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/tetra_example/reference/
H A Dal.elph.out77 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/lib/qmmm/example-ec/qm-pw/
H A Dwater.in14 celldm(1) = 18.642155649244,
15 celldm(2) = 1.,
16 celldm(3) = 1.,
17 celldm(4) = 0.,
18 celldm(5) = 0.,
19 celldm(6) = 0.,
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/cp_h2o/
H A Dh2o-mt-blyp-4.in18 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,
H A Dh2o-mt-blyp-3.in18 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,
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/cp_o2/
H A Do2-us-para-pbe-6.in20 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
H A Do2-us-para-pbe-1.in20 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
H A Do2-us-para-pbe-2.in20 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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