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Searched refs:lattice_unita (Results 51 – 75 of 134) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/
H A Dlcao_wvfnc.F56 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
67 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
237 write(6,1241) lattice_unita(1,1),
238 > lattice_unita(2,1),
239 > lattice_unita(3,1)
240 write(6,1242) lattice_unita(1,2),
241 > lattice_unita(2,2),
242 > lattice_unita(3,2)
243 write(6,1243) lattice_unita(1,3),
244 > lattice_unita(2,3),
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/minimizer/
H A Dband_minimizer.F65 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
68 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
414 write(luout,1241) lattice_unita(1,1),
415 > lattice_unita(2,1),
416 > lattice_unita(3,1)
417 write(luout,1242) lattice_unita(1,2),
418 > lattice_unita(2,2),
419 > lattice_unita(3,2)
420 write(luout,1243) lattice_unita(1,3),
421 > lattice_unita(2,3),
[all …]
H A Dc_cgsd_energy_stress.F27 real*8 lattice_omega,lattice_unita
29 external lattice_omega,lattice_unita
94 ht(u,v)=lattice_unita(v,u)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/
H A Dlcao_wvfnc.F56 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
67 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
237 write(6,1241) lattice_unita(1,1),
238 > lattice_unita(2,1),
239 > lattice_unita(3,1)
240 write(6,1242) lattice_unita(1,2),
241 > lattice_unita(2,2),
242 > lattice_unita(3,2)
243 write(6,1243) lattice_unita(1,3),
244 > lattice_unita(2,3),
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/
H A Dpspw_wannier.F65 real*8 lattice_unita,lattice_unitg,control_wannier_timestep
73 external lattice_unita,lattice_unitg,control_wannier_timestep
186 write(luout,1241) lattice_unita(1,1),
187 > lattice_unita(2,1),
188 > lattice_unita(3,1)
189 write(luout,1242) lattice_unita(1,2),
190 > lattice_unita(2,2),
191 > lattice_unita(3,2)
192 write(luout,1243) lattice_unita(1,3),
193 > lattice_unita(2,3),
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/cpsd/
H A Dofpwsd.F88 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut local
95 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
474 write(luout,1241) lattice_unita(1,1),
475 > lattice_unita(2,1),
476 > lattice_unita(3,1)
477 write(luout,1242) lattice_unita(1,2),
478 > lattice_unita(2,2),
479 > lattice_unita(3,2)
480 write(luout,1243) lattice_unita(1,3),
481 > lattice_unita(2,3),
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/minimizer/
H A Dband_minimizer.F65 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
68 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
446 write(luout,1241) lattice_unita(1,1),
447 > lattice_unita(2,1),
448 > lattice_unita(3,1)
449 write(luout,1242) lattice_unita(1,2),
450 > lattice_unita(2,2),
451 > lattice_unita(3,2)
452 write(luout,1243) lattice_unita(1,3),
453 > lattice_unita(2,3),
[all …]
H A Dc_cgsd_energy_stress.F27 real*8 lattice_omega,lattice_unita
29 external lattice_omega,lattice_unita
94 ht(u,v)=lattice_unita(v,u)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/cpsd/
H A Dofpwsd.F88 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
95 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
474 write(luout,1241) lattice_unita(1,1),
475 > lattice_unita(2,1),
476 > lattice_unita(3,1)
477 write(luout,1242) lattice_unita(1,2),
478 > lattice_unita(2,2),
479 > lattice_unita(3,2)
480 write(luout,1243) lattice_unita(1,3),
481 > lattice_unita(2,3),
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/
H A Dcgsdv5.F69 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
77 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
467 write(luout,1241) lattice_unita(1,1),
468 > lattice_unita(2,1),
469 > lattice_unita(3,1)
470 write(luout,1242) lattice_unita(1,2),
471 > lattice_unita(2,2),
472 > lattice_unita(3,2)
473 write(luout,1243) lattice_unita(1,3),
474 > lattice_unita(2,3),
[all …]
H A Dmmmdv1.F79 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
88 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
319 write(luout,1241) lattice_unita(1,1),
320 > lattice_unita(2,1),
321 > lattice_unita(3,1)
322 write(luout,1242) lattice_unita(1,2),
323 > lattice_unita(2,2),
324 > lattice_unita(3,2)
325 write(luout,1243) lattice_unita(1,3),
326 > lattice_unita(2,3),
[all …]
H A Dcgoptimize1.F85 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
93 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
371 write(luout,1241) lattice_unita(1,1),
372 > lattice_unita(2,1),
373 > lattice_unita(3,1)
374 write(luout,1242) lattice_unita(1,2),
375 > lattice_unita(2,2),
376 > lattice_unita(3,2)
377 write(luout,1243) lattice_unita(1,3),
378 > lattice_unita(2,3),
[all …]
H A Dcgmdv5.F82 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
90 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
541 write(luout,1241) lattice_unita(1,1),
542 > lattice_unita(2,1),
543 > lattice_unita(3,1)
544 write(luout,1242) lattice_unita(1,2),
545 > lattice_unita(2,2),
546 > lattice_unita(3,2)
547 write(luout,1243) lattice_unita(1,3),
548 > lattice_unita(2,3),
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cpsd/
H A Dpaw_sd.F279 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut local
285 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
708 write(6,1241) lattice_unita(1,1),
709 > lattice_unita(2,1),
710 > lattice_unita(3,1)
711 write(6,1242) lattice_unita(1,2),
712 > lattice_unita(2,2),
713 > lattice_unita(3,2)
714 write(6,1243) lattice_unita(1,3),
715 > lattice_unita(2,3),
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/
H A Dcgsdv5.F69 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
77 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
481 write(luout,1241) lattice_unita(1,1),
482 > lattice_unita(2,1),
483 > lattice_unita(3,1)
484 write(luout,1242) lattice_unita(1,2),
485 > lattice_unita(2,2),
486 > lattice_unita(3,2)
487 write(luout,1243) lattice_unita(1,3),
488 > lattice_unita(2,3),
[all …]
H A Dcgoptimize1.F85 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut local
93 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
371 write(luout,1241) lattice_unita(1,1),
372 > lattice_unita(2,1),
373 > lattice_unita(3,1)
374 write(luout,1242) lattice_unita(1,2),
375 > lattice_unita(2,2),
376 > lattice_unita(3,2)
377 write(luout,1243) lattice_unita(1,3),
378 > lattice_unita(2,3),
[all …]
H A Dmmmdv1.F79 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
88 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
324 write(luout,1241) lattice_unita(1,1),
325 > lattice_unita(2,1),
326 > lattice_unita(3,1)
327 write(luout,1242) lattice_unita(1,2),
328 > lattice_unita(2,2),
329 > lattice_unita(3,2)
330 write(luout,1243) lattice_unita(1,3),
331 > lattice_unita(2,3),
[all …]
H A Dcgmdv5.F82 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut local
90 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
501 write(luout,1241) lattice_unita(1,1),
502 > lattice_unita(2,1),
503 > lattice_unita(3,1)
504 write(luout,1242) lattice_unita(1,2),
505 > lattice_unita(2,2),
506 > lattice_unita(3,2)
507 write(luout,1243) lattice_unita(1,3),
508 > lattice_unita(2,3),
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cpsd/
H A Dpaw_sd.F279 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
285 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
708 write(6,1241) lattice_unita(1,1),
709 > lattice_unita(2,1),
710 > lattice_unita(3,1)
711 write(6,1242) lattice_unita(1,2),
712 > lattice_unita(2,2),
713 > lattice_unita(3,2)
714 write(6,1243) lattice_unita(1,3),
715 > lattice_unita(2,3),
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/coulomb/
H A Dcoulomb_screened.F90 a(i,1) = lattice_unita(i,1)/nx
91 a(i,2) = lattice_unita(i,2)/ny
92 a(i,3) = lattice_unita(i,3)/nz
692 real*8 lattice_unita,lattice_omega
693 external lattice_unita,lattice_omega
712 a(i,1) = lattice_unita(i,1)/np1
713 a(i,2) = lattice_unita(i,2)/np2
714 a(i,3) = lattice_unita(i,3)/np3
867 a(i,1) = lattice_unita(i,1)/nx
868 a(i,2) = lattice_unita(i,2)/ny
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/hfx/
H A Dpspw_hfx_localized.F395 real*8 lattice_unita local
396 external lattice_unita
458 a(1,1) = lattice_unita(1,1)
459 a(2,1) = lattice_unita(2,1)
460 a(3,1) = lattice_unita(3,1)
461 a(1,2) = lattice_unita(1,2)
462 a(2,2) = lattice_unita(2,2)
463 a(3,2) = lattice_unita(3,2)
464 a(1,3) = lattice_unita(1,3)
465 a(2,3) = lattice_unita(2,3)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/hfx/
H A Dpspw_hfx_localized.F395 real*8 lattice_unita
396 external lattice_unita
458 a(1,1) = lattice_unita(1,1)
459 a(2,1) = lattice_unita(2,1)
460 a(3,1) = lattice_unita(3,1)
461 a(1,2) = lattice_unita(1,2)
462 a(2,2) = lattice_unita(2,2)
463 a(3,2) = lattice_unita(3,2)
464 a(1,3) = lattice_unita(1,3)
465 a(2,3) = lattice_unita(2,3)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/coulomb/
H A Dcoulomb_screened.F100 a(i,1) = lattice_unita(i,1)/nx
101 a(i,2) = lattice_unita(i,2)/ny
102 a(i,3) = lattice_unita(i,3)/nz
350 unita(i,j) = lattice_unita(i,j)
833 real*8 lattice_unita,lattice_omega local
853 a(i,1) = lattice_unita(i,1)/np1
854 a(i,2) = lattice_unita(i,2)/np2
855 a(i,3) = lattice_unita(i,3)/np3
1008 a(i,1) = lattice_unita(i,1)/nx
1009 a(i,2) = lattice_unita(i,2)/ny
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/lattice/
H A Dstrfac.F1031 real*8 lattice_unitg,lattice_unita
1032 external lattice_unitg,lattice_unita
1039 > - ( lattice_unita(1,1)
1040 > + lattice_unita(1,2)
1041 > + lattice_unita(1,3) )/2.0d0
1043 > - ( lattice_unita(2,1)
1044 > + lattice_unita(2,2)
1045 > + lattice_unita(2,3) )/2.0d0
1047 > - ( lattice_unita(3,1)
1048 > + lattice_unita(3,2)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/cpsd/
H A Dband_sd.F99 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
106 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
557 write(luout,1241) lattice_unita(1,1),
558 > lattice_unita(2,1),
559 > lattice_unita(3,1)
560 write(luout,1242) lattice_unita(1,2),
561 > lattice_unita(2,2),
562 > lattice_unita(3,2)
563 write(luout,1243) lattice_unita(1,3),
564 > lattice_unita(2,3),
[all …]

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