/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/ |
H A D | lcao_wvfnc.F | 56 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/minimizer/ |
H A D | band_minimizer.F | 65 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 …]
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H A D | c_cgsd_energy_stress.F | 27 real*8 lattice_omega,lattice_unita 29 external lattice_omega,lattice_unita 94 ht(u,v)=lattice_unita(v,u)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/ |
H A D | lcao_wvfnc.F | 56 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/ |
H A D | pspw_wannier.F | 65 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/cpsd/ |
H A D | ofpwsd.F | 88 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/minimizer/ |
H A D | band_minimizer.F | 65 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 …]
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H A D | c_cgsd_energy_stress.F | 27 real*8 lattice_omega,lattice_unita 29 external lattice_omega,lattice_unita 94 ht(u,v)=lattice_unita(v,u)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/cpsd/ |
H A D | ofpwsd.F | 88 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/ |
H A D | cgsdv5.F | 69 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 …]
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H A D | mmmdv1.F | 79 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 …]
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H A D | cgoptimize1.F | 85 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 …]
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H A D | cgmdv5.F | 82 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cpsd/ |
H A D | paw_sd.F | 279 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/ |
H A D | cgsdv5.F | 69 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 …]
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H A D | cgoptimize1.F | 85 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 …]
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H A D | mmmdv1.F | 79 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 …]
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H A D | cgmdv5.F | 82 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cpsd/ |
H A D | paw_sd.F | 279 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/coulomb/ |
H A D | coulomb_screened.F | 90 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/hfx/ |
H A D | pspw_hfx_localized.F | 395 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/hfx/ |
H A D | pspw_hfx_localized.F | 395 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/coulomb/ |
H A D | coulomb_screened.F | 100 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/lattice/ |
H A D | strfac.F | 1031 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/cpsd/ |
H A D | band_sd.F | 99 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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