/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/structure/ |
H A D | band_structure.F | 1443 integer itetra(4,6) 1753 integer itetra(4,6) local 1833 integer itetra(4,6) local 1938 integer itetra(4,6) 2223 integer itetra(4,6) local 2257 wcube(itetra(1,k)) = wcube(itetra(1,k)) + 0.25d0*ds 2258 wcube(itetra(2,k)) = wcube(itetra(2,k)) + 0.25d0*ds 2259 wcube(itetra(3,k)) = wcube(itetra(3,k)) + 0.25d0*ds 2260 wcube(itetra(4,k)) = wcube(itetra(4,k)) + 0.25d0*ds 2293 integer itetra(4,6) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/structure/ |
H A D | band_structure.F | 1388 integer itetra(4,6) 1698 integer itetra(4,6) local 1778 integer itetra(4,6) local 1883 integer itetra(4,6) 2168 integer itetra(4,6) local 2202 wcube(itetra(1,k)) = wcube(itetra(1,k)) + 0.25d0*ds 2203 wcube(itetra(2,k)) = wcube(itetra(2,k)) + 0.25d0*ds 2204 wcube(itetra(3,k)) = wcube(itetra(3,k)) + 0.25d0*ds 2205 wcube(itetra(4,k)) = wcube(itetra(4,k)) + 0.25d0*ds 2238 integer itetra(4,6) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | dfpt_tetra_mod.f90 | 1549 w(itetra(3)) = w(itetra(4)) 1550 w(itetra(2)) = w(itetra(4)) 1551 w(itetra(1)) = w(itetra(4)) 1558 w(itetra(3)) = w(itetra(4)) 1574 w(itetra(3)) = w(itetra(4)) 1576 w(itetra(1)) = w(itetra(2)) 1589 w(itetra(3)) = w(itetra(4)) 1607 w(itetra(2)) = w(itetra(3)) 1608 w(itetra(1)) = w(itetra(3)) 1622 w(itetra(2)) = w(itetra(3)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/vib/ |
H A D | vib_phonon.F | 1378 integer itetra(4,6) 1513 itetra(1,1) = 0 +1 1514 itetra(2,1) = 7 +1 1515 itetra(3,1) = 1 +1 1516 itetra(4,1) = 3 +1 1518 itetra(1,2) = 0 +1 1519 itetra(2,2) = 7 +1 1520 itetra(3,2) = 1 +1 1521 itetra(4,2) = 5 +1 1694 integer itetra(4,6) local [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/vib/ |
H A D | vib_phonon.F | 1377 integer itetra(4,6) 1512 itetra(1,1) = 0 +1 1513 itetra(2,1) = 7 +1 1514 itetra(3,1) = 1 +1 1515 itetra(4,1) = 3 +1 1517 itetra(1,2) = 0 +1 1518 itetra(2,2) = 7 +1 1519 itetra(3,2) = 1 +1 1520 itetra(4,2) = 5 +1 1693 integer itetra(4,6) local [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | elph_tetra_mod.f90 | 332 itetra(1) = 0 459 itetra(1) = 0 1035 itetra(1) = 0 1069 w(1:3*nat,ibnd,itetra(1:4)) = w(1:3*nat,ibnd,itetra(1:4)) & 1089 w(1:3*nat,ibnd,itetra(1:4)) = w(1:3*nat,ibnd,itetra(1:4)) & 1109 w(1:3*nat,ibnd,itetra(1:4)) = w(1:3*nat,ibnd,itetra(1:4)) & 1131 w(1:3*nat,ibnd,itetra(1:4)) = w(1:3*nat,ibnd,itetra(1:4)) & 1151 w(1:3*nat,ibnd,itetra(1:4)) = w(1:3*nat,ibnd,itetra(1:4)) & 1171 w(1:3*nat,ibnd,itetra(1:4)) = w(1:3*nat,ibnd,itetra(1:4)) & 1193 w(1:3*nat,ibnd,itetra(1:4)) = w(1:3*nat,ibnd,itetra(1:4)) & [all …]
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H A D | alpha2f.f90 | 318 INTEGER :: ii, itetra, iq, fo local 324 DO itetra = 1, ntetra 326 wq(tetra(ii, itetra)) = wq(tetra(ii, itetra)) + SUM(0.25_dp * wlsm(1:4,ii))
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H A D | matdyn.f90 | 2385 integer :: ik, ibnd, nt, nk, ns, i, ik1, ik2, ik3, ik4, itetra(4) local 2407 itetra(1) = 0 2408 call hpsort (4,etetra,itetra) 2419 ik1 = tetra(itetra(1),nt) 2420 ik2 = tetra(itetra(2),nt) 2421 ik3 = tetra(itetra(3),nt) 2422 ik4 = tetra(itetra(4),nt)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | tetra.f90 | 661 itetra (1) = 0 673 kp1 = tetra(itetra(1), nt) + nk 674 kp2 = tetra(itetra(2), nt) + nk 675 kp3 = tetra(itetra(3), nt) + nk 676 kp4 = tetra(itetra(4), nt) + nk 907 itetra(1) = 0 908 CALL hpsort( 4, e, itetra ) 1056 itetra(1) = 0 1057 CALL hpsort(4, etetra, itetra) 1142 itetra (1) = 0 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple_ip/ |
H A D | tetra_mod2.f90 | 215 integer :: ik, ibnd, nt, nk, ns, i, kp1, kp2, kp3, kp4, itetra (4) local 227 itetra (1) = 0 228 call hpsort1 (4, etetra, itetra) 239 kp1 = tetra (itetra (1), nt) 240 kp2 = tetra (itetra (2), nt) 241 kp3 = tetra (itetra (3), nt) 242 kp4 = tetra (itetra (4), nt)
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H A D | tetra_mod1.f90 | 215 integer :: ik, ibnd, nt, nk, ns, i, kp1, kp2, kp3, kp4, itetra (4) local 227 itetra (1) = 0 228 call hpsort1 (4, etetra, itetra) 239 kp1 = tetra (itetra (1), nt) 240 kp2 = tetra (itetra (2), nt) 241 kp3 = tetra (itetra (3), nt) 242 kp4 = tetra (itetra (4), nt)
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/dports/science/openmx/openmx3.8/source/ |
H A D | DosMain.c | 976 int i_in,j_in,k_in,ic,itetra; in Dos_Tetrahedron() local 1057 for (itetra=0;itetra<6;itetra++) { in Dos_Tetrahedron() 1059 tetra_e[ic]=cell_e[ tetra_id[itetra][ic] ]; in Dos_Tetrahedron() 1837 int i_in,j_in,k_in,ic,itetra; in Spectra_Tetrahedron() local 1956 for (itetra=0;itetra<6;itetra++) { in Spectra_Tetrahedron() 1958 tetra_e[ic]=cell_e[ tetra_id[itetra][ic] ]; in Spectra_Tetrahedron() 1959 tetra_a[ic]=cell_a[ GA_AN ][i1][ tetra_id[itetra][ic] ]; in Spectra_Tetrahedron()
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/ZG_displacement/src/ |
H A D | ZG.f90 | 1924 integer :: ik, ibnd, nt, nk, ns, i, ik1, ik2, ik3, ik4, itetra(4) local 1946 itetra(1) = 0 1947 call hpsort (4, etetra, itetra) 1958 ik1 = tetra(itetra(1), nt) 1959 ik2 = tetra(itetra(2), nt) 1960 ik3 = tetra(itetra(3), nt) 1961 ik4 = tetra(itetra(4), nt)
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