/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/ion/ |
H A D | incell3.f | 20 real*8 lattice_unita 21 external lattice_unita 26 a(i,j) = lattice_unita(i,j) 68 r2(1,i) = r2(1,i) - lattice_unita(1,1) 69 r2(2,i) = r2(2,i) - lattice_unita(2,1) 70 r2(3,i) = r2(3,i) - lattice_unita(3,1) 72 r1(1,i) = r1(1,i) - lattice_unita(1,1) 73 r1(2,i) = r1(2,i) - lattice_unita(2,1) 74 r1(3,i) = r1(3,i) - lattice_unita(3,1) 76 r0(1,i) = r0(1,i) - lattice_unita(1,1) [all …]
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H A D | incell2.f | 20 real*8 lattice_unita 21 external lattice_unita 26 a(i,j) = lattice_unita(i,j) 68 r2(1,i) = r2(1,i) - lattice_unita(1,1) 69 r2(2,i) = r2(2,i) - lattice_unita(2,1) 70 r2(3,i) = r2(3,i) - lattice_unita(3,1) 72 r1(1,i) = r1(1,i) - lattice_unita(1,1) 73 r1(2,i) = r1(2,i) - lattice_unita(2,1) 74 r1(3,i) = r1(3,i) - lattice_unita(3,1) 85 r2(1,i) = r2(1,i) + lattice_unita(1,1) [all …]
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H A D | incell1.f | 20 real*8 lattice_unita 21 external lattice_unita 26 a(i,j) = lattice_unita(i,j) 69 r2(1,i) = r2(1,i) - lattice_unita(1,1) 70 r2(2,i) = r2(2,i) - lattice_unita(2,1) 71 r2(3,i) = r2(3,i) - lattice_unita(3,1) 81 r2(1,i) = r2(1,i) + lattice_unita(1,1) 82 r2(2,i) = r2(2,i) + lattice_unita(2,1) 118 r2(1,i) = r2(1,i) - lattice_unita(1,3) 119 r2(2,i) = r2(2,i) - lattice_unita(2,3) [all …]
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H A D | fcoord.f | 28 real*8 lattice_unita 29 external lattice_unita 33 a(i,j) = lattice_unita(i,j) 83 real*8 lattice_unita 84 external lattice_unita 88 a(i,j) = lattice_unita(i,j)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/ion/ |
H A D | incell3.f | 20 real*8 lattice_unita 21 external lattice_unita 26 a(i,j) = lattice_unita(i,j) 68 r2(1,i) = r2(1,i) - lattice_unita(1,1) 69 r2(2,i) = r2(2,i) - lattice_unita(2,1) 70 r2(3,i) = r2(3,i) - lattice_unita(3,1) 72 r1(1,i) = r1(1,i) - lattice_unita(1,1) 73 r1(2,i) = r1(2,i) - lattice_unita(2,1) 74 r1(3,i) = r1(3,i) - lattice_unita(3,1) 76 r0(1,i) = r0(1,i) - lattice_unita(1,1) [all …]
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H A D | incell2.f | 20 real*8 lattice_unita 21 external lattice_unita 26 a(i,j) = lattice_unita(i,j) 68 r2(1,i) = r2(1,i) - lattice_unita(1,1) 69 r2(2,i) = r2(2,i) - lattice_unita(2,1) 70 r2(3,i) = r2(3,i) - lattice_unita(3,1) 72 r1(1,i) = r1(1,i) - lattice_unita(1,1) 73 r1(2,i) = r1(2,i) - lattice_unita(2,1) 74 r1(3,i) = r1(3,i) - lattice_unita(3,1) 85 r2(1,i) = r2(1,i) + lattice_unita(1,1) [all …]
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H A D | incell1.f | 20 real*8 lattice_unita 21 external lattice_unita 26 a(i,j) = lattice_unita(i,j) 69 r2(1,i) = r2(1,i) - lattice_unita(1,1) 70 r2(2,i) = r2(2,i) - lattice_unita(2,1) 71 r2(3,i) = r2(3,i) - lattice_unita(3,1) 81 r2(1,i) = r2(1,i) + lattice_unita(1,1) 82 r2(2,i) = r2(2,i) + lattice_unita(2,1) 118 r2(1,i) = r2(1,i) - lattice_unita(1,3) 119 r2(2,i) = r2(2,i) - lattice_unita(2,3) [all …]
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H A D | fcoord.f | 28 real*8 lattice_unita 29 external lattice_unita 33 a(i,j) = lattice_unita(i,j) 83 real*8 lattice_unita 84 external lattice_unita 88 a(i,j) = lattice_unita(i,j)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psp/ |
H A D | MOTION.F | 155 real*8 ion_rion,ion_vion,lattice_omega,lattice_unita 156 external ion_rion,ion_vion,lattice_omega,lattice_unita 168 > lattice_unita(1,1),lattice_unita(2,1),lattice_unita(3,1), 169 > lattice_unita(1,2),lattice_unita(2,2),lattice_unita(3,2), 170 > lattice_unita(1,3),lattice_unita(2,3),lattice_unita(3,3)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psp/ |
H A D | MOTION.F | 155 real*8 ion_rion,ion_vion,lattice_omega,lattice_unita 156 external ion_rion,ion_vion,lattice_omega,lattice_unita 168 > lattice_unita(1,1),lattice_unita(2,1),lattice_unita(3,1), 169 > lattice_unita(1,2),lattice_unita(2,2),lattice_unita(3,2), 170 > lattice_unita(1,3),lattice_unita(2,3),lattice_unita(3,3)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/dplot/ |
H A D | pspw_dplot.F | 204 > lattice_unita(3,1) 975 r0(i) = -( lattice_unita(i,1) 976 > + lattice_unita(i,2) 1148 real*8 lattice_unita local 1149 external lattice_unita 1154 a(i,j) = lattice_unita(i,j) 1253 real*8 lattice_unita local 1254 external lattice_unita 1259 a(i,j) = lattice_unita(i,j) 1484 real*8 lattice_unita local [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/dplot/ |
H A D | pspw_dplot.F | 204 > lattice_unita(3,1) 975 r0(i) = -( lattice_unita(i,1) 976 > + lattice_unita(i,2) 1148 real*8 lattice_unita 1149 external lattice_unita 1154 a(i,j) = lattice_unita(i,j) 1253 real*8 lattice_unita 1254 external lattice_unita 1259 a(i,j) = lattice_unita(i,j) 1484 real*8 lattice_unita [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
H A D | fei_output.F | 136 real*8 lattice_unita,ion_rion local 141 external lattice_unita,ion_rion 153 write(35,102) lattice_unita(1,1), 154 > lattice_unita(2,1), 155 > lattice_unita(3,1), 156 > lattice_unita(1,2), 157 > lattice_unita(2,2), 158 > lattice_unita(3,2), 159 > lattice_unita(1,3), 160 > lattice_unita(2,3), [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
H A D | fei_output.F | 136 real*8 lattice_unita,ion_rion 141 external lattice_unita,ion_rion 153 write(35,102) lattice_unita(1,1), 154 > lattice_unita(2,1), 155 > lattice_unita(3,1), 156 > lattice_unita(1,2), 157 > lattice_unita(2,2), 158 > lattice_unita(3,2), 159 > lattice_unita(1,3), 160 > lattice_unita(2,3), [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/dplot/ |
H A D | band_dplot.F | 210 write(6,1241) lattice_unita(1,1), 211 > lattice_unita(2,1), 212 > lattice_unita(3,1) 215 > lattice_unita(3,2) 218 > lattice_unita(3,3) 759 real*8 lattice_unita 761 external lattice_unita 1010 r0(i) = -( lattice_unita(i,1) 1011 > + lattice_unita(i,2) 1853 real*8 lattice_unita [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/dplot/ |
H A D | band_dplot.F | 210 write(6,1241) lattice_unita(1,1), 211 > lattice_unita(2,1), 212 > lattice_unita(3,1) 215 > lattice_unita(3,2) 218 > lattice_unita(3,3) 758 real*8 lattice_unita 760 external lattice_unita 1009 r0(i) = -( lattice_unita(i,1) 1010 > + lattice_unita(i,2) 1852 real*8 lattice_unita [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
H A D | rho_symmetrize.F | 485 real*8 lattice_unita 486 external lattice_unita 492 trans(1) = ( lattice_unita(1,1) 493 > + lattice_unita(1,2) 495 trans(2) = ( lattice_unita(2,1) 496 > + lattice_unita(2,2) 498 trans(3) = ( lattice_unita(3,1) 499 > + lattice_unita(3,2) 525 real*8 lattice_unita 526 external lattice_unita [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/ |
H A D | pspw_wannier2.F | 191 > lattice_unita(3,1) 194 > lattice_unita(3,2) 265 aa(1,1) = lattice_unita(1,1) 266 aa(2,1) = lattice_unita(2,1) 267 aa(3,1) = lattice_unita(3,1) 268 aa(1,2) = lattice_unita(1,2) 269 aa(2,2) = lattice_unita(2,2) 270 aa(3,2) = lattice_unita(3,2) 271 aa(1,3) = lattice_unita(1,3) 272 aa(2,3) = lattice_unita(2,3) [all …]
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H A D | pspw_translate.F | 53 real*8 lattice_unita,lattice_unitg,control_wannier_timestep 60 external lattice_unita,lattice_unitg,control_wannier_timestep 183 write(luout,1241) lattice_unita(1,1), 184 > lattice_unita(2,1), 185 > lattice_unita(3,1) 186 write(luout,1242) lattice_unita(1,2), 187 > lattice_unita(2,2), 188 > lattice_unita(3,2) 189 write(luout,1243) lattice_unita(1,3), 190 > lattice_unita(2,3), [all …]
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H A D | pspw_wannier_old.F | 41 real*8 lattice_unita,lattice_unitg 48 external lattice_unita,lattice_unitg 215 write(6,1241) lattice_unita(1,1), 216 > lattice_unita(2,1), 217 > lattice_unita(3,1) 218 write(6,1242) lattice_unita(1,2), 219 > lattice_unita(2,2), 220 > lattice_unita(3,2) 221 write(6,1243) lattice_unita(1,3), 222 > 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_wannier2.F | 191 > lattice_unita(3,1) 194 > lattice_unita(3,2) 265 aa(1,1) = lattice_unita(1,1) 266 aa(2,1) = lattice_unita(2,1) 267 aa(3,1) = lattice_unita(3,1) 268 aa(1,2) = lattice_unita(1,2) 269 aa(2,2) = lattice_unita(2,2) 270 aa(3,2) = lattice_unita(3,2) 271 aa(1,3) = lattice_unita(1,3) 272 aa(2,3) = lattice_unita(2,3) [all …]
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H A D | pspw_translate.F | 53 real*8 lattice_unita,lattice_unitg,control_wannier_timestep 60 external lattice_unita,lattice_unitg,control_wannier_timestep 183 write(luout,1241) lattice_unita(1,1), 184 > lattice_unita(2,1), 185 > lattice_unita(3,1) 186 write(luout,1242) lattice_unita(1,2), 187 > lattice_unita(2,2), 188 > lattice_unita(3,2) 189 write(luout,1243) lattice_unita(1,3), 190 > lattice_unita(2,3), [all …]
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H A D | pspw_wannier_old.F | 41 real*8 lattice_unita,lattice_unitg 48 external lattice_unita,lattice_unitg 215 write(6,1241) lattice_unita(1,1), 216 > lattice_unita(2,1), 217 > lattice_unita(3,1) 218 write(6,1242) lattice_unita(1,2), 219 > lattice_unita(2,2), 220 > lattice_unita(3,2) 221 write(6,1243) lattice_unita(1,3), 222 > lattice_unita(2,3), [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/lattice/ |
H A D | lattice.f | 1231 real*8 lattice_unita 1232 external lattice_unita 1834 d2 = (lattice_unita(1,2)-lattice_unita(1,3))**2 1835 > + (lattice_unita(2,2)-lattice_unita(2,3))**2 1836 > + (lattice_unita(3,2)-lattice_unita(3,3))**2 1840 d2 = (lattice_unita(1,3)-lattice_unita(1,1))**2 1841 > + (lattice_unita(2,3)-lattice_unita(2,1))**2 1842 > + (lattice_unita(3,3)-lattice_unita(3,1))**2 1846 d2 = (lattice_unita(1,1)-lattice_unita(1,2))**2 1847 > + (lattice_unita(2,1)-lattice_unita(2,2))**2 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/lattice/ |
H A D | lattice.f | 1231 real*8 lattice_unita 1232 external lattice_unita 1666 d2 = (lattice_unita(1,2)-lattice_unita(1,3))**2 1667 > + (lattice_unita(2,2)-lattice_unita(2,3))**2 1668 > + (lattice_unita(3,2)-lattice_unita(3,3))**2 1672 d2 = (lattice_unita(1,3)-lattice_unita(1,1))**2 1673 > + (lattice_unita(2,3)-lattice_unita(2,1))**2 1674 > + (lattice_unita(3,3)-lattice_unita(3,1))**2 1678 d2 = (lattice_unita(1,1)-lattice_unita(1,2))**2 1679 > + (lattice_unita(2,1)-lattice_unita(2,2))**2 [all …]
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