/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/lattice/ |
H A D | strfac.F | 149 real*8 lattice_unitg,ion_rion 151 external lattice_unitg,ion_rion 174 sw1= lattice_unitg(1,1)*ion_rion(1,i) 281 real*8 lattice_unitg,ion_rion 283 external lattice_unitg,ion_rion 380 real*8 lattice_unitg,ion_rion2 382 external lattice_unitg,ion_rion2 481 real*8 lattice_unitg 483 external lattice_unitg 804 real*8 lattice_unitg [all …]
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H A D | c_G_init.F | 41 real*8 lattice_unitg 42 external lattice_unitg 75 g1 = dk1*lattice_unitg(1,1) 76 > + dk2*lattice_unitg(1,2) 77 > + dk3*lattice_unitg(1,3) 78 g2 = dk1*lattice_unitg(2,1) 79 > + dk2*lattice_unitg(2,2) 80 > + dk3*lattice_unitg(2,3) 81 g3 = dk1*lattice_unitg(3,1) 82 > + dk2*lattice_unitg(3,2) [all …]
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H A D | cstrfac.F | 186 real*8 lattice_unitg,ion_rion 188 external lattice_unitg,ion_rion 208 sw1= lattice_unitg(1,1)*ion_rion(1,i) 209 > + lattice_unitg(2,1)*ion_rion(2,i) 211 sw2= lattice_unitg(1,2)*ion_rion(1,i) 212 > + lattice_unitg(2,2)*ion_rion(2,i) 214 sw3= lattice_unitg(1,3)*ion_rion(1,i) 302 real*8 lattice_unitg 304 external lattice_unitg 623 real*8 lattice_unitg,lattice_unita [all …]
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H A D | G_init.F | 64 real*8 lattice_unitg,lattice_unitg_small 66 external lattice_unitg,lattice_unitg_small 98 g1 = dk1*lattice_unitg(1,1) 99 > + dk2*lattice_unitg(1,2) 100 > + dk3*lattice_unitg(1,3) 101 g2 = dk1*lattice_unitg(2,1) 102 > + dk2*lattice_unitg(2,2) 103 > + dk3*lattice_unitg(2,3) 104 g3 = dk1*lattice_unitg(3,1) 105 > + dk2*lattice_unitg(3,2) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/ |
H A D | pspw_wannier_old.F | 41 real*8 lattice_unita,lattice_unitg 224 write(6,1244) lattice_unitg(1,1), 225 > lattice_unitg(2,1), 226 > lattice_unitg(3,1) 227 write(6,1245) lattice_unitg(1,2), 228 > lattice_unitg(2,2), 229 > lattice_unitg(3,2) 232 > lattice_unitg(3,3) 272 b(1) = lattice_unitg(1,1) 281 b(2) = lattice_unitg(2,2) [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 192 write(luout,1244) lattice_unitg(1,1), 193 > lattice_unitg(2,1), 194 > lattice_unitg(3,1) 195 write(luout,1245) lattice_unitg(1,2), 196 > lattice_unitg(2,2), 197 > lattice_unitg(3,2) 198 write(luout,1246) lattice_unitg(1,3), 199 > lattice_unitg(2,3), [all …]
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H A D | pspw_wannier.F | 195 write(luout,1244) lattice_unitg(1,1), 196 > lattice_unitg(2,1), 197 > lattice_unitg(3,1) 198 write(luout,1245) lattice_unitg(1,2), 199 > lattice_unitg(2,2), 200 > lattice_unitg(3,2) 202 > lattice_unitg(2,3), 203 > lattice_unitg(3,3) 285 bmat(i,1)=lattice_unitg(1,i) 286 bmat(i,2)=lattice_unitg(2,i) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/ |
H A D | pspw_wannier_old.F | 41 real*8 lattice_unita,lattice_unitg 224 write(6,1244) lattice_unitg(1,1), 225 > lattice_unitg(2,1), 226 > lattice_unitg(3,1) 227 write(6,1245) lattice_unitg(1,2), 228 > lattice_unitg(2,2), 229 > lattice_unitg(3,2) 232 > lattice_unitg(3,3) 272 b(1) = lattice_unitg(1,1) 281 b(2) = lattice_unitg(2,2) [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 192 write(luout,1244) lattice_unitg(1,1), 193 > lattice_unitg(2,1), 194 > lattice_unitg(3,1) 195 write(luout,1245) lattice_unitg(1,2), 196 > lattice_unitg(2,2), 197 > lattice_unitg(3,2) 198 write(luout,1246) lattice_unitg(1,3), 199 > lattice_unitg(2,3), [all …]
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H A D | pspw_wannier.F | 195 write(luout,1244) lattice_unitg(1,1), 196 > lattice_unitg(2,1), 197 > lattice_unitg(3,1) 198 write(luout,1245) lattice_unitg(1,2), 199 > lattice_unitg(2,2), 200 > lattice_unitg(3,2) 202 > lattice_unitg(2,3), 203 > lattice_unitg(3,3) 285 bmat(i,1)=lattice_unitg(1,i) 286 bmat(i,2)=lattice_unitg(2,i) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/lattice/ |
H A D | strfac.F | 149 real*8 lattice_unitg,ion_rion 151 external lattice_unitg,ion_rion 174 sw1= lattice_unitg(1,1)*ion_rion(1,i) 281 real*8 lattice_unitg,ion_rion 283 external lattice_unitg,ion_rion 380 real*8 lattice_unitg,ion_rion2 382 external lattice_unitg,ion_rion2 481 real*8 lattice_unitg 483 external lattice_unitg 804 real*8 lattice_unitg [all …]
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H A D | c_G_init.F | 41 real*8 lattice_unitg 42 external lattice_unitg 75 g1 = dk1*lattice_unitg(1,1) 76 > + dk2*lattice_unitg(1,2) 77 > + dk3*lattice_unitg(1,3) 78 g2 = dk1*lattice_unitg(2,1) 79 > + dk2*lattice_unitg(2,2) 80 > + dk3*lattice_unitg(2,3) 81 g3 = dk1*lattice_unitg(3,1) 82 > + dk2*lattice_unitg(3,2) [all …]
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H A D | cstrfac.F | 186 real*8 lattice_unitg,ion_rion 188 external lattice_unitg,ion_rion 200 sw1= lattice_unitg(1,1)*ion_rion(1,i) 201 > + lattice_unitg(2,1)*ion_rion(2,i) 203 sw2= lattice_unitg(1,2)*ion_rion(1,i) 204 > + lattice_unitg(2,2)*ion_rion(2,i) 206 sw3= lattice_unitg(1,3)*ion_rion(1,i) 207 > + lattice_unitg(2,3)*ion_rion(2,i) 294 real*8 lattice_unitg 296 external lattice_unitg [all …]
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H A D | G_init.F | 64 real*8 lattice_unitg,lattice_unitg_small 66 external lattice_unitg,lattice_unitg_small 98 g1 = dk1*lattice_unitg(1,1) 99 > + dk2*lattice_unitg(1,2) 100 > + dk3*lattice_unitg(1,3) 101 g2 = dk1*lattice_unitg(2,1) 102 > + dk2*lattice_unitg(2,2) 103 > + dk3*lattice_unitg(2,3) 104 g3 = dk1*lattice_unitg(3,1) 105 > + dk2*lattice_unitg(3,2) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/ewald/ |
H A D | ewald_strfac.F | 100 real*8 lattice_unitg,ion_rion 104 external lattice_unitg,ion_rion 125 sw1=lattice_unitg(1,1)*ion_rion(1,i) 126 > +lattice_unitg(2,1)*ion_rion(2,i) 127 > +lattice_unitg(3,1)*ion_rion(3,i)+pi 129 sw2=lattice_unitg(1,2)*ion_rion(1,i) 130 > +lattice_unitg(2,2)*ion_rion(2,i) 131 > +lattice_unitg(3,2)*ion_rion(3,i)+pi 133 sw3=lattice_unitg(1,3)*ion_rion(1,i) 134 > +lattice_unitg(2,3)*ion_rion(2,i) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/ewald/ |
H A D | ewald_strfac.F | 100 real*8 lattice_unitg,ion_rion 104 external lattice_unitg,ion_rion 125 sw1=lattice_unitg(1,1)*ion_rion(1,i) 126 > +lattice_unitg(2,1)*ion_rion(2,i) 127 > +lattice_unitg(3,1)*ion_rion(3,i)+pi 129 sw2=lattice_unitg(1,2)*ion_rion(1,i) 130 > +lattice_unitg(2,2)*ion_rion(2,i) 131 > +lattice_unitg(3,2)*ion_rion(3,i)+pi 133 sw3=lattice_unitg(1,3)*ion_rion(1,i) 134 > +lattice_unitg(2,3)*ion_rion(2,i) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/C3dB/ |
H A D | C3dB_pfft.F | 113 g1 = k1*lattice_unitg(1,1) 114 > + k3*lattice_unitg(1,2) 115 > + k2*lattice_unitg(1,3) 116 g2 = k1*lattice_unitg(2,1) 117 > + k3*lattice_unitg(2,2) 118 > + k2*lattice_unitg(2,3) 119 g3 = k1*lattice_unitg(3,1) 120 > + k3*lattice_unitg(3,2) 121 > + k2*lattice_unitg(3,3) 174 g1 = k1*lattice_unitg(1,1) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/C3dB/ |
H A D | C3dB_pfft.F | 113 g1 = k1*lattice_unitg(1,1) 114 > + k3*lattice_unitg(1,2) 115 > + k2*lattice_unitg(1,3) 116 g2 = k1*lattice_unitg(2,1) 117 > + k3*lattice_unitg(2,2) 118 > + k2*lattice_unitg(2,3) 119 g3 = k1*lattice_unitg(3,1) 120 > + k3*lattice_unitg(3,2) 121 > + k2*lattice_unitg(3,3) 174 g1 = k1*lattice_unitg(1,1) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/structure/ |
H A D | band_fft_structure.F | 31 real*8 lattice_unitg 36 external lattice_unitg 106 kv(1) = lattice_unitg(1,1)*ks(1) 107 > + lattice_unitg(1,2)*ks(2) 108 > + lattice_unitg(1,3)*ks(3) 109 kv(2) = lattice_unitg(2,1)*ks(1) 110 > + lattice_unitg(2,2)*ks(2) 111 > + lattice_unitg(2,3)*ks(3) 112 kv(3) = lattice_unitg(3,1)*ks(1) 113 > + lattice_unitg(3,2)*ks(2) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/ |
H A D | lcao_wvfnc_bak.F | 53 real*8 lattice_unitg local 64 external lattice_unitg 197 write(6,1244) lattice_unitg(1,1), 198 > lattice_unitg(2,1), 199 > lattice_unitg(3,1) 200 write(6,1245) lattice_unitg(1,2), 201 > lattice_unitg(2,2), 202 > lattice_unitg(3,2) 203 write(6,1246) lattice_unitg(1,3), 204 > lattice_unitg(2,3), [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/ |
H A D | lcao_wvfnc_bak.F | 53 real*8 lattice_unitg 64 external lattice_unitg 197 write(6,1244) lattice_unitg(1,1), 198 > lattice_unitg(2,1), 199 > lattice_unitg(3,1) 200 write(6,1245) lattice_unitg(1,2), 201 > lattice_unitg(2,2), 202 > lattice_unitg(3,2) 203 write(6,1246) lattice_unitg(1,3), 204 > lattice_unitg(2,3), [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
H A D | mmsdv1.F | 83 real*8 lattice_unitg local 90 external lattice_unitg 288 write(6,1244) lattice_unitg(1,1), 289 > lattice_unitg(2,1), 290 > lattice_unitg(3,1) 291 write(6,1245) lattice_unitg(1,2), 292 > lattice_unitg(2,2), 293 > lattice_unitg(3,2) 294 write(6,1246) lattice_unitg(1,3), 295 > lattice_unitg(2,3), [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
H A D | mmsdv1.F | 83 real*8 lattice_unitg 90 external lattice_unitg 288 write(6,1244) lattice_unitg(1,1), 289 > lattice_unitg(2,1), 290 > lattice_unitg(3,1) 291 write(6,1245) lattice_unitg(1,2), 292 > lattice_unitg(2,2), 293 > lattice_unitg(3,2) 294 write(6,1246) lattice_unitg(1,3), 295 > lattice_unitg(2,3), [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cgsd/ |
H A D | paw_minimizer.F | 70 real*8 lattice_unitg local 76 external lattice_unitg 420 write(6,1244) lattice_unitg(1,1), 421 > lattice_unitg(2,1), 422 > lattice_unitg(3,1) 423 write(6,1245) lattice_unitg(1,2), 424 > lattice_unitg(2,2), 425 > lattice_unitg(3,2) 426 write(6,1246) lattice_unitg(1,3), 427 > lattice_unitg(2,3), [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cgsd/ |
H A D | paw_minimizer.F | 70 real*8 lattice_unitg 76 external lattice_unitg 420 write(6,1244) lattice_unitg(1,1), 421 > lattice_unitg(2,1), 422 > lattice_unitg(3,1) 423 write(6,1245) lattice_unitg(1,2), 424 > lattice_unitg(2,2), 425 > lattice_unitg(3,2) 426 write(6,1246) lattice_unitg(1,3), 427 > lattice_unitg(2,3), [all …]
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