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Searched refs:lattice_unita (Results 1 – 25 of 134) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/ion/
H A Dincell3.f20 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 …]
H A Dincell2.f20 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 …]
H A Dincell1.f20 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 …]
H A Dfcoord.f28 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/ion/
H A Dincell3.f20 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 …]
H A Dincell2.f20 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 …]
H A Dincell1.f20 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 …]
H A Dfcoord.f28 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psp/
H A DMOTION.F155 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psp/
H A DMOTION.F155 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/dplot/
H A Dpspw_dplot.F204 > 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/dplot/
H A Dpspw_dplot.F204 > 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dfei_output.F136 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A Dfei_output.F136 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/dplot/
H A Dband_dplot.F210 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/dplot/
H A Dband_dplot.F210 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/
H A Drho_symmetrize.F485 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/
H A Dpspw_wannier2.F191 > 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 …]
H A Dpspw_translate.F53 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 …]
H A Dpspw_wannier_old.F41 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/
H A Dpspw_wannier2.F191 > 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 …]
H A Dpspw_translate.F53 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 …]
H A Dpspw_wannier_old.F41 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/lattice/
H A Dlattice.f1231 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/lattice/
H A Dlattice.f1231 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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