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Searched refs:lattice_unitg (Results 1 – 25 of 130) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/lattice/
H A Dstrfac.F149 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 …]
H A Dc_G_init.F41 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 …]
H A Dcstrfac.F186 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 …]
H A DG_init.F64 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/
H A Dpspw_wannier_old.F41 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 …]
H A Dpspw_translate.F53 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 …]
H A Dpspw_wannier.F195 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/
H A Dpspw_wannier_old.F41 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 …]
H A Dpspw_translate.F53 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 …]
H A Dpspw_wannier.F195 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/lattice/
H A Dstrfac.F149 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 …]
H A Dc_G_init.F41 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 …]
H A Dcstrfac.F186 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 …]
H A DG_init.F64 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/ewald/
H A Dewald_strfac.F100 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/ewald/
H A Dewald_strfac.F100 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/C3dB/
H A DC3dB_pfft.F113 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/C3dB/
H A DC3dB_pfft.F113 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/structure/
H A Dband_fft_structure.F31 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/
H A Dlcao_wvfnc_bak.F53 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/
H A Dlcao_wvfnc_bak.F53 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dmmsdv1.F83 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A Dmmsdv1.F83 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cgsd/
H A Dpaw_minimizer.F70 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cgsd/
H A Dpaw_minimizer.F70 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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