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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/psi/
H A DStiefel.F42 integer nfft3d,neall,nbrill local
69 integer nfft3d,neall,nbrill local
95 integer nfft3d,neall,nbrill local
125 integer nfft3d,neall,nbrill local
155 integer nfft3d,neall,nbrill local
177 integer nfft3d,neall,nbrill local
200 integer nfft3d,neall,nbrill local
305 integer nfft3d,neall,nbrill local
336 integer nfft3d,neall,nbrill local
397 integer nfft3d,neall,nbrill local
[all …]
H A Dcpsi_printeigall.F15 integer ne(2),ne_excited(2),neall(2),isize
36 neall(1) = ne(1) + ne_excited(1)
37 neall(2) = ne(2) + ne_excited(2)
51 isize = neall(1)+neall(2)
64 do i=1,neall(1)
72 do i=1,neall(2)
78 dbl_mb(eigs(1)+neall(1)+i-1) = ee
82 > (dbl_mb(eigs(1)+i-1),i=1,neall(1)+neall(2))
84 > (dbl_mb(eigs(1)+i-1),i=1,neall(1)+neall(2))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/psi/
H A DStiefel.F42 integer nfft3d,neall,nbrill local
69 integer nfft3d,neall,nbrill local
95 integer nfft3d,neall,nbrill local
125 integer nfft3d,neall,nbrill local
155 integer nfft3d,neall,nbrill local
177 integer nfft3d,neall,nbrill local
200 integer nfft3d,neall,nbrill local
305 integer nfft3d,neall,nbrill local
336 integer nfft3d,neall,nbrill local
397 integer nfft3d,neall,nbrill local
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/
H A Dkp_structure.F24 integer ne(2),ne_excited(2),neall(2)
54 neall(1) = ne(1) + ne_excited(1)
55 neall(2) = ne(2) + ne_excited(2)
56 NN=neall(1)-neall(2)
66 isize = neall(1)+neall(2)
145 do i=0,neall(2)-1
147 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1)
194 integer neall(2) local
208 vshift = Dneall_mne_size(0,neall)
210 do j=1,neall(ms)
[all …]
H A Dcgsd_noit_energy.F23 integer i,j,ms,neall,NN
149 neall = (psi_ne(1)+psi_ne(2))
187 write(luout,1440) E(2),E(2)/neall
188 write(luout,1450) E(3),E(3)/neall
189 write(luout,1460) E(4),E(4)/neall
209 write(luout,1480) E(6),E(6)/neall
210 write(luout,1490) E(7),E(7)/neall
211 write(luout,1495) E(8),E(8)/neall
212 write(luout,1496) E(9),E(9)/neall
213 write(luout,1497) E(10),E(10)/neall
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/
H A Dkp_structure.F24 integer ne(2),ne_excited(2),neall(2)
54 neall(1) = ne(1) + ne_excited(1)
55 neall(2) = ne(2) + ne_excited(2)
56 NN=neall(1)-neall(2)
66 isize = neall(1)+neall(2)
145 do i=0,neall(2)-1
147 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1)
194 integer neall(2) local
208 vshift = Dneall_mne_size(0,neall)
210 do j=1,neall(ms)
[all …]
H A Dcgsd_noit_energy.F23 integer i,j,ms,neall,NN
144 neall = (psi_ne(1)+psi_ne(2))
176 write(luout,1440) E(2),E(2)/neall
177 write(luout,1450) E(3),E(3)/neall
178 write(luout,1460) E(4),E(4)/neall
195 write(luout,1480) E(6),E(6)/neall
196 write(luout,1490) E(7),E(7)/neall
197 write(luout,1495) E(8),E(8)/neall
198 write(luout,1496) E(9),E(9)/neall
199 write(luout,1497) E(10),E(10)/neall
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/
H A Dcpsi_data.F111 integer nbrill,neall,nsize
124 int_mb(neall_psi(1) +tag) = neall
194 integer nbrill,neall,nsize
389 integer indx,neall,nsize
414 integer indx,neall,nsize
482 integer nbrill,neall,nsize
497 neall = neall1
518 integer nbrill,neall,nsize
528 neall = neall1
548 integer nbrill,neall,nsize
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/
H A Dcpsi_data.F111 integer nbrill,neall,nsize
124 int_mb(neall_psi(1) +tag) = neall
194 integer nbrill,neall,nsize
389 integer indx,neall,nsize
414 integer indx,neall,nsize
482 integer nbrill,neall,nsize
497 neall = neall1
516 integer nbrill,neall,nsize
526 neall = neall1
546 integer nbrill,neall,nsize
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/structure/
H A Dband_fft_structure.F49 neall(1) = ne(1) + ne_excited(1)
50 neall(2) = ne(2) + ne_excited(2)
51 NN=neall(1)-neall(2)
65 isize = neall(1)+neall(2)
215 do i=1,(neall(1)+neall(2))
230 do i=0,neall(1)-1
240 do i=0,neall(2)-1
242 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1)
293 integer nb,neall(2) local
313 do i=1,neall(ms)
[all …]
H A Dband_kp_structure.F49 neall(1) = ne(1) + ne_excited(1)
50 neall(2) = ne(2) + ne_excited(2)
51 NN=neall(1)-neall(2)
65 isize = neall(1)+neall(2)
215 do i=1,(neall(1)+neall(2))
228 do i=0,neall(1)-1
238 do i=0,neall(2)-1
240 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1)
291 integer nb,neall(2) local
311 do i=1,neall(ms)
[all …]
H A Dband_interpolate_structure.F19 integer ne(2),ne_excited(2),neall(2)
45 neall(1) = ne(1) + ne_excited(1)
46 neall(2) = ne(2) + ne_excited(2)
47 NN=neall(1)-neall(2)
61 isize = neall(1)+neall(2)
253 do i=0,neall(1)-1
263 do i=0,neall(2)-1
265 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1)
345 neall(1) = ne(1) + ne_excited(1)
350 do i=1,neall(1)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/structure/
H A Dband_kp_structure.F49 neall(1) = ne(1) + ne_excited(1)
50 neall(2) = ne(2) + ne_excited(2)
51 NN=neall(1)-neall(2)
65 isize = neall(1)+neall(2)
215 do i=1,(neall(1)+neall(2))
228 do i=0,neall(1)-1
238 do i=0,neall(2)-1
240 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1)
291 integer nb,neall(2) local
311 do i=1,neall(ms)
[all …]
H A Dband_interpolate_structure.F19 integer ne(2),ne_excited(2),neall(2)
45 neall(1) = ne(1) + ne_excited(1)
46 neall(2) = ne(2) + ne_excited(2)
47 NN=neall(1)-neall(2)
61 isize = neall(1)+neall(2)
286 do i=0,neall(1)-1
296 do i=0,neall(2)-1
298 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1)
386 neall(1) = ne(1) + ne_excited(1)
391 do i=1,neall(1)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/Grsm_list/
H A Dpspw_lmbfgs3.F20 neall = psi_neq(1)+psi_neq(2)
21 nsize = neall*npack1
67 call Grsm_gg_copy(npack1,neall,g,s)
84 call Grsm_gg_trace(npack1,neall,
91 call Grsm_gg_trace(npack1,neall,
97 call Grsm_gg_daxpy(npack1,neall,-alpha(m),dbl_mb(yy(1)),s)
113 call Grsm_gg_trace(npack1,neall,
129 call Grsm_gg_trace(npack1,neall,
136 call Grsm_gg_daxpy(npack1,neall,sum,dbl_mb(ss(1)),s)
146 call Grsm_gg_trace(npack1,neall,
[all …]
H A Dpspw_lmbfgs2.F19 neall = psi_neq(1)+psi_neq(2)
20 nsize = neall*npack1
25 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g)
29 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g)
56 ngras = 2*npack1*neall
89 call Grsm_gg_trace(npack1,neall,
95 call Grsm_gg_trace(npack1,neall,
118 call Grsm_gg_trace(npack1,neall,
135 call Grsm_gg_trace(npack1,neall,
154 call Grsm_gg_trace(npack1,neall,
H A Dpspw_lmbfgs.F19 neall = psi_neq(1)+psi_neq(2)
20 nsize = neall*npack1
29 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g)
33 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g)
63 ngras = 2*npack1*neall
97 call Grsm_gg_trace(npack1,neall,
109 call Grsm_gg_trace(npack1,neall,
132 call Grsm_gg_trace(npack1,neall,
149 call Grsm_gg_trace(npack1,neall,
168 call Grsm_gg_trace(npack1,neall,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/Grsm_list/
H A Dpspw_lmbfgs3.F20 neall = psi_neq(1)+psi_neq(2)
21 nsize = neall*npack1
67 call Grsm_gg_copy(npack1,neall,g,s)
84 call Grsm_gg_trace(npack1,neall,
91 call Grsm_gg_trace(npack1,neall,
97 call Grsm_gg_daxpy(npack1,neall,-alpha(m),dbl_mb(yy(1)),s)
113 call Grsm_gg_trace(npack1,neall,
129 call Grsm_gg_trace(npack1,neall,
136 call Grsm_gg_daxpy(npack1,neall,sum,dbl_mb(ss(1)),s)
146 call Grsm_gg_trace(npack1,neall,
[all …]
H A Dpspw_lmbfgs2.F19 neall = psi_neq(1)+psi_neq(2)
20 nsize = neall*npack1
25 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g)
29 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g)
56 ngras = 2*npack1*neall
89 call Grsm_gg_trace(npack1,neall,
95 call Grsm_gg_trace(npack1,neall,
118 call Grsm_gg_trace(npack1,neall,
135 call Grsm_gg_trace(npack1,neall,
154 call Grsm_gg_trace(npack1,neall,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cgsd/
H A Dpaw_cgminimize.F54 integer i,neall,npack1,k local
102 neall = paw_psi_ne(1)+paw_psi_ne(2)
105 value = BA_alloc_get(mt_dcpl,npack1*neall,
108 > BA_alloc_get(mt_dcpl,npack1*neall,
111 > BA_alloc_get(mt_dcpl,npack1*neall,
122 call dcopy(2*neall*npack1,dcpl_mb(R1(1)),1,dcpl_mb(G1(1)),1)
126 call Grsm_gg_trace(npack1,neall,
130 call Grsm_gg_Copy(npack1,neall,
187 call Grsm_gg_trace(npack1,neall,
212 call Grsm_ggg_Sum2(npack1,neall,
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cgsd/
H A Dpaw_cgminimize.F54 integer i,neall,npack1,k
102 neall = paw_psi_ne(1)+paw_psi_ne(2)
105 value = BA_alloc_get(mt_dcpl,npack1*neall,
108 > BA_alloc_get(mt_dcpl,npack1*neall,
111 > BA_alloc_get(mt_dcpl,npack1*neall,
122 call dcopy(2*neall*npack1,dcpl_mb(R1(1)),1,dcpl_mb(G1(1)),1)
126 call Grsm_gg_trace(npack1,neall,
130 call Grsm_gg_Copy(npack1,neall,
187 call Grsm_gg_trace(npack1,neall,
212 call Grsm_ggg_Sum2(npack1,neall,
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/minimizer/
H A Dc_cgsd_noit_energy.F25 integer rtdb,neall
99 neall = (cpsi_ne(1)+cpsi_ne(2))
106 write(luout,1440) E(2),E(2)/neall
107 write(luout,1450) E(3),E(3)/neall
108 write(luout,1460) E(4),E(4)/neall
115 write(luout,1480) E(6),E(6)/neall
116 write(luout,1490) E(7),E(7)/neall
117 write(luout,1495) E(8),E(8)/neall
118 write(luout,1496) E(9),E(9)/neall
119 write(luout,1497) E(10),E(10)/neall
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/minimizer/
H A Dc_cgsd_noit_energy.F25 integer rtdb,neall
99 neall = (cpsi_ne(1)+cpsi_ne(2))
106 write(luout,1440) E(2),E(2)/neall
107 write(luout,1450) E(3),E(3)/neall
108 write(luout,1460) E(4),E(4)/neall
115 write(luout,1480) E(6),E(6)/neall
116 write(luout,1490) E(7),E(7)/neall
117 write(luout,1495) E(8),E(8)/neall
118 write(luout,1496) E(9),E(9)/neall
119 write(luout,1497) E(10),E(10)/neall
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_Grsm_list/
H A Dpaw_lmbfgs.F19 neall = paw_psi_ne(1)+paw_psi_ne(2)
20 nsize = neall*npack1
25 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g)
29 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g)
56 ngras = 2*npack1*neall
86 call Grsm_gg_trace(npack1,neall,
94 call Grsm_gg_trace(npack1,neall,
115 call Grsm_gg_trace(npack1,neall,
130 call Grsm_gg_trace(npack1,neall,
147 call Grsm_gg_trace(npack1,neall,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_Grsm_list/
H A Dpaw_lmbfgs.F19 neall = paw_psi_ne(1)+paw_psi_ne(2)
20 nsize = neall*npack1
25 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g)
29 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g)
56 ngras = 2*npack1*neall
86 call Grsm_gg_trace(npack1,neall,
94 call Grsm_gg_trace(npack1,neall,
115 call Grsm_gg_trace(npack1,neall,
130 call Grsm_gg_trace(npack1,neall,
147 call Grsm_gg_trace(npack1,neall,

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