| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_psi/ |
| H A D | paw_geodesic.F | 324 > Yold(1+shift1*npack1),2*npack1,
327 > Ynew(1+shift1*npack1),2*npack1)
331 > dcpl_mb(U(1)+shift1*npack1),2*npack1,
334 > Ynew(1+shift1*npack1),2*npack1)
460 > Yold(1+shift1*npack1),2*npack1,
463 > Ynew(1+shift1*npack1),2*npack1)
467 > dcpl_mb(U(1)+shift1*npack1),2*npack1,
470 > Ynew(1+shift1*npack1),2*npack1)
587 > Yold(1+shift1*npack1),2*npack1,
590 > tG(1+shift1*npack1),2*npack1)
[all …]
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| H A D | paw_psi2.F | 511 index = (i-1)*npack1
513 call zcopy(npack1,
548 index = (i-1)*npack1
550 call zcopy(npack1,
649 call daxpy(2*npack1,
667 call daxpy(2*npack1,
2401 > dcpl_mb(psi1(1)+shift1*npack1),2*npack1,
2404 > dcpl_mb(psi2(1)+shift1*npack1),2*npack1)
2433 > dcpl_mb(psi2(1)+shift1*npack1),2*npack1,
2436 > dcpl_mb(psi1(1)+shift1*npack1),2*npack1)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_psi/ |
| H A D | paw_geodesic.F | 324 > Yold(1+shift1*npack1),2*npack1,
327 > Ynew(1+shift1*npack1),2*npack1)
331 > dcpl_mb(U(1)+shift1*npack1),2*npack1,
334 > Ynew(1+shift1*npack1),2*npack1)
460 > Yold(1+shift1*npack1),2*npack1,
463 > Ynew(1+shift1*npack1),2*npack1)
467 > dcpl_mb(U(1)+shift1*npack1),2*npack1,
470 > Ynew(1+shift1*npack1),2*npack1)
587 > Yold(1+shift1*npack1),2*npack1,
590 > tG(1+shift1*npack1),2*npack1)
[all …]
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| H A D | paw_psi2.F | 511 index = (i-1)*npack1
513 call zcopy(npack1,
548 index = (i-1)*npack1
550 call zcopy(npack1,
649 call daxpy(2*npack1,
667 call daxpy(2*npack1,
2401 > dcpl_mb(psi1(1)+shift1*npack1),2*npack1,
2404 > dcpl_mb(psi2(1)+shift1*npack1),2*npack1)
2433 > dcpl_mb(psi2(1)+shift1*npack1),2*npack1,
2436 > dcpl_mb(psi1(1)+shift1*npack1),2*npack1)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
| H A D | geodesic1.F | 28 integer npack1,nemax,nelc1 local
36 call Pack_npack(1,npack1)
127 integer npack1,nemax local
140 call Pack_npack(1,npack1)
166 call Pack_SVD(npack1,n,
317 integer npack1,nemax local
334 call Pack_npack(1,npack1)
377 call dcopy(2*npack1,zero,0,Ynew(1+(k-1+shift1)*npack1),1)
454 integer npack1,nemax local
512 call dcopy(2*npack1,zero,0,Ynew(1+(k-1+shift1)*npack1),1)
[all …]
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| H A D | geodesic2.F | 23 integer npack1 local
31 call Pack_npack(1,npack1)
118 integer npack1,nemax local
132 call Pack_npack(1,npack1)
152 call Dneall_fmf_Multiply(0,Y,npack1,
271 integer npack1,ispin,ne(2) local
280 call Pack_npack(1,npack1)
291 > Yold,npack1,
342 integer npack1 local
350 call Pack_npack(1,npack1)
[all …]
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| H A D | geodesic.F | 28 integer npack1
38 call Pack_npack(1,npack1)
137 integer i,npack1,V(2),ispin,neq(2)
149 call Pack_npack(1,npack1)
267 call Pack_npack(1,npack1)
311 shift = 1 + (ms-1)*neq(1)*npack1
327 shift = 1 + (ms-1)*neq(1)*npack1
422 integer npack1,nemax
438 call Pack_npack(1,npack1)
544 integer npack1,nemax
[all …]
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| H A D | psi.F | 4289 call zcopy(npack1,
8670 do k=1,npack1
8761 integer npack1
8768 do k=1,npack1
8788 integer npack1
8796 do k=1,npack1
8813 integer npack1 local
8817 do k=1,npack1
8825 integer npack1 local
8829 do k=1,npack1
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
| H A D | geodesic1.F | 28 integer npack1,nemax,nelc1
36 call Pack_npack(1,npack1)
127 integer npack1,nemax
140 call Pack_npack(1,npack1)
166 call Pack_SVD(npack1,n,
317 integer npack1,nemax
334 call Pack_npack(1,npack1)
377 call dcopy(2*npack1,zero,0,Ynew(1+(k-1+shift1)*npack1),1)
454 integer npack1,nemax
512 call dcopy(2*npack1,zero,0,Ynew(1+(k-1+shift1)*npack1),1)
[all …]
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| H A D | psi.F | 2099 call zcopy(npack1,
5923 do k=1,npack1
6013 integer npack1
6020 do k=1,npack1
6040 integer npack1
6048 do k=1,npack1
6065 integer npack1 local
6069 do k=1,npack1
6077 integer npack1 local
6081 do k=1,npack1
[all …]
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| H A D | geodesic2.F | 23 integer npack1
31 call Pack_npack(1,npack1)
118 integer npack1,nemax
132 call Pack_npack(1,npack1)
152 call Dneall_fmf_Multiply(0,Y,npack1,
271 integer npack1,ispin,ne(2)
280 call Pack_npack(1,npack1)
291 > Yold,npack1,
342 integer npack1
350 call Pack_npack(1,npack1)
[all …]
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| H A D | geodesic.F | 28 integer npack1
38 call Pack_npack(1,npack1)
137 integer i,npack1,V(2),ispin,neq(2)
149 call Pack_npack(1,npack1)
270 call Pack_npack(1,npack1)
314 shift = 1 + (ms-1)*neq(1)*npack1
330 shift = 1 + (ms-1)*neq(1)*npack1
425 integer npack1,nemax
440 call Pack_npack(1,npack1)
545 integer npack1,nemax
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/psi/ |
| H A D | cpsi_KS.F | 1275 nshift = 2*npack1
1344 nshift=2*npack1
1437 shifts=2*npack1*ne(1)
1547 shifts=npack1*ne(1)
1619 shifts=2*npack1*ne(1)
1697 shifts=2*npack1*ne(1)
1893 shifts=2*ne(1)*npack1
2034 shifts=2*ne1*npack1
2219 shifts=2*npack1*ne(1)
2331 shifts=2*ne1*npack1
[all …]
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| H A D | c_geodesic2.F | 23 integer npack1
31 call Pack_npack(1,npack1)
118 integer npack1,nemax
132 call Pack_npack(1,npack1)
150 call Dneall_fmf_Multiply(0,Y,npack1,
269 integer npack1,ispin,ne(2)
278 call Pack_npack(1,npack1)
289 > Yold,npack1,
340 integer npack1
348 call Pack_npack(1,npack1)
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/cpsp/ |
| H A D | cpsp_relativistic.F | 217 call Cram_max_npack(npack1)
237 shifts = npack1*ne1 + 1
416 nshift = 2*npack1
683 nshift = 2*npack1
955 shifts = npack1*ne1 + 1
1118 shifts=1+npack1*ne1
1190 > prtmp(1+npack1*nproj), npack1,
1246 shifts= ne1*npack1+1
1311 > dcpl_mb(prjtmp(1)+nproj*npack1), npack1,
1344 shifts=1+npack1*ne1
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/psi/ |
| H A D | cpsi_KS.F | 1539 nshift = 2*npack1
1608 nshift=2*npack1
1701 shifts=2*npack1*ne(1)
1811 shifts=npack1*ne(1)
1883 shifts=2*npack1*ne(1)
1961 shifts=2*npack1*ne(1)
2157 shifts=2*ne(1)*npack1
2298 shifts=2*ne1*npack1
2483 shifts=2*npack1*ne(1)
2595 shifts=2*ne1*npack1
[all …]
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| H A D | c_geodesic.F | 22 integer npack1,neall,nemax,nbrillq
30 call Cram_max_npack(npack1)
99 call Cram_max_npack(npack1)
180 call Cram_max_npack(npack1)
262 call Cram_max_npack(npack1)
363 call Cram_max_npack(npack1)
468 call Cram_max_npack(npack1)
891 nbshift = nemax*npack1
996 nbshift = nemax*npack1
1106 nbshift = nemax*npack1
[all …]
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| H A D | c_geodesic2.F | 23 integer npack1,neall,nemax,nbrillq
31 call Cram_max_npack(npack1)
36 Hold_tag = cpsi_data_alloc(nbrillq,neall,2*npack1)
37 Q_tag = cpsi_data_alloc(nbrillq,neall,2*npack1)
100 integer npack1,neall,nbrillq
122 call Cram_max_npack(npack1)
135 > nbrillq*2*npack1*neall,
319 integer npack1,nbrillq
330 call Cram_max_npack(npack1)
386 integer npack1,nbrillq
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/cpsp/ |
| H A D | cpsp_relativistic.F | 217 call Cram_max_npack(npack1)
237 shifts = npack1*ne1 + 1
415 call Cram_max_npack(npack1)
416 nshift = 2*npack1
688 shifts = npack1*ne1 + 1
851 shifts=1+npack1*ne1
923 > prtmp(1+npack1*nproj), npack1,
979 shifts= ne1*npack1+1
1044 > dcpl_mb(prjtmp(1)+nproj*npack1), npack1,
1077 shifts=1+npack1*ne1
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/ke/ |
| H A D | cke.F | 12 integer nfft3d,npack1,G(3)
32 call Cram_max_npack(npack1)
151 call Cram_max_npack(npack1)
152 nshift = 2*npack1
194 call Cram_max_npack(npack1)
195 nshift = 2*npack1
226 integer npack1
233 call Cram_max_npack(npack1)
240 shifts=ne1*npack1
284 nshift1 = 2*npack1
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/Grsm_list/ |
| H A D | pspw_lmbfgs3.F | 19 call Pack_npack(1,npack1)
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 …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/Grsm_list/ |
| H A D | pspw_lmbfgs3.F | 19 call Pack_npack(1,npack1)
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 …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/ke/ |
| H A D | cke.F | 12 integer nfft3d,npack1,G(3)
32 call Cram_max_npack(npack1)
143 integer npack1,nbrillq,neall
150 call Cram_max_npack(npack1)
151 nshift = 2*npack1
185 integer npack1
192 call Cram_max_npack(npack1)
199 shifts=ne1*npack1
238 call Cram_max_npack(npack1)
243 nshift1 = 2*npack1
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/aorbs/ |
| H A D | aorbs.F | 22 integer npack1,nion local
30 call Pack_npack(1,npack1)
350 integer n,lm,ia,npack1 local
353 call Pack_npack(1,npack1)
434 integer nfft3d,npack1 local
443 call Pack_npack(1,npack1)
498 > npack1,aorbs, argument
509 integer npack1 local
510 real*8 aorbs(npack1,*)
652 call Pack_npack(1,npack1)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/aorbs/ |
| H A D | aorbs.F | 22 integer npack1,nion
30 call Pack_npack(1,npack1)
350 integer n,lm,ia,npack1
353 call Pack_npack(1,npack1)
434 integer nfft3d,npack1
443 call Pack_npack(1,npack1)
498 > npack1,aorbs,
509 integer npack1
510 real*8 aorbs(npack1,*)
652 call Pack_npack(1,npack1)
[all …]
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