| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/lib/electron/ |
| H A D | chi_Hv4.F | 63 integer nfft3d,n2ft3d,npack1
77 call Pack_npack(1,npack1)
153 > Hpsi_k(1+(ms-1)*npack1))
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
| H A D | v_psi_write.F | 23 integer nfft3d,npack1
53 call Pack_npack(1,npack1)
120 call Pack_c_Copy(1,psi2(1+(q-1)*npack1),dcpl_mb(tmp2(1)))
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| H A D | psi_read_filename.F | 23 integer nfft3d,npack1
50 call Pack_npack(1,npack1)
129 call Pack_c_Copy(1,dcpl_mb(tmp2(1)),psi2(1+(q-1)*npack1))
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/ |
| H A D | lcao_generate_smatrix.F | 14 integer i,j,nbasis,npack1 local
22 call Pack_npack(1,npack1)
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| H A D | lcao_generate_kematrix.F | 14 integer i,j,nbasis,npack1 local
26 call Pack_npack(1,npack1)
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| H A D | lcao_generate_vnlmatrix.F | 15 integer i,j,nbasis,npack1
24 call Pack_npack(1,npack1)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/ |
| H A D | lcao_generate_smatrix.F | 14 integer i,j,nbasis,npack1
22 call Pack_npack(1,npack1)
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| H A D | lcao_generate_kematrix.F | 14 integer i,j,nbasis,npack1
26 call Pack_npack(1,npack1)
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| H A D | lcao_generate_vnlmatrix.F | 15 integer i,j,nbasis,npack1
24 call Pack_npack(1,npack1)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/cpsd/ |
| H A D | band_inner_loop.F | 57 integer npack1
93 call Cram_max_npack(npack1)
96 nshiftA = 2*npack1
355 call band_sd_subupdate(nb,npack1,(neq(1)+neq(2)),
401 call cpsi_lmbda(ms,nb,npack1,
432 > dbl_mb(hpsi_shift),npack1,
535 call dcopy(2*npack1*nemaxq,dbl_mb(psi2_shift),1,
537 call daxpy(2*npack1*nemaxq,(-1.0d0),dbl_mb(psi1_shift),1,
542 Hpsi_shift = Hpsi_shift + 2*npack1
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
| H A D | psi_lmbda_omp.F | 44 integer n,npack1 local
81 npack1 = nida+nidb
149 shift = 1 + (mb-1)*ne(1)*npack1
266 call Dneall_f_GramSchmidt(ms,psi2,npack1)
274 > psi1,npack1,
494 call Dneall_f_GramSchmidt(ms,psi2,npack1)
501 > psi1,npack1,
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| H A D | cpmd_qmmm_step.F | 23 integer npack1 local
34 > ispin,ne,npack1,nfft3d,nemax, local
51 > npack1,nfft3d,nemax,
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| H A D | inner_loop_md.F | 24 > npack1,nfft3d,nemaxq, argument
38 integer npack1,nfft3d,nemaxq local
39 complex*16 psi0(npack1,nemaxq)
40 complex*16 psi1(npack1,nemaxq)
41 complex*16 psi2(npack1,nemaxq)
48 complex*16 Hpsi(npack1,nemaxq)
273 nidb = npack1-nida
725 call psi_lmbda_paw(ispin,ne,nemaxq,npack1,psi_r,psi2,
729 call psi_lmbda2(ispin,ne,nemaxq,npack1,psi1,psi2,
742 call psi_lmbda(ispin,ne,nemaxq,npack1,psi1,psi2,dte0,
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
| H A D | psi_lmbda_omp.F | 44 integer n,npack1
81 npack1 = nida+nidb
149 shift = 1 + (mb-1)*ne(1)*npack1
266 call Dneall_f_GramSchmidt(ms,psi2,npack1)
274 > psi1,npack1,
494 call Dneall_f_GramSchmidt(ms,psi2,npack1)
501 > psi1,npack1,
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| H A D | cpmd_qmmm_step.F | 23 integer npack1
34 > ispin,ne,npack1,nfft3d,nemax,
51 > npack1,nfft3d,nemax,
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| H A D | cpsdv5.F | 42 integer npack1
289 call Pack_npack(1,npack1)
329 value = BA_alloc_get(mt_dcpl,npack1*(neq(1)+neq(2)),
332 > BA_alloc_get(mt_dcpl,npack1*(neq(1)+neq(2)),
415 call Grsm_gg_trace(npack1,(neq(1)+neq(2)),
420 call Grsm_gg_trace(npack1,(neq(1)+neq(2)),
455 > BA_alloc_get(mt_dcpl,npack1*(neq(1)+neq(2)),
695 > npack1,nfft3d,nemaxq,
806 > dcpl_mb(psi1(1)),npack1,
824 call dcopy(2*npack1*nemaxq,
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/electron/ |
| H A D | c_electron.F | 66 call Cram_max_npack(npack1)
1044 nsize = 2*(neq(1)+neq(2))*npack1
1112 nsize = 2*(neq(1)+neq(2))*npack1
1133 > dbl_mb(tpsi_shift),npack1,
1325 nsize = 2*(neq(1)+neq(2))*npack1
1362 nsize = 2*(neq(1)+neq(2))*npack1
1400 nsize = 2*(neq(1)+neq(2))*npack1
1502 nshiftA = 2*npack1
1600 nshiftA = 2*npack1
2329 nshift = 2*npack1
[all …]
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| H A D | c_electron_common.fh | 6 integer ispin,ne(2),nfft3d,npack0,npack1,nbrill
23 > nfft3d,npack0,npack1,nbrill,nbrillq,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/ |
| H A D | nwpw_scf_mixing.fh | 9 integer n2ft3d,npack1,neall,nsize,max_m,m,algorithm,ispin
11 > n2ft3d,npack1,neall,
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_psi/ |
| H A D | paw_psi.fh | 6 integer ispin,ne(2),nfft3d,npack1,npack0,ne_excited(2)
20 > hml,eig,ne,neq,ispin,nfft3d,npack1,npack0
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
| H A D | nwpw_scf_mixing.fh | 10 integer n2ft3d,npack1,neall,nsize,max_m,m,algorithm,ispin
12 > ipiv,n2ft3d,npack1,neall,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_psi/ |
| H A D | paw_psi.fh | 6 integer ispin,ne(2),nfft3d,npack1,npack0,ne_excited(2)
20 > hml,eig,ne,neq,ispin,nfft3d,npack1,npack0
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/ |
| H A D | bfgsminimize.F | 50 integer neall,npack1 local
159 call Pack_npack(1,npack1)
169 value = BA_push_get(mt_dcpl,npack1*neall,
172 > BA_push_get(mt_dcpl,npack1*neall,
180 call Parallel_shared_vector_zero(.true.,2*npack1*neall,
206 call Grsm_gg_Copy(npack1,neall,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/electron/ |
| H A D | cpsi_H.F | 235 integer nx,ny,nz,npack1
267 call Cram_max_npack(npack1)
283 shiftk=npack1*ne1
381 integer nfft3d,npack1,ne1,shiftr,shiftk
393 call Cram_max_npack(npack1)
399 shiftk=ne1*npack1 + 1
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| H A D | c_electron_common.fh | 6 integer ispin,ne(2),nfft3d,npack0,npack1,nbrill
23 > nfft3d,npack0,npack1,nbrill,nbrillq,
|