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Searched refs:nemaxq (Results 1 – 25 of 46) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/
H A D	pspw_wannier_old.F	`20 integer nfft3d,n2ft3d,npack1,nemaxq 187 nemaxq = neq(1)+neq(2) 192 value = BA_alloc_get(mt_dcpl,npack1nemaxq, 195 > BA_alloc_get(mt_dcpl,npack1nemaxq, 198 > BA_alloc_get(mt_dbl,n2ft3d*nemaxq, 243 do n=1,nemaxq 247 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1))) 248 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1)))`
H A D	pspw_wannier2.F	`33 integer neq(2),nemaxq,shift,rank 160 nemaxq = neq(1)+neq(2) 163 value = BA_alloc_get(mt_dcpl,npack1nemaxq, 166 > BA_alloc_get(mt_dbl,n2ft3dnemaxq, 169 > BA_alloc_get(mt_dbl,n2ft3dnemaxq, 220 do n=1,nemaxq 224 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1))) 225 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1))) 233 call dcopy(n2ft3dnemaxq,dbl_mb(psi_r2(1)),1,dbl_mb(psi_r(1)),1) 234 call Grsm_hg_fftf0(nfft3d,nemaxq,dbl_mb(psi_r(1))) [all …]`
H A D	pspw_wannier.F	`32 integer neq(2),nemaxq,shift,rank 154 nemaxq = neq(1)+neq(2) 157 value = BA_alloc_get(mt_dcpl,npack1nemaxq, 160 > BA_alloc_get(mt_dcpl,npack1nemaxq, 163 > BA_alloc_get(mt_dbl,n2ft3dnemaxq, 166 > BA_alloc_get(mt_dbl,n2ft3dnemaxq, 217 do n=1,nemaxq 221 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1))) 222 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1)))`
H A D	pspw_translate.F	`31 integer neq(2),nemaxq,shift 141 nemaxq = neq(1)+neq(2) 142 value = BA_alloc_get(mt_dcpl,npack1*nemaxq,`
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/
H A D	pspw_wannier_old.F	`20 integer nfft3d,n2ft3d,npack1,nemaxq 187 nemaxq = neq(1)+neq(2) 192 value = BA_alloc_get(mt_dcpl,npack1nemaxq, 195 > BA_alloc_get(mt_dcpl,npack1nemaxq, 198 > BA_alloc_get(mt_dbl,n2ft3d*nemaxq, 243 do n=1,nemaxq 247 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1))) 248 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1)))`
H A D	pspw_wannier2.F	`33 integer neq(2),nemaxq,shift,rank 160 nemaxq = neq(1)+neq(2) 163 value = BA_alloc_get(mt_dcpl,npack1nemaxq, 166 > BA_alloc_get(mt_dbl,n2ft3dnemaxq, 169 > BA_alloc_get(mt_dbl,n2ft3dnemaxq, 220 do n=1,nemaxq 224 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1))) 225 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1))) 233 call dcopy(n2ft3dnemaxq,dbl_mb(psi_r2(1)),1,dbl_mb(psi_r(1)),1) 234 call Grsm_hg_fftf0(nfft3d,nemaxq,dbl_mb(psi_r(1))) [all …]`
H A D	pspw_wannier.F	`32 integer neq(2),nemaxq,shift,rank 154 nemaxq = neq(1)+neq(2) 157 value = BA_alloc_get(mt_dcpl,npack1nemaxq, 160 > BA_alloc_get(mt_dcpl,npack1nemaxq, 163 > BA_alloc_get(mt_dbl,n2ft3dnemaxq, 166 > BA_alloc_get(mt_dbl,n2ft3dnemaxq, 217 do n=1,nemaxq 221 call Grsm_gh_fftb(nfft3d,nemaxq,dbl_mb(psi_r(1))) 222 call Grsm_h_Zero_Ends(nfft3d,nemaxq,dbl_mb(psi_r(1)))`
H A D	pspw_translate.F	`31 integer neq(2),nemaxq,shift 141 nemaxq = neq(1)+neq(2) 142 value = BA_alloc_get(mt_dcpl,npack1*nemaxq,`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A D	psi_lmbda.f	`11 subroutine psi_lmbda(ispin,ne,nemaxq,npack1, argument 17 integer ispin,ne(2),nemaxq,npack1 local 18 complex16 psi1(npack1,nemaxq) 19 complex16 psi2(npack1,nemaxq)`
H A D	psi_lmbda_sic.f	`5 subroutine psi_lmbda_sic(ispin,ne,nemaxq,npack1, argument 11 integer ispin,ne(2),nemaxq,npack1 local 12 complex16 psi1(npack1,nemaxq) 13 complex16 psi2(npack1,nemaxq)`
H A D	inner_loop_cprmd.F	`6 > nfft3d,nemaxq, argument 17 integer nfft3d,nemaxq local 18 complex16 psi0(nfft3d,nemaxq) 19 complex16 psi1(nfft3d,nemaxq) 20 complex16 psi2(nfft3d,nemaxq) 27 complex16 Hpsi(nfft3d,nemaxq) 28 real8 psi_r(2nfft3d,nemaxq) 216 call dcopy(2nfft3dnemaxq,psi1,1,psi0,1) 217 call dcopy(2nfft3dnemaxq,psi2,1,psi1,1) 452 call psi_lmbda2_nopack(ispin,neq,nemaxq,nfft3d,psi1,psi2, [all …]`
H A D	pspw_et.F	`271 nemaxq = neq(1)+neq(2) 1427 integer n,nemaxq,nfft3d local 1429 nemaxq = neq(1)+neq(2) 1433 do n=1,nemaxq 1454 integer i,n,nemaxq local 1461 nemaxq = neq(1)+neq(2) 1465 do n=1,nemaxq 1490 integer i,n,nemaxq local 1497 nemaxq = neq(1)+neq(2) 1501 do n=1,nemaxq [all …]`
H A D	inner_loop_md.F	`24 > npack1,nfft3d,nemaxq, argument 38 integer npack1,nfft3d,nemaxq local 39 complex16 psi0(npack1,nemaxq) 40 complex16 psi1(npack1,nemaxq) 41 complex16 psi2(npack1,nemaxq) 48 complex16 Hpsi(npack1,nemaxq) 49 real8 psi_r(2nfft3d,nemaxq) 361 call Pack_c_nCopy(1,nemaxq,psi1,psi0) 362 call Pack_c_nCopy(1,nemaxq,psi2,psi1) 725 call psi_lmbda_paw(ispin,ne,nemaxq,npack1,psi_r,psi2, [all …]`
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A D	psi_lmbda.f	`11 subroutine psi_lmbda(ispin,ne,nemaxq,npack1, argument 17 integer ispin,ne(2),nemaxq,npack1 18 complex16 psi1(npack1,nemaxq) 19 complex16 psi2(npack1,nemaxq)`
H A D	psi_lmbda_sic.f	`5 subroutine psi_lmbda_sic(ispin,ne,nemaxq,npack1, argument 11 integer ispin,ne(2),nemaxq,npack1 12 complex16 psi1(npack1,nemaxq) 13 complex16 psi2(npack1,nemaxq)`
H A D	inner_loop_cprmd.F	`6 > nfft3d,nemaxq, 17 integer nfft3d,nemaxq 18 complex16 psi0(nfft3d,nemaxq) 19 complex16 psi1(nfft3d,nemaxq) 20 complex16 psi2(nfft3d,nemaxq) 27 complex16 Hpsi(nfft3d,nemaxq) 28 real8 psi_r(2nfft3d,nemaxq) 216 call dcopy(2nfft3dnemaxq,psi1,1,psi0,1) 217 call dcopy(2nfft3dnemaxq,psi2,1,psi1,1) 452 call psi_lmbda2_nopack(ispin,neq,nemaxq,nfft3d,psi1,psi2, [all …]`
H A D	pspw_et.F	`271 nemaxq = neq(1)+neq(2) 1427 integer n,nemaxq,nfft3d 1429 nemaxq = neq(1)+neq(2) 1433 do n=1,nemaxq 1454 integer i,n,nemaxq 1461 nemaxq = neq(1)+neq(2) 1465 do n=1,nemaxq 1490 integer i,n,nemaxq 1497 nemaxq = neq(1)+neq(2) 1501 do n=1,nemaxq [all …]`
H A D	inner_loop_md.F	`20 > npack1,nfft3d,nemaxq, 31 integer npack1,nfft3d,nemaxq 32 complex16 psi0(npack1,nemaxq) 33 complex16 psi1(npack1,nemaxq) 34 complex16 psi2(npack1,nemaxq) 41 complex16 Hpsi(npack1,nemaxq) 42 real8 psi_r(2nfft3d,nemaxq) 262 call Pack_c_nCopy(1,nemaxq,psi1,psi0) 263 call Pack_c_nCopy(1,nemaxq,psi2,psi1) 583 call psi_lmbda_paw(ispin,ne,nemaxq,npack1,psi_r,psi2, [all …]`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/cpsd/
H A D	band_inner_loop.F	`33 integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq 115 nemaxq = neq(1)+neq(2) 142 > BA_push_get(mt_dbl,(nemaxq),'sumi',sumi(2),sumi(1)) 221 if (ki.gt.nemaxq) then 234 if (kj.gt.nemaxq) then 587 call dcopy(2npack1nemaxq,dbl_mb(psi2_shift),1, 589 call daxpy(2npack1nemaxq,(-1.0d0),dbl_mb(psi1_shift),1, 591 do n=1,nemaxq 596 if (np_i.gt.1) call C3dB_Vector_SumAll(nemaxq,dbl_mb(sumi(1))) 597 do n=1,nemaxq`
H A D	band_sd.F	43 integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall 356 nemaxq = neq(1)+neq(2) 359 psi2_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 360 psi1_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 365 > cpsi_data_alloc(nbrillq,nemaxq,1)) 367 > cpsi_data_alloc(nbrillq,nemaxq,1)) 374 Hpsi_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 375 psir_tag = cpsi_data_alloc(nbrillq,nemaxq,2nfft3d) 382 > BA_alloc_get(mt_dbl,nemaxq2npack1,'psi2_tmp', 764 call Parallel_shared_vector_copy(.true.,nemaxq2npack1,
H A D	band_cpmd.F	`49 integer ne(2),nemax,neall,neq(2),nemaxq 340 nemaxq = neq(1)+neq(2) 343 psi2_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 344 psi1_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 345 psi0_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 350 > cpsi_data_alloc(nbrillq,nemaxq,1)) 352 > cpsi_data_alloc(nbrillq,nemaxq,1)) 354 > cpsi_data_alloc(nbrillq,nemaxq,1)) 360 Hpsi_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 361 psir_tag = cpsi_data_alloc(nbrillq,nemaxq,2*nfft3d) [all …]`
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/cpsd/
H A D	band_inner_loop.F	`33 integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq 103 nemaxq = neq(1)+neq(2) 129 > BA_push_get(mt_dbl,(nemaxq),'sumi',sumi(2),sumi(1)) 191 if (ki.gt.nemaxq) then 204 if (kj.gt.nemaxq) then 535 call dcopy(2npack1nemaxq,dbl_mb(psi2_shift),1, 537 call daxpy(2npack1nemaxq,(-1.0d0),dbl_mb(psi1_shift),1, 539 do n=1,nemaxq 544 if (np_i.gt.1) call C3dB_Vector_SumAll(nemaxq,dbl_mb(sumi(1))) 545 do n=1,nemaxq`
H A D	band_cpmd.F	`49 integer ne(2),nemax,neall,neq(2),nemaxq 339 nemaxq = neq(1)+neq(2) 342 psi2_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 343 psi1_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 344 psi0_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 349 > cpsi_data_alloc(nbrillq,nemaxq,1)) 351 > cpsi_data_alloc(nbrillq,nemaxq,1)) 353 > cpsi_data_alloc(nbrillq,nemaxq,1)) 359 Hpsi_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 360 psir_tag = cpsi_data_alloc(nbrillq,nemaxq,2*nfft3d) [all …]`
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/dplot/
H A D	band_dplot.F	`22 integer ngrid(3),neall,nemaxq 173 nemaxq = neq(1)+neq(2) 175 psi2_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 176 psir_tag = cpsi_data_alloc(nbrillq,nemaxq,2nfft3d) 181 > cpsi_data_alloc(nbrillq,nemaxq,1)) 395 integer nfft3d,nemax,nemaxq,nbrill,nbrillq 747 integer nemaxq,nbrillq,psi_tag local 787 do n=1,nemaxq 843 nemaxq = neq(1)+neq(2) 865 if (ki.gt.nemaxq) then [all …]`
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/dplot/
H A D	band_dplot.F	`22 integer ngrid(3),neall,nemaxq 173 nemaxq = neq(1)+neq(2) 175 psi2_tag = cpsi_data_alloc(nbrillq,nemaxq,2npack1) 176 psir_tag = cpsi_data_alloc(nbrillq,nemaxq,2nfft3d) 181 > cpsi_data_alloc(nbrillq,nemaxq,1)) 394 integer nfft3d,nemax,nemaxq,nbrill,nbrillq 746 integer nemaxq,nbrillq,psi_tag local 786 do n=1,nemaxq 842 nemaxq = neq(1)+neq(2) 864 if (ki.gt.nemaxq) then [all …]`