/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/ |
H A D | ga_local_mdot.F | 22 integer k_work,l_work 47 if (.not.ma_push_get(mt_dbl,nva*nvb,'work',l_work,k_work)) 58 call ga_lmdotb(dbl_mb(k_work),dbl_mb(aind),dbl_mb(bind), 63 call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) 68 call ga_dgop(1, dbl_mb(k_work), nva*nvb, '+') 73 c(i,j) = dbl_mb(k_work+ij-1) 105 integer k_work,l_work 132 if (.not.ma_push_get(mt_dcpl,nva*nvb,'work',l_work,k_work)) 148 call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) 153 call ga_zgop(1, dcpl_mb(k_work), nva*nvb, '+') [all …]
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H A D | ga_it2.F | 1208 $ l_work, k_work, lwork, info, nsing 1221 if (.not. ma_push_get(type, lwork, 'gasvd', l_work, k_work)) 1235 $ dbl_mb(k_work),lwork,info) 1247 $ dcpl_mb(k_work),lwork,dbl_mb(k_rwork),info)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/ |
H A D | ga_local_mdot.F | 22 integer k_work,l_work 47 if (.not.ma_push_get(mt_dbl,nva*nvb,'work',l_work,k_work)) 58 call ga_lmdotb(dbl_mb(k_work),dbl_mb(aind),dbl_mb(bind), 63 call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) 68 call ga_dgop(1, dbl_mb(k_work), nva*nvb, '+') 73 c(i,j) = dbl_mb(k_work+ij-1) 105 integer k_work,l_work 132 if (.not.ma_push_get(mt_dcpl,nva*nvb,'work',l_work,k_work)) 148 call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) 153 call ga_zgop(1, dcpl_mb(k_work), nva*nvb, '+') [all …]
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H A D | ga_it2.F | 1208 $ l_work, k_work, lwork, info, nsing 1221 if (.not. ma_push_get(type, lwork, 'gasvd', l_work, k_work)) 1235 $ dbl_mb(k_work),lwork,info) 1247 $ dcpl_mb(k_work),lwork,dbl_mb(k_rwork),info)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
H A D | tce_mod1.F | 21 integer l_work,k_work ! Work space local 73 2 nbf,0.0d0,dbl_mb(k_work),range_g1) 77 1 dbl_mb(k_work),range_g1, 123 integer l_work,k_work ! Work space local 175 2 nbf,0.0d0,dbl_mb(k_work),range_g1) 179 1 dbl_mb(k_work),range_g1, 226 integer l_work,k_work ! Work space local 278 2 nbf,0.0d0,dbl_mb(k_work),range_g1) 282 1 dbl_mb(k_work),range_g1, 329 integer l_work,k_work ! Work space local [all …]
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H A D | tce_mod1_new.F | 29 integer l_work,k_work ! Work space 125 1 k_work)) call errquit('tce_mod1_new: MA problem',0, 147 2 nbf,0.0d0,dbl_mb(k_work),range_g1) 151 1 dbl_mb(k_work),range_g1,
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H A D | tce_mo1e.F | 21 integer l_work,k_work ! Work space 84 1 l_work,k_work)) call errquit('tce_mo1e: MA problem', 93 2 dbl_mb(k_ao1e),nbf,0.0d0,dbl_mb(k_work),range_g1) 105 1 dbl_mb(k_work),range_g1,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
H A D | tce_mod1.F | 21 integer l_work,k_work ! Work space local 73 2 nbf,0.0d0,dbl_mb(k_work),range_g1) 77 1 dbl_mb(k_work),range_g1, 123 integer l_work,k_work ! Work space local 175 2 nbf,0.0d0,dbl_mb(k_work),range_g1) 179 1 dbl_mb(k_work),range_g1, 226 integer l_work,k_work ! Work space local 278 2 nbf,0.0d0,dbl_mb(k_work),range_g1) 282 1 dbl_mb(k_work),range_g1, 329 integer l_work,k_work ! Work space local [all …]
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H A D | tce_mod1_new.F | 29 integer l_work,k_work ! Work space 125 1 k_work)) call errquit('tce_mod1_new: MA problem',0, 147 2 nbf,0.0d0,dbl_mb(k_work),range_g1) 151 1 dbl_mb(k_work),range_g1,
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H A D | tce_mo1e.F | 21 integer l_work,k_work ! Work space 84 1 l_work,k_work)) call errquit('tce_mo1e: MA problem', 93 2 dbl_mb(k_ao1e),nbf,0.0d0,dbl_mb(k_work),range_g1) 105 1 dbl_mb(k_work),range_g1,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/etrans/ |
H A D | et_det.F | 20 integer l_ipvt,k_ipvt,l_a,k_a,l_work,k_work 31 1 l_work,k_work)) call errquit 44 call dgedi(dbl_mb(k_a),n,n,int_mb(k_ipvt),det,dbl_mb(k_work),10)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/etrans/ |
H A D | et_det.F | 20 integer l_ipvt,k_ipvt,l_a,k_a,l_work,k_work local 31 1 l_work,k_work)) call errquit 44 call dgedi(dbl_mb(k_a),n,n,int_mb(k_ipvt),det,dbl_mb(k_work),10)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mp2_grad/ |
H A D | mp2_energy.F | 66 integer k_work,l_work 287 $ int_mb(k_irs_a),int_mb(k_map_a),dbl_mb(k_work),num_foa_sym, 291 $ int_mb(k_irs_b),int_mb(k_map_b),dbl_mb(k_work),num_fob_sym, 295 $ int_mb(k_irs_a),int_mb(k_map_a),dbl_mb(k_work),num_oa_sym, 298 $ int_mb(k_irs_b),int_mb(k_map_b),dbl_mb(k_work),num_ob_sym, 302 $ int_mb(k_irs_a),int_mb(k_map_a),dbl_mb(k_work),num_va_sym, 305 $ int_mb(k_irs_b),int_mb(k_map_b),dbl_mb(k_work),num_vb_sym, 324 call dcopy(nbf,dbl_mb(k_eval_a),1,dbl_mb(k_work),1) 326 dbl_mb(k_eval_a-1+int_mb(k_map_a+i-1))=dbl_mb(k_work+i-1) 329 call dcopy(nmo,dbl_mb(k_eval_b),1,dbl_mb(k_work),1) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/mp2_grad/ |
H A D | mp2_energy.F | 66 integer k_work,l_work 287 $ int_mb(k_irs_a),int_mb(k_map_a),dbl_mb(k_work),num_foa_sym, 291 $ int_mb(k_irs_b),int_mb(k_map_b),dbl_mb(k_work),num_fob_sym, 295 $ int_mb(k_irs_a),int_mb(k_map_a),dbl_mb(k_work),num_oa_sym, 298 $ int_mb(k_irs_b),int_mb(k_map_b),dbl_mb(k_work),num_ob_sym, 302 $ int_mb(k_irs_a),int_mb(k_map_a),dbl_mb(k_work),num_va_sym, 305 $ int_mb(k_irs_b),int_mb(k_map_b),dbl_mb(k_work),num_vb_sym, 324 call dcopy(nbf,dbl_mb(k_eval_a),1,dbl_mb(k_work),1) 326 dbl_mb(k_eval_a-1+int_mb(k_map_a+i-1))=dbl_mb(k_work+i-1) 329 call dcopy(nmo,dbl_mb(k_eval_b),1,dbl_mb(k_work),1) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/ |
H A D | wfn1_mat_power.F | 30 integer l_work, k_work 74 if (.not.ma_push_get(MT_DBL,lwork,"work",l_work,k_work)) 80 & dbl_mb(k_diag),dbl_mb(k_work),lwork,info)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/ |
H A D | wfn1_mat_power.F | 30 integer l_work, k_work 74 if (.not.ma_push_get(MT_DBL,lwork,"work",l_work,k_work)) 80 & dbl_mb(k_diag),dbl_mb(k_work),lwork,info)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/moints/ |
H A D | moints_full.F | 64 integer k_irs, l_irs, k_map, l_map, l_work, k_work 159 if (.not. ma_push_get(MT_DBL, nbf, 'Evals', l_work, k_work)) 352 $ int_mb(k_irs), int_mb(k_map), dbl_mb(k_work), 366 dbl_mb(k_work-1+int_mb(k_map+i-1)) = i 381 int_mb(k_map+i-1) = nint(dbl_mb(k_work+i-1)) 397 call dcopy(nmo(1), dbl_mb(k_occ), 1, dbl_mb(k_work), 1) 398 call gather(nact, dbl_mb(k_occ), dbl_mb(k_work), int_mb(k_map)) 399 call dcopy(nmo(1), dbl_mb(k_evals), 1, dbl_mb(k_work), 1) 400 call gather(nact, dbl_mb(k_evals), dbl_mb(k_work), int_mb(k_map))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/moints/ |
H A D | moints_full.F | 70 integer k_irs, l_irs, k_map, l_map, l_work, k_work 165 if (.not. ma_push_get(MT_DBL, nbf, 'Evals', l_work, k_work)) 370 $ int_mb(k_irs), int_mb(k_map), dbl_mb(k_work), 384 dbl_mb(k_work-1+int_mb(k_map+i-1)) = i 399 int_mb(k_map+i-1) = nint(dbl_mb(k_work+i-1)) 415 call dcopy(nmo(1), dbl_mb(k_occ), 1, dbl_mb(k_work), 1) 416 call gather(nact, dbl_mb(k_occ), dbl_mb(k_work), int_mb(k_map)) 417 call dcopy(nmo(1), dbl_mb(k_evals), 1, dbl_mb(k_work), 1) 418 call gather(nact, dbl_mb(k_evals), dbl_mb(k_work), int_mb(k_map))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | rohf_canon.F | 132 integer k_work,l_work,k_tmp,l_tmp 141 if (.not.ma_push_get(MT_Dbl,sizew,'work',l_work,k_work)) 147 , dbl_mb(k_work), dbl_mb(k_tmp))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | rohf_canon.F | 140 integer k_work,l_work,k_tmp,l_tmp 149 if (.not.ma_push_get(MT_Dbl,sizew,'work',l_work,k_work)) 155 , dbl_mb(k_work), dbl_mb(k_tmp))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/uccsdt/ |
H A D | uccsdt.F | 68 $ l_irs_b, k_irs_b, k_irs(2), l_work, k_work 270 if(.not.ma_push_get(mt_dbl,nbf,'work',l_work,k_work)) 311 $ dbl_mb(k_work), num, first, last) 326 $ dbl_mb(k_work), num, first, last) 342 $ dbl_mb(k_work), num, first, last) 352 call dcopy(nbf,eps(1,ispin),1,dbl_mb(k_work),1) 354 eps(map(i,ispin),ispin) = dbl_mb(k_work+i-1) 2924 integer l_t1, k_t1, l_p, k_p, l_h, k_h, l_work, k_work, spin 2927 $ l_work, k_work)) call errquit('uccsdt_lambda: ma?',1, MA_ERR) 2944 $ dbl_mb(k_p), dbl_mb(k_h), dbl_mb(k_work))
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H A D | moints_shpair.F | 263 integer k_wivu, k_wkvu, k_work, k_buf, k_tmp, k_res 423 $ l_work, k_work)) call errquit 436 $ nbf, nmo, dbl_mb(k_work), 445 $ nbf, nmo, dbl_mb(k_work), 454 $ nbf, nmo, dbl_mb(k_work), 1442 integer wlo, whi, llo, lhi, junk, l_work, k_work, lenwork 1489 $ l_work, k_work)) 1526 $ dbl_mb(k_work))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/uccsdt/ |
H A D | uccsdt.F | 68 $ l_irs_b, k_irs_b, k_irs(2), l_work, k_work 270 if(.not.ma_push_get(mt_dbl,nbf,'work',l_work,k_work)) 311 $ dbl_mb(k_work), num, first, last) 326 $ dbl_mb(k_work), num, first, last) 342 $ dbl_mb(k_work), num, first, last) 352 call dcopy(nbf,eps(1,ispin),1,dbl_mb(k_work),1) 354 eps(map(i,ispin),ispin) = dbl_mb(k_work+i-1) 2924 integer l_t1, k_t1, l_p, k_p, l_h, k_h, l_work, k_work, spin 2927 $ l_work, k_work)) call errquit('uccsdt_lambda: ma?',1, MA_ERR) 2944 $ dbl_mb(k_p), dbl_mb(k_h), dbl_mb(k_work))
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H A D | moints_shpair.F | 263 integer k_wivu, k_wkvu, k_work, k_buf, k_tmp, k_res 423 $ l_work, k_work)) call errquit 436 $ nbf, nmo, dbl_mb(k_work), 445 $ nbf, nmo, dbl_mb(k_work), 454 $ nbf, nmo, dbl_mb(k_work), 1442 integer wlo, whi, llo, lhi, junk, l_work, k_work, lenwork 1489 $ l_work, k_work)) 1526 $ dbl_mb(k_work))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/mepgs/ |
H A D | mepgs_drv.F | 382 integer l_pmat, k_pmat, l_work, k_work 385 $ l_work, k_work)) call errquit 2605 integer l_pmat, k_pmat, l_work, k_work, i 2609 $ l_work, k_work)) call errquit 2638 $ hess, nvar, 0d0, dbl_mb(k_work), nvar) 2639 call dgemm('n', 'n', nvar, nvar, nvar, 1d0, dbl_mb(k_work), nvar, 3057 integer l_hess, k_hess, l_work, k_work, lenwork 3095 $ l_work, k_work)) call errquit
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