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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/
H A Dga_local_mdot.F22 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 …]
H A Dga_it2.F1208 $ 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/
H A Dga_local_mdot.F22 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 …]
H A Dga_it2.F1208 $ 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_mod1.F21 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 …]
H A Dtce_mod1_new.F29 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,
H A Dtce_mo1e.F21 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dtce_mod1.F21 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 …]
H A Dtce_mod1_new.F29 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,
H A Dtce_mo1e.F21 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,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/etrans/
H A Det_det.F20 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/etrans/
H A Det_det.F20 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mp2_grad/
H A Dmp2_energy.F66 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/mp2_grad/
H A Dmp2_energy.F66 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_mat_power.F30 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A Dwfn1_mat_power.F30 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/moints/
H A Dmoints_full.F64 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))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/moints/
H A Dmoints_full.F70 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))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Drohf_canon.F132 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Drohf_canon.F140 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))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/uccsdt/
H A Duccsdt.F68 $ 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))
H A Dmoints_shpair.F263 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/uccsdt/
H A Duccsdt.F68 $ 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))
H A Dmoints_shpair.F263 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))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/mepgs/
H A Dmepgs_drv.F382 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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