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Searched refs:k_t1 (Results 1 – 25 of 58) sorted by relevance

123

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt_dot.F30 integer l_t1, k_t1 !< Memory handle for temporary matrix local
40 if (.not.ma_push_get(MT_DBL,nbf*nbf,"T1",l_t1,k_t1))
48 & state2(wfn1_nxt_aocc()),nbf,0.0d0,dbl_mb(k_t1),nbf)
50 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),nbf)
52 & state1(wfn1_nxt_aocc()),nbf,0.0d0,dbl_mb(k_t1),nbf)
53 result = result + ddot(nbf*nbf,dbl_mb(k_t1),1,dbl_mb(k_t2),1)
56 & state2(wfn1_nxt_bocc()),nbf,0.0d0,dbl_mb(k_t1),nbf)
58 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),nbf)
60 & state1(wfn1_nxt_bocc()),nbf,0.0d0,dbl_mb(k_t1),nbf)
61 result = result + ddot(nbf*nbf,dbl_mb(k_t1),1,dbl_mb(k_t2),1)
H A Dwfn1_nxt2_energy_gradient.F70 integer l_t1, k_t1 !< Scratch matrix
122 if (.not.ma_push_get(MT_DBL,nbf*nbf,'T1',l_t1,k_t1))
198 & dbl_mb(k_ta),dbl_mb(k_tb),dbl_mb(k_t1),dbl_mb(k_t2))
208 & dbl_mb(k_ta),dbl_mb(k_tb),dbl_mb(k_t1),dbl_mb(k_t2),
H A Dwfn1_nxt2_hf_fock.F66 integer l_t1, k_t1 !< Scratch matrix
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A Dwfn1_nxt_dot.F30 integer l_t1, k_t1 !< Memory handle for temporary matrix
40 if (.not.ma_push_get(MT_DBL,nbf*nbf,"T1",l_t1,k_t1))
48 & state2(wfn1_nxt_aocc()),nbf,0.0d0,dbl_mb(k_t1),nbf)
50 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),nbf)
52 & state1(wfn1_nxt_aocc()),nbf,0.0d0,dbl_mb(k_t1),nbf)
53 result = result + ddot(nbf*nbf,dbl_mb(k_t1),1,dbl_mb(k_t2),1)
56 & state2(wfn1_nxt_bocc()),nbf,0.0d0,dbl_mb(k_t1),nbf)
58 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),nbf)
60 & state1(wfn1_nxt_bocc()),nbf,0.0d0,dbl_mb(k_t1),nbf)
61 result = result + ddot(nbf*nbf,dbl_mb(k_t1),1,dbl_mb(k_t2),1)
H A Dwfn1_nxt2_energy_gradient.F70 integer l_t1, k_t1 !< Scratch matrix
122 if (.not.ma_push_get(MT_DBL,nbf*nbf,'T1',l_t1,k_t1))
198 & dbl_mb(k_ta),dbl_mb(k_tb),dbl_mb(k_t1),dbl_mb(k_t2))
208 & dbl_mb(k_ta),dbl_mb(k_tb),dbl_mb(k_t1),dbl_mb(k_t2),
H A Dwfn1_nxt2_hf_fock.F66 integer l_t1, k_t1 !< Scratch matrix
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft/
H A Dtddft_patch.F23 integer m,oa,ob,alen, k_t1, l_t1, k_t2, l_t2
36 if (.not.ma_push_get(mt_dbl,adim,'Temp1',l_t1,k_t1))
39 call ga_get(g_a,anlo,anhi,k,k,dbl_mb(k_t1),adim)
40 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t1),adim)
45 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim)
56 if (.not.ma_push_get(mt_dbl,adim,'Temp',l_t1,k_t1))
60 call ga_get(g_a,anlo,anhi,k,k,dbl_mb(k_t1),adim)
62 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim)
101 integer n,chi,oa,ob,alen, k_t1, l_t1, k_t2, l_t2
116 call ga_get(g_a,anlo,anhi,k,k+m-1,dbl_mb(k_t1),adim)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft/
H A Dtddft_patch.F23 integer m,oa,ob,alen, k_t1, l_t1, k_t2, l_t2
36 if (.not.ma_push_get(mt_dbl,adim,'Temp1',l_t1,k_t1))
39 call ga_get(g_a,anlo,anhi,k,k,dbl_mb(k_t1),adim)
40 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t1),adim)
45 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim)
56 if (.not.ma_push_get(mt_dbl,adim,'Temp',l_t1,k_t1))
60 call ga_get(g_a,anlo,anhi,k,k,dbl_mb(k_t1),adim)
62 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim)
101 integer n,chi,oa,ob,alen, k_t1, l_t1, k_t2, l_t2
116 call ga_get(g_a,anlo,anhi,k,k+m-1,dbl_mb(k_t1),adim)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/mrcc/
H A Dtce_jacobi_sub_t1.F23 integer l_t1,k_t1
74 if (.not.ma_push_get(mt_dbl,size,'t1',l_t1,k_t1))
76 call get_hash_block(d_t1,dbl_mb(k_t1),size,
120 1 -mrccshift*dbl_mb(k_t1+i-1))
127 1 -mrccshift*dbl_mb(k_t1+i-1))
H A Dtce_mrcc_jacobi_t1.F23 integer l_t1,k_t1 local
79 if (.not.ma_push_get(mt_dbl,size,'t1',l_t1,k_t1))
81 call get_hash_block(d_t1,dbl_mb(k_t1),size,
101 cit = dbl_mb(k_r1+i-1)-(mrccshift*dbl_mb(k_t1+i-1))
H A Dtce_mrcc_print.F71 integer l_t1,k_t1 local
103 if (.not.ma_push_get(mt_dbl,size,'t1',l_t1,k_t1))
105 call get_hash_block(d_t1,dbl_mb(k_t1),size,
139 if(nodezero .and. (abs(dbl_mb(k_t1+counter-1)) .gt. 0.1d0)) then
144 +dbl_mb(k_t1+counter-1)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/mrcc/
H A Dtce_jacobi_sub_t1.F23 integer l_t1,k_t1
74 if (.not.ma_push_get(mt_dbl,size,'t1',l_t1,k_t1))
76 call get_hash_block(d_t1,dbl_mb(k_t1),size,
120 1 -mrccshift*dbl_mb(k_t1+i-1))
127 1 -mrccshift*dbl_mb(k_t1+i-1))
H A Dtce_mrcc_jacobi_t1.F23 integer l_t1,k_t1 local
79 if (.not.ma_push_get(mt_dbl,size,'t1',l_t1,k_t1))
81 call get_hash_block(d_t1,dbl_mb(k_t1),size,
101 cit = dbl_mb(k_r1+i-1)-(mrccshift*dbl_mb(k_t1+i-1))
H A Dtce_mrcc_print.F71 integer l_t1,k_t1 local
103 if (.not.ma_push_get(mt_dbl,size,'t1',l_t1,k_t1))
105 call get_hash_block(d_t1,dbl_mb(k_t1),size,
139 if(nodezero .and. (abs(dbl_mb(k_t1+counter-1)) .gt. 0.1d0)) then
144 +dbl_mb(k_t1+counter-1)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_guess_t1.F21 integer l_t1,k_t1
52 if (.not.ma_push_get(mt_dbl,size,'kar1',l_t1,k_t1))
54 call get_hash_block(d_t1,dbl_mb(k_t1),size,
60 dbl_mb(k_t1+i-1) = dbl_mb(k_t1+i-1)
65 call put_hash_block(d_t1,dbl_mb(k_t1),size,
111 integer l_t1,k_t1
137 if (.not.ma_push_get(mt_dbl,size,'t1',l_t1,k_t1))
140 dbl_mb(k_t1+i-1) = 0.0d0
142 call put_hash_block(d_t1,dbl_mb(k_t1),size,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dtce_guess_t1.F21 integer l_t1,k_t1
52 if (.not.ma_push_get(mt_dbl,size,'kar1',l_t1,k_t1))
54 call get_hash_block(d_t1,dbl_mb(k_t1),size,
60 dbl_mb(k_t1+i-1) = dbl_mb(k_t1+i-1)
65 call put_hash_block(d_t1,dbl_mb(k_t1),size,
111 integer l_t1,k_t1
137 if (.not.ma_push_get(mt_dbl,size,'t1',l_t1,k_t1))
140 dbl_mb(k_t1+i-1) = 0.0d0
142 call put_hash_block(d_t1,dbl_mb(k_t1),size,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/
H A Daoccsd2.F40 integer k_t1,k_ht1,k_scra,k_scrb,
334 & dbl_mb(k_t1),dbl_mb(k_ht1),
359 $ dbl_mb(k_t1),lnov)
363 & dbl_mb(k_t1),lnov)
365 call ga_brdcst(65537, dbl_mb(k_t1),
419 write(6,139)(dbl_mb(k_t1-1+i),i=1,lnov)
938 call ccsd_trpdrv_omp(dbl_mb(k_t1),
983 call ccsd_trpdrv_nb(dbl_mb(k_t1),
1007 call ccsd_trpdrv_offload(dbl_mb(k_t1),
1032 call ccsd_trpdrv_bgp2(dbl_mb(k_t1),
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/lrh/
H A Dtce_loc_j1.F30 integer l_t1,k_t1
76 if (.not.ma_push_get(mt_dbl,tsize,'t1',l_t1,k_t1))
78 call get_hash_block(d_t1,dbl_mb(k_t1),tsize,
88 1 dbl_mb(k_t1+ii-1)*dbl_mb(k_t1+ii-1)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/lrh/
H A Dtce_loc_j1.F30 integer l_t1,k_t1
76 if (.not.ma_push_get(mt_dbl,tsize,'t1',l_t1,k_t1))
78 call get_hash_block(d_t1,dbl_mb(k_t1),tsize,
88 1 dbl_mb(k_t1+ii-1)*dbl_mb(k_t1+ii-1)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/
H A Daoccsd2.F41 integer k_t1,k_ht1,k_scra,k_scrb,
347 & dbl_mb(k_t1),dbl_mb(k_ht1),
382 $ dbl_mb(k_t1),lnov)
386 & dbl_mb(k_t1),lnov)
388 call ga_brdcst(65537, dbl_mb(k_t1),
442 write(6,139)(dbl_mb(k_t1-1+i),i=1,lnov)
968 call ccsd_trpdrv_omp(dbl_mb(k_t1),
1028 call ccsd_trpdrv_nb(dbl_mb(k_t1),
1052 call ccsd_trpdrv_offload(dbl_mb(k_t1),
1077 call ccsd_trpdrv_bgp2(dbl_mb(k_t1),
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mcscf/
H A Dmcscf_b.F344 integer l_b, k_b, l_t1, k_t1, l_u, k_u, k_xj, ld
352 if (.not.ma_push_get(MT_DBL,(nbf*nbf),'a tmp',l_t1,k_t1))
367 $ nbf, dbl_mb(k_u), nbf, 0.d0, dbl_mb(k_t1), nbf )
369 $ dbl_mb(k_t1), dbl_mb(k_b) )
469 integer l_b, k_b, l_t1, k_t1, l_t, k_t, k_xj, ld
477 if (.not.ma_push_get(MT_DBL,(nbf*nbf),'a tmp',l_t1,k_t1))
493 $ dbl_mb(k_t1), nbf )
495 $ dbl_mb(k_t1), dbl_mb(k_b) )
499 $ dbl_mb(k_t1), nbf )
501 $ dbl_mb(k_t1), dbl_mb(k_b) )
/dports/science/nwchem-data/nwchem-7.0.2-release/src/mcscf/
H A Dmcscf_b.F344 integer l_b, k_b, l_t1, k_t1, l_u, k_u, k_xj, ld
352 if (.not.ma_push_get(MT_DBL,(nbf*nbf),'a tmp',l_t1,k_t1))
367 $ nbf, dbl_mb(k_u), nbf, 0.d0, dbl_mb(k_t1), nbf )
369 $ dbl_mb(k_t1), dbl_mb(k_b) )
469 integer l_b, k_b, l_t1, k_t1, l_t, k_t, k_xj, ld
477 if (.not.ma_push_get(MT_DBL,(nbf*nbf),'a tmp',l_t1,k_t1))
493 $ dbl_mb(k_t1), nbf )
495 $ dbl_mb(k_t1), dbl_mb(k_b) )
499 $ dbl_mb(k_t1), nbf )
501 $ dbl_mb(k_t1), dbl_mb(k_b) )
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsd_t/
H A Dlr_ccsd_t.F443 integer l_t1,k_t1
459 if (.not.ma_push_get(mt_dbl,size,'t1',l_t1,k_t1))
462 call get_hash_block(d_t1,dbl_mb(k_t1),size,
470 1 dbl_mb(k_t1+i-1)*dbl_mb(k_t1+i-1)
479 call get_hash_block(d_t1,dbl_mb(k_t1),size,
487 1 dbl_mb(k_t1+i-1)*dbl_mb(k_t1+i-1)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ccsd_t/
H A Dlr_ccsd_t.F443 integer l_t1,k_t1
459 if (.not.ma_push_get(mt_dbl,size,'t1',l_t1,k_t1))
462 call get_hash_block(d_t1,dbl_mb(k_t1),size,
470 1 dbl_mb(k_t1+i-1)*dbl_mb(k_t1+i-1)
479 call get_hash_block(d_t1,dbl_mb(k_t1),size,
487 1 dbl_mb(k_t1+i-1)*dbl_mb(k_t1+i-1)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/
H A Drjhtest.F28 integer l_t2, k_t2, l_t1, k_t1
179 $ l_t1, k_t1))
182 call dfill(nvirt*nocc, 0.0d0, dbl_mb(k_t1), 1)
184 $ dbl_mb(k_t1), dbl_mb(k_t2), 0)
194 $ dbl_mb(k_t1), dbl_mb(k_t2),
197 $ dbl_mb(k_t1), dbl_mb(k_t2),
201 $ dbl_mb(k_t1), dbl_mb(k_t2),
205 call rjh_t1_t2_print(nocc,nvirt,nso,dbl_mb(k_t1),dbl_mb(k_t2))

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