/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/ |
H A D | wfn1_nxt_dot.F | 30 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)
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H A D | wfn1_nxt2_energy_gradient.F | 70 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),
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H A D | wfn1_nxt2_hf_fock.F | 66 integer l_t1, k_t1 !< Scratch matrix
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/ |
H A D | wfn1_nxt_dot.F | 30 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)
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H A D | wfn1_nxt2_energy_gradient.F | 70 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),
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H A D | wfn1_nxt2_hf_fock.F | 66 integer l_t1, k_t1 !< Scratch matrix
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft/ |
H A D | tddft_patch.F | 23 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft/ |
H A D | tddft_patch.F | 23 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/mrcc/ |
H A D | tce_jacobi_sub_t1.F | 23 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))
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H A D | tce_mrcc_jacobi_t1.F | 23 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))
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H A D | tce_mrcc_print.F | 71 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/mrcc/ |
H A D | tce_jacobi_sub_t1.F | 23 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))
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H A D | tce_mrcc_jacobi_t1.F | 23 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))
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H A D | tce_mrcc_print.F | 71 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)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
H A D | tce_guess_t1.F | 21 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,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
H A D | tce_guess_t1.F | 21 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,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/ |
H A D | aoccsd2.F | 40 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/lrh/ |
H A D | tce_loc_j1.F | 30 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/lrh/ |
H A D | tce_loc_j1.F | 30 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)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/ |
H A D | aoccsd2.F | 41 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mcscf/ |
H A D | mcscf_b.F | 344 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) )
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/mcscf/ |
H A D | mcscf_b.F | 344 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) )
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsd_t/ |
H A D | lr_ccsd_t.F | 443 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ccsd_t/ |
H A D | lr_ccsd_t.F | 443 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
H A D | rjhtest.F | 28 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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