/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 44 call ga_get(g_a,anlo,anhi,l,l,dbl_mb(k_t2),adim) 45 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim) 58 if (.not.ma_push_get(mt_dbl,bdim,'Temp',l_t2,k_t2)) 61 call ga_get(g_b,bnlo,bnhi,l,l,dbl_mb(k_t2),bdim) 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 114 if (.not.ma_push_get(mt_dbl,bdim*m,'Temp2',l_t2,k_t2)) 117 call ga_get(g_b,bnlo,bnhi,l,l+m-1,dbl_mb(k_t2),bdim) 118 call tga_add_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim,m) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
H A D | tce_guess_t2.F | 28 integer l_t2,k_t2 63 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 67 call get_hash_block(d_mo2e,dbl_mb(k_t2),size, 71 call get_hash_block_i(d_mo2e,dbl_mb(k_t2),size, 82 dbl_mb(k_t2+i-1) = dbl_mb(k_t2+i-1) 92 1 call ma_print_compact(dbl_mb(k_t2),size,1,'t2') 93 call put_hash_block(d_t2,dbl_mb(k_t2),size, 140 integer l_t2,k_t2 166 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 175 dbl_mb(k_t2+i-1) = 0.0d0 [all …]
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H A D | tce_mbpt2.F | 23 integer l_t2,k_t2 91 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 93 call get_hash_block(d_t2,dbl_mb(k_t2),size, 96 mbpt2 = ddot(size,dbl_mb(k_t2),1,dbl_mb(k_v2),1)
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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 44 call ga_get(g_a,anlo,anhi,l,l,dbl_mb(k_t2),adim) 45 call tga_ddot_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim) 58 if (.not.ma_push_get(mt_dbl,bdim,'Temp',l_t2,k_t2)) 61 call ga_get(g_b,bnlo,bnhi,l,l,dbl_mb(k_t2),bdim) 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 114 if (.not.ma_push_get(mt_dbl,bdim*m,'Temp2',l_t2,k_t2)) 117 call ga_get(g_b,bnlo,bnhi,l,l+m-1,dbl_mb(k_t2),bdim) 118 call tga_add_oper(x,dbl_mb(k_t1),dbl_mb(k_t2),adim,m) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
H A D | tce_guess_t2.F | 28 integer l_t2,k_t2 63 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 67 call get_hash_block(d_mo2e,dbl_mb(k_t2),size, 71 call get_hash_block_i(d_mo2e,dbl_mb(k_t2),size, 82 dbl_mb(k_t2+i-1) = dbl_mb(k_t2+i-1) 92 1 call ma_print_compact(dbl_mb(k_t2),size,1,'t2') 93 call put_hash_block(d_t2,dbl_mb(k_t2),size, 140 integer l_t2,k_t2 166 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 175 dbl_mb(k_t2+i-1) = 0.0d0 [all …]
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H A D | tce_mbpt2.F | 23 integer l_t2,k_t2 89 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 91 call get_hash_block(d_t2,dbl_mb(k_t2),size, 94 mbpt2 = ddot(size,dbl_mb(k_t2),1,dbl_mb(k_v2),1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/ |
H A D | wfn1_nxt_dot.F | 31 integer l_t2, k_t2 !< Memory handle for temporary matrix local 43 if (.not.ma_push_get(MT_DBL,nbf*nbf,"T2",l_t2,k_t2)) 50 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),nbf) 53 result = result + ddot(nbf*nbf,dbl_mb(k_t1),1,dbl_mb(k_t2),1) 58 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),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 | 71 integer l_t2, k_t2 !< Scratch matrix 125 if (.not.ma_push_get(MT_DBL,nbf*nbf,'T2',l_t2,k_t2)) 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 | 67 integer l_t2, k_t2 !< 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 | 31 integer l_t2, k_t2 !< Memory handle for temporary matrix 43 if (.not.ma_push_get(MT_DBL,nbf*nbf,"T2",l_t2,k_t2)) 50 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),nbf) 53 result = result + ddot(nbf*nbf,dbl_mb(k_t1),1,dbl_mb(k_t2),1) 58 & dbl_mb(k_t1),nbf,0.0d0,dbl_mb(k_t2),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 | 71 integer l_t2, k_t2 !< Scratch matrix 125 if (.not.ma_push_get(MT_DBL,nbf*nbf,'T2',l_t2,k_t2)) 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 | 67 integer l_t2, k_t2 !< Scratch matrix
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/diis/ |
H A D | t2_2_y2.F | 27 integer l_t2,k_t2 70 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 75 dbl_mb(k_t2+i-1)=0.0d0 82 call get_hash_block(d_t2,dbl_mb(k_t2),size, 92 dbl_mb(k_y2+ipos-1)=dbl_mb(k_t2+i-1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/diis/ |
H A D | t2_2_y2.F | 27 integer l_t2,k_t2 70 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 75 dbl_mb(k_t2+i-1)=0.0d0 82 call get_hash_block(d_t2,dbl_mb(k_t2),size, 92 dbl_mb(k_y2+ipos-1)=dbl_mb(k_t2+i-1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/uccsdt/ |
H A D | draftt2s.F | 9 & max_lenia, symkc, lenkc, l_t2, k_t2, symia, 51 if(.not.ma_push_get(mt_dbl,max_lenia,'t2',l_t2,k_t2)) 93 call ga_get(g_t2,1,lenia,kc,kc,dbl_mb(k_t2),1) 146 ma = k_t2 + ov_off(a,symia,spini,spina) 171 mb = k_t2 + ov_off(b,symib,spini,spinb) 195 if(.not.ma_push_get(mt_dbl,max_lenke,'t2',l_t2,k_t2)) 225 call ga_get(g_t2,1,lenke,ia,ia,dbl_mb(k_t2),1) 278 mc = k_t2 + ov_off(c,symmc,spinm,spinc) 370 mc = k_t2 + ov_off(c,symmc,spinm,spinc) 397 if(.not.ma_push_get(mt_dbl,max_lenje,'t2',l_t2,k_t2)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/uccsdt/ |
H A D | draftt2s.F | 9 & max_lenia, symkc, lenkc, l_t2, k_t2, symia, 51 if(.not.ma_push_get(mt_dbl,max_lenia,'t2',l_t2,k_t2)) 93 call ga_get(g_t2,1,lenia,kc,kc,dbl_mb(k_t2),1) 146 ma = k_t2 + ov_off(a,symia,spini,spina) 171 mb = k_t2 + ov_off(b,symib,spini,spinb) 195 if(.not.ma_push_get(mt_dbl,max_lenke,'t2',l_t2,k_t2)) 225 call ga_get(g_t2,1,lenke,ia,ia,dbl_mb(k_t2),1) 278 mc = k_t2 + ov_off(c,symmc,spinm,spinc) 370 mc = k_t2 + ov_off(c,symmc,spinm,spinc) 397 if(.not.ma_push_get(mt_dbl,max_lenje,'t2',l_t2,k_t2)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/mrcc/ |
H A D | tce_jacobi_sub_t2.F | 26 integer l_t2,k_t2 84 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 86 call get_hash_block(d_t2,dbl_mb(k_t2),size, 111 1 denom,dbl_mb(k_t2+i-1),dbl_mb(k_r2+i-1) 141 1 -mrccshift*dbl_mb(k_t2+i-1)) 150 1 -mrccshift*dbl_mb(k_t2+i-1))
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H A D | tce_mrcc_jacobi_t2.F | 26 integer l_t2,k_t2 90 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 92 call get_hash_block(d_t2,dbl_mb(k_t2),size, 121 cit = dbl_mb(k_r2+i-1)-(mrccshift*dbl_mb(k_t2+i-1))
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H A D | tce_mrcc_c1.F | 26 integer l_t2,k_t2 local
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/mrcc/ |
H A D | tce_jacobi_sub_t2.F | 26 integer l_t2,k_t2 84 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 86 call get_hash_block(d_t2,dbl_mb(k_t2),size, 111 1 denom,dbl_mb(k_t2+i-1),dbl_mb(k_r2+i-1) 141 1 -mrccshift*dbl_mb(k_t2+i-1)) 150 1 -mrccshift*dbl_mb(k_t2+i-1))
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H A D | tce_mrcc_jacobi_t2.F | 26 integer l_t2,k_t2 90 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 92 call get_hash_block(d_t2,dbl_mb(k_t2),size, 121 cit = dbl_mb(k_r2+i-1)-(mrccshift*dbl_mb(k_t2+i-1))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsd_t/ |
H A D | lr_ccsd_t.F | 528 integer l_t2,k_t2 551 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 554 call get_hash_block(d_t2,dbl_mb(k_t2),size, 572 4 +dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1) 577 4 dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1) 591 call get_hash_block(d_t2,dbl_mb(k_t2),size, 609 4 +dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1) 614 4 dbl_mb(k_t2+i-1)*dbl_mb(k_t2+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 | 528 integer l_t2,k_t2 551 if (.not.ma_push_get(mt_dbl,size,'t2',l_t2,k_t2)) 554 call get_hash_block(d_t2,dbl_mb(k_t2),size, 572 4 +dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1) 577 4 dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1) 591 call get_hash_block(d_t2,dbl_mb(k_t2),size, 609 4 +dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1) 614 4 dbl_mb(k_t2+i-1)*dbl_mb(k_t2+i-1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/lrh/ |
H A D | tce_loc_j2.F | 39 integer l_t2,k_t2 126 if (.not.ma_push_get(mt_dbl,tsize,'t2',l_t2,k_t2)) 128 call get_hash_block(d_t2,dbl_mb(k_t2),tsize, 154 1 dbl_mb(k_t2+ii-1)*dbl_mb(k_t2+ii-1) 161 1 dbl_mb(k_t2+ii-1)*dbl_mb(k_t2+ii-1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/lrh/ |
H A D | tce_loc_j2.F | 39 integer l_t2,k_t2 126 if (.not.ma_push_get(mt_dbl,tsize,'t2',l_t2,k_t2)) 128 call get_hash_block(d_t2,dbl_mb(k_t2),tsize, 154 1 dbl_mb(k_t2+ii-1)*dbl_mb(k_t2+ii-1) 161 1 dbl_mb(k_t2+ii-1)*dbl_mb(k_t2+ii-1)
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