/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/mrcc/ |
H A D | tce_jacobi_sub_t1.F | 22 integer l_r1,k_r1 89 1 (abs(dbl_mb(k_r1+i-1)/denom).gt.1.0d0)) 92 1 dbl_mb(k_r1+i-1) 104 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1)) 109 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1)) 119 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1) 126 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1) 149 if(abs(dbl_mb(k_r1+i-1)).gt. 0.1d0) then 150 if(dbl_mb(k_r1+i-1).lt.0.0d0) then 151 dbl_mb(k_r1+i-1)=-0.01d0 [all …]
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H A D | tce_mrcc_jacobi_t1.F | 22 integer l_r1,k_r1 local 76 call get_hash_block(d_r1,dbl_mb(k_r1),size, 101 cit = dbl_mb(k_r1+i-1)-(mrccshift*dbl_mb(k_t1+i-1)) 103 cit = dbl_mb(k_r1+i-1) 134 dbl_mb(k_r1+i-1) = cit/(d1+d2+shift+mrccshift) 146 if(abs(dbl_mb(k_r1+i-1)).gt. 0.1d0) then 147 if(dbl_mb(k_r1+i-1).lt.0.0d0) then 148 dbl_mb(k_r1+i-1)=-0.01d0 150 dbl_mb(k_r1+i-1)=0.01d0 161 call add_hash_block(d_t1,dbl_mb(k_r1),size, [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/mrcc/ |
H A D | tce_jacobi_sub_t1.F | 22 integer l_r1,k_r1 89 1 (abs(dbl_mb(k_r1+i-1)/denom).gt.1.0d0)) 92 1 dbl_mb(k_r1+i-1) 104 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1)) 109 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1)) 119 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1) 126 dbl_mb(k_r1+i-1) = (dbl_mb(k_r1+i-1) 149 if(abs(dbl_mb(k_r1+i-1)).gt. 0.1d0) then 150 if(dbl_mb(k_r1+i-1).lt.0.0d0) then 151 dbl_mb(k_r1+i-1)=-0.01d0 [all …]
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H A D | tce_mrcc_jacobi_t1.F | 22 integer l_r1,k_r1 local 76 call get_hash_block(d_r1,dbl_mb(k_r1),size, 101 cit = dbl_mb(k_r1+i-1)-(mrccshift*dbl_mb(k_t1+i-1)) 103 cit = dbl_mb(k_r1+i-1) 134 dbl_mb(k_r1+i-1) = cit/(d1+d2+shift+mrccshift) 146 if(abs(dbl_mb(k_r1+i-1)).gt. 0.1d0) then 147 if(dbl_mb(k_r1+i-1).lt.0.0d0) then 148 dbl_mb(k_r1+i-1)=-0.01d0 150 dbl_mb(k_r1+i-1)=0.01d0 161 call add_hash_block(d_t1,dbl_mb(k_r1),size, [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/lrh/ |
H A D | tce_loc_j1.F | 21 integer l_r1,k_r1 60 call get_hash_block(d_r1,dbl_mb(k_r1),size, 87 dbl_mb(k_r1+i-1)=dbl_mb(k_r1+i-1)+ 102 call put_hash_block(d_r1,dbl_mb(k_r1),size, 146 integer l_r1,k_r1 173 call get_hash_block(d_r1,dbl_mb(k_r1),size, 179 dbl_mb(k_r1+i-1) = 1.0d0 222 integer l_r1,k_r1 255 dbl_mb(k_r1+i-1) = 1.0d0/dbl_mb(k_r1+i-1) 301 integer l_r1,k_r1 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/lrh/ |
H A D | tce_loc_j1.F | 21 integer l_r1,k_r1 60 call get_hash_block(d_r1,dbl_mb(k_r1),size, 87 dbl_mb(k_r1+i-1)=dbl_mb(k_r1+i-1)+ 102 call put_hash_block(d_r1,dbl_mb(k_r1),size, 146 integer l_r1,k_r1 173 call get_hash_block(d_r1,dbl_mb(k_r1),size, 179 dbl_mb(k_r1+i-1) = 1.0d0 222 integer l_r1,k_r1 255 dbl_mb(k_r1+i-1) = 1.0d0/dbl_mb(k_r1+i-1) 301 integer l_r1,k_r1 [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/diis/ |
H A D | tce_jacobi_t1.F | 22 integer l_r1,k_r1 59 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 61 call get_hash_block(d_r1,dbl_mb(k_r1),size, 67 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) 73 call add_hash_block(d_t1,dbl_mb(k_r1),size, 80 call get_hash_block(d_t1,dbl_mb(k_r1),size, 82 call ma_print_compact(dbl_mb(k_r1),size,1,'t1') 123 integer l_r1,k_r1 156 call get_hash_block(d_r1,dbl_mb(k_r1),size, 162 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) [all …]
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H A D | tce_jacobi_y1.F | 22 integer l_r1,k_r1 47 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 50 call get_hash_block(d_r1,dbl_mb(k_r1),size, 56 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) 61 call put_hash_block(d_r1,dbl_mb(k_r1),size,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/diis/ |
H A D | tce_jacobi_t1.F | 22 integer l_r1,k_r1 59 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 61 call get_hash_block(d_r1,dbl_mb(k_r1),size, 67 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) 73 call add_hash_block(d_t1,dbl_mb(k_r1),size, 80 call get_hash_block(d_t1,dbl_mb(k_r1),size, 82 call ma_print_compact(dbl_mb(k_r1),size,1,'t1') 123 integer l_r1,k_r1 156 call get_hash_block(d_r1,dbl_mb(k_r1),size, 162 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
H A D | tce_print_x1.F | 23 integer l_r1,k_r1 106 integer l_r1,k_r1 142 3 dbl_mb(k_r1+i-1) 186 integer l_r1,k_r1 230 3 dbl_mb(k_r1+i-1) 235 3 dbl_mb(k_r1+i-1) 242 5 dbl_mb(k_r1+i-1) 291 integer l_r1,k_r1 495 integer l_r1,k_r1 534 xnorm1=xnorm1+dbl_mb(k_r1+i-1)*dbl_mb(k_r1+i-1) [all …]
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H A D | tce_residual_t1.F | 19 integer l_r1,k_r1 67 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 69 call get_hash_block(d_r1,dbl_mb(k_r1),size, 73 2 (dbl_mb(k_r1),size,1,'t1 residual') 74 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1) 124 integer l_r1,k_r1 173 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1)) 175 call get_hash_block(d_r1,dbl_mb(k_r1),size, 179 2 (dbl_mb(k_r1),size,1,'tr1 residual') 180 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
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H A D | tce_diagnose_t1.F | 15 integer l_r1,k_r1 local 54 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 56 call get_hash_block(d_r1,dbl_mb(k_r1),size, 60 2 (dbl_mb(k_r1),size,1,'t1 residual') 61 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
H A D | tce_print_x1.F | 23 integer l_r1,k_r1 106 integer l_r1,k_r1 142 3 dbl_mb(k_r1+i-1) 186 integer l_r1,k_r1 230 3 dbl_mb(k_r1+i-1) 235 3 dbl_mb(k_r1+i-1) 242 5 dbl_mb(k_r1+i-1) 291 integer l_r1,k_r1 495 integer l_r1,k_r1 534 xnorm1=xnorm1+dbl_mb(k_r1+i-1)*dbl_mb(k_r1+i-1) [all …]
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H A D | tce_residual_t1.F | 19 integer l_r1,k_r1 65 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 67 call get_hash_block(d_r1,dbl_mb(k_r1),size, 71 2 (dbl_mb(k_r1),size,1,'t1 residual') 72 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1) 122 integer l_r1,k_r1 169 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1)) 171 call get_hash_block(d_r1,dbl_mb(k_r1),size, 175 2 (dbl_mb(k_r1),size,1,'tr1 residual') 176 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
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H A D | tce_diagnose_t1.F | 20 integer l_r1,k_r1 57 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 59 call get_hash_block(d_r1,dbl_mb(k_r1),size, 63 2 (dbl_mb(k_r1),size,1,'t1 residual') 64 residual = ddot(size,dbl_mb(k_r1),1,dbl_mb(k_r1),1)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/diis2/ |
H A D | tce_jacobi_tr1.F | 23 integer l_r1,k_r1 53 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1)) 55 call get_hash_block(d_r1,dbl_mb(k_r1),size, 61 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) 67 call add_hash_block(d_t1,dbl_mb(k_r1),size, 70 call get_hash_block(d_t1,dbl_mb(k_r1),size, 72 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/diis3/ |
H A D | tce_jacobi_ir1.F | 24 integer l_r1,k_r1 55 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1)) 57 call get_hash_block(d_r1,dbl_mb(k_r1),size, 67 dbl_mb(k_r1+i-1) = damping*dbl_mb(k_r1+i-1) 71 call add_hash_block(d_t1,dbl_mb(k_r1),size, 74 call get_hash_block(d_t1,dbl_mb(k_r1),size, 76 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
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H A D | tce_jacobi2_ir1.F | 24 integer l_r1,k_r1 55 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1)) 57 call get_hash_block(d_r1,dbl_mb(k_r1),size, 67 dbl_mb(k_r1+i-1) = damping*dbl_mb(k_r1+i-1) 71 call add_hash_block(d_t1,dbl_mb(k_r1),size, 74 call get_hash_block(d_t1,dbl_mb(k_r1),size, 76 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/diis3/ |
H A D | tce_jacobi2_ir1.F | 24 integer l_r1,k_r1 55 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1)) 57 call get_hash_block(d_r1,dbl_mb(k_r1),size, 67 dbl_mb(k_r1+i-1) = damping*dbl_mb(k_r1+i-1) 71 call add_hash_block(d_t1,dbl_mb(k_r1),size, 74 call get_hash_block(d_t1,dbl_mb(k_r1),size, 76 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
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H A D | tce_jacobi_ir1.F | 24 integer l_r1,k_r1 55 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1)) 57 call get_hash_block(d_r1,dbl_mb(k_r1),size, 67 dbl_mb(k_r1+i-1) = damping*dbl_mb(k_r1+i-1) 71 call add_hash_block(d_t1,dbl_mb(k_r1),size, 74 call get_hash_block(d_t1,dbl_mb(k_r1),size, 76 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/diis2/ |
H A D | tce_jacobi_tr1.F | 23 integer l_r1,k_r1 53 if (.not.ma_push_get(mt_dbl,size,'rr1',l_r1,k_r1)) 55 call get_hash_block(d_r1,dbl_mb(k_r1),size, 61 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) 67 call add_hash_block(d_t1,dbl_mb(k_r1),size, 70 call get_hash_block(d_t1,dbl_mb(k_r1),size, 72 call ma_print_compact(dbl_mb(k_r1),size,1,'tr1')
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/eaccsd/ |
H A D | tce_jacobi_eax1.F | 23 integer l_r1,k_r1 72 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 74 call get_hash_block(d_r1,dbl_mb(k_r1),size, 84 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) 98 call put_hash_block(d_r1,dbl_mb(k_r1),size,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ipccsd/ |
H A D | tce_jacobi_ipx1.F | 23 integer l_r1,k_r1 58 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 60 call get_hash_block(d_r1,dbl_mb(k_r1),size, 66 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) 73 call put_hash_block(d_r1,dbl_mb(k_r1),size,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ipccsd/ |
H A D | tce_jacobi_ipx1.F | 23 integer l_r1,k_r1 58 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 60 call get_hash_block(d_r1,dbl_mb(k_r1),size, 66 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) 73 call put_hash_block(d_r1,dbl_mb(k_r1),size,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/eaccsd/ |
H A D | tce_jacobi_eax1.F | 23 integer l_r1,k_r1 72 if (.not.ma_push_get(mt_dbl,size,'r1',l_r1,k_r1)) 74 call get_hash_block(d_r1,dbl_mb(k_r1),size, 84 dbl_mb(k_r1+i-1) = dbl_mb(k_r1+i-1) 98 call put_hash_block(d_r1,dbl_mb(k_r1),size,
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