/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/psi/ |
H A D | Stiefel.F | 42 integer nfft3d,neall,nbrill local 69 integer nfft3d,neall,nbrill local 95 integer nfft3d,neall,nbrill local 125 integer nfft3d,neall,nbrill local 155 integer nfft3d,neall,nbrill local 177 integer nfft3d,neall,nbrill local 200 integer nfft3d,neall,nbrill local 305 integer nfft3d,neall,nbrill local 336 integer nfft3d,neall,nbrill local 397 integer nfft3d,neall,nbrill local [all …]
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H A D | cpsi_printeigall.F | 15 integer ne(2),ne_excited(2),neall(2),isize 36 neall(1) = ne(1) + ne_excited(1) 37 neall(2) = ne(2) + ne_excited(2) 51 isize = neall(1)+neall(2) 64 do i=1,neall(1) 72 do i=1,neall(2) 78 dbl_mb(eigs(1)+neall(1)+i-1) = ee 82 > (dbl_mb(eigs(1)+i-1),i=1,neall(1)+neall(2)) 84 > (dbl_mb(eigs(1)+i-1),i=1,neall(1)+neall(2))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/psi/ |
H A D | Stiefel.F | 42 integer nfft3d,neall,nbrill local 69 integer nfft3d,neall,nbrill local 95 integer nfft3d,neall,nbrill local 125 integer nfft3d,neall,nbrill local 155 integer nfft3d,neall,nbrill local 177 integer nfft3d,neall,nbrill local 200 integer nfft3d,neall,nbrill local 305 integer nfft3d,neall,nbrill local 336 integer nfft3d,neall,nbrill local 397 integer nfft3d,neall,nbrill local [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/ |
H A D | kp_structure.F | 24 integer ne(2),ne_excited(2),neall(2) 54 neall(1) = ne(1) + ne_excited(1) 55 neall(2) = ne(2) + ne_excited(2) 56 NN=neall(1)-neall(2) 66 isize = neall(1)+neall(2) 145 do i=0,neall(2)-1 147 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1) 194 integer neall(2) local 208 vshift = Dneall_mne_size(0,neall) 210 do j=1,neall(ms) [all …]
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H A D | cgsd_noit_energy.F | 23 integer i,j,ms,neall,NN 149 neall = (psi_ne(1)+psi_ne(2)) 187 write(luout,1440) E(2),E(2)/neall 188 write(luout,1450) E(3),E(3)/neall 189 write(luout,1460) E(4),E(4)/neall 209 write(luout,1480) E(6),E(6)/neall 210 write(luout,1490) E(7),E(7)/neall 211 write(luout,1495) E(8),E(8)/neall 212 write(luout,1496) E(9),E(9)/neall 213 write(luout,1497) E(10),E(10)/neall [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/ |
H A D | kp_structure.F | 24 integer ne(2),ne_excited(2),neall(2) 54 neall(1) = ne(1) + ne_excited(1) 55 neall(2) = ne(2) + ne_excited(2) 56 NN=neall(1)-neall(2) 66 isize = neall(1)+neall(2) 145 do i=0,neall(2)-1 147 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1) 194 integer neall(2) local 208 vshift = Dneall_mne_size(0,neall) 210 do j=1,neall(ms) [all …]
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H A D | cgsd_noit_energy.F | 23 integer i,j,ms,neall,NN 144 neall = (psi_ne(1)+psi_ne(2)) 176 write(luout,1440) E(2),E(2)/neall 177 write(luout,1450) E(3),E(3)/neall 178 write(luout,1460) E(4),E(4)/neall 195 write(luout,1480) E(6),E(6)/neall 196 write(luout,1490) E(7),E(7)/neall 197 write(luout,1495) E(8),E(8)/neall 198 write(luout,1496) E(9),E(9)/neall 199 write(luout,1497) E(10),E(10)/neall [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
H A D | cpsi_data.F | 111 integer nbrill,neall,nsize 124 int_mb(neall_psi(1) +tag) = neall 194 integer nbrill,neall,nsize 389 integer indx,neall,nsize 414 integer indx,neall,nsize 482 integer nbrill,neall,nsize 497 neall = neall1 518 integer nbrill,neall,nsize 528 neall = neall1 548 integer nbrill,neall,nsize [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/ |
H A D | cpsi_data.F | 111 integer nbrill,neall,nsize 124 int_mb(neall_psi(1) +tag) = neall 194 integer nbrill,neall,nsize 389 integer indx,neall,nsize 414 integer indx,neall,nsize 482 integer nbrill,neall,nsize 497 neall = neall1 516 integer nbrill,neall,nsize 526 neall = neall1 546 integer nbrill,neall,nsize [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/structure/ |
H A D | band_fft_structure.F | 49 neall(1) = ne(1) + ne_excited(1) 50 neall(2) = ne(2) + ne_excited(2) 51 NN=neall(1)-neall(2) 65 isize = neall(1)+neall(2) 215 do i=1,(neall(1)+neall(2)) 230 do i=0,neall(1)-1 240 do i=0,neall(2)-1 242 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1) 293 integer nb,neall(2) local 313 do i=1,neall(ms) [all …]
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H A D | band_kp_structure.F | 49 neall(1) = ne(1) + ne_excited(1) 50 neall(2) = ne(2) + ne_excited(2) 51 NN=neall(1)-neall(2) 65 isize = neall(1)+neall(2) 215 do i=1,(neall(1)+neall(2)) 228 do i=0,neall(1)-1 238 do i=0,neall(2)-1 240 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1) 291 integer nb,neall(2) local 311 do i=1,neall(ms) [all …]
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H A D | band_interpolate_structure.F | 19 integer ne(2),ne_excited(2),neall(2) 45 neall(1) = ne(1) + ne_excited(1) 46 neall(2) = ne(2) + ne_excited(2) 47 NN=neall(1)-neall(2) 61 isize = neall(1)+neall(2) 253 do i=0,neall(1)-1 263 do i=0,neall(2)-1 265 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1) 345 neall(1) = ne(1) + ne_excited(1) 350 do i=1,neall(1) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/structure/ |
H A D | band_kp_structure.F | 49 neall(1) = ne(1) + ne_excited(1) 50 neall(2) = ne(2) + ne_excited(2) 51 NN=neall(1)-neall(2) 65 isize = neall(1)+neall(2) 215 do i=1,(neall(1)+neall(2)) 228 do i=0,neall(1)-1 238 do i=0,neall(2)-1 240 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1) 291 integer nb,neall(2) local 311 do i=1,neall(ms) [all …]
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H A D | band_interpolate_structure.F | 19 integer ne(2),ne_excited(2),neall(2) 45 neall(1) = ne(1) + ne_excited(1) 46 neall(2) = ne(2) + ne_excited(2) 47 NN=neall(1)-neall(2) 61 isize = neall(1)+neall(2) 286 do i=0,neall(1)-1 296 do i=0,neall(2)-1 298 e2 = dbl_mb(eigs(1)+neall(1)+neall(2)-i-1) 386 neall(1) = ne(1) + ne_excited(1) 391 do i=1,neall(1) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/Grsm_list/ |
H A D | pspw_lmbfgs3.F | 20 neall = psi_neq(1)+psi_neq(2) 21 nsize = neall*npack1 67 call Grsm_gg_copy(npack1,neall,g,s) 84 call Grsm_gg_trace(npack1,neall, 91 call Grsm_gg_trace(npack1,neall, 97 call Grsm_gg_daxpy(npack1,neall,-alpha(m),dbl_mb(yy(1)),s) 113 call Grsm_gg_trace(npack1,neall, 129 call Grsm_gg_trace(npack1,neall, 136 call Grsm_gg_daxpy(npack1,neall,sum,dbl_mb(ss(1)),s) 146 call Grsm_gg_trace(npack1,neall, [all …]
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H A D | pspw_lmbfgs2.F | 19 neall = psi_neq(1)+psi_neq(2) 20 nsize = neall*npack1 25 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g) 29 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g) 56 ngras = 2*npack1*neall 89 call Grsm_gg_trace(npack1,neall, 95 call Grsm_gg_trace(npack1,neall, 118 call Grsm_gg_trace(npack1,neall, 135 call Grsm_gg_trace(npack1,neall, 154 call Grsm_gg_trace(npack1,neall,
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H A D | pspw_lmbfgs.F | 19 neall = psi_neq(1)+psi_neq(2) 20 nsize = neall*npack1 29 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g) 33 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g) 63 ngras = 2*npack1*neall 97 call Grsm_gg_trace(npack1,neall, 109 call Grsm_gg_trace(npack1,neall, 132 call Grsm_gg_trace(npack1,neall, 149 call Grsm_gg_trace(npack1,neall, 168 call Grsm_gg_trace(npack1,neall,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/Grsm_list/ |
H A D | pspw_lmbfgs3.F | 20 neall = psi_neq(1)+psi_neq(2) 21 nsize = neall*npack1 67 call Grsm_gg_copy(npack1,neall,g,s) 84 call Grsm_gg_trace(npack1,neall, 91 call Grsm_gg_trace(npack1,neall, 97 call Grsm_gg_daxpy(npack1,neall,-alpha(m),dbl_mb(yy(1)),s) 113 call Grsm_gg_trace(npack1,neall, 129 call Grsm_gg_trace(npack1,neall, 136 call Grsm_gg_daxpy(npack1,neall,sum,dbl_mb(ss(1)),s) 146 call Grsm_gg_trace(npack1,neall, [all …]
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H A D | pspw_lmbfgs2.F | 19 neall = psi_neq(1)+psi_neq(2) 20 nsize = neall*npack1 25 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g) 29 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g) 56 ngras = 2*npack1*neall 89 call Grsm_gg_trace(npack1,neall, 95 call Grsm_gg_trace(npack1,neall, 118 call Grsm_gg_trace(npack1,neall, 135 call Grsm_gg_trace(npack1,neall, 154 call Grsm_gg_trace(npack1,neall,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cgsd/ |
H A D | paw_cgminimize.F | 54 integer i,neall,npack1,k local 102 neall = paw_psi_ne(1)+paw_psi_ne(2) 105 value = BA_alloc_get(mt_dcpl,npack1*neall, 108 > BA_alloc_get(mt_dcpl,npack1*neall, 111 > BA_alloc_get(mt_dcpl,npack1*neall, 122 call dcopy(2*neall*npack1,dcpl_mb(R1(1)),1,dcpl_mb(G1(1)),1) 126 call Grsm_gg_trace(npack1,neall, 130 call Grsm_gg_Copy(npack1,neall, 187 call Grsm_gg_trace(npack1,neall, 212 call Grsm_ggg_Sum2(npack1,neall, [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cgsd/ |
H A D | paw_cgminimize.F | 54 integer i,neall,npack1,k 102 neall = paw_psi_ne(1)+paw_psi_ne(2) 105 value = BA_alloc_get(mt_dcpl,npack1*neall, 108 > BA_alloc_get(mt_dcpl,npack1*neall, 111 > BA_alloc_get(mt_dcpl,npack1*neall, 122 call dcopy(2*neall*npack1,dcpl_mb(R1(1)),1,dcpl_mb(G1(1)),1) 126 call Grsm_gg_trace(npack1,neall, 130 call Grsm_gg_Copy(npack1,neall, 187 call Grsm_gg_trace(npack1,neall, 212 call Grsm_ggg_Sum2(npack1,neall, [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/minimizer/ |
H A D | c_cgsd_noit_energy.F | 25 integer rtdb,neall 99 neall = (cpsi_ne(1)+cpsi_ne(2)) 106 write(luout,1440) E(2),E(2)/neall 107 write(luout,1450) E(3),E(3)/neall 108 write(luout,1460) E(4),E(4)/neall 115 write(luout,1480) E(6),E(6)/neall 116 write(luout,1490) E(7),E(7)/neall 117 write(luout,1495) E(8),E(8)/neall 118 write(luout,1496) E(9),E(9)/neall 119 write(luout,1497) E(10),E(10)/neall [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/minimizer/ |
H A D | c_cgsd_noit_energy.F | 25 integer rtdb,neall 99 neall = (cpsi_ne(1)+cpsi_ne(2)) 106 write(luout,1440) E(2),E(2)/neall 107 write(luout,1450) E(3),E(3)/neall 108 write(luout,1460) E(4),E(4)/neall 115 write(luout,1480) E(6),E(6)/neall 116 write(luout,1490) E(7),E(7)/neall 117 write(luout,1495) E(8),E(8)/neall 118 write(luout,1496) E(9),E(9)/neall 119 write(luout,1497) E(10),E(10)/neall [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_Grsm_list/ |
H A D | paw_lmbfgs.F | 19 neall = paw_psi_ne(1)+paw_psi_ne(2) 20 nsize = neall*npack1 25 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g) 29 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g) 56 ngras = 2*npack1*neall 86 call Grsm_gg_trace(npack1,neall, 94 call Grsm_gg_trace(npack1,neall, 115 call Grsm_gg_trace(npack1,neall, 130 call Grsm_gg_trace(npack1,neall, 147 call Grsm_gg_trace(npack1,neall,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_Grsm_list/ |
H A D | paw_lmbfgs.F | 19 neall = paw_psi_ne(1)+paw_psi_ne(2) 20 nsize = neall*npack1 25 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g) 29 call Grsm_gg_dScale1(npack1,neall,(-1.0d0),g) 56 ngras = 2*npack1*neall 86 call Grsm_gg_trace(npack1,neall, 94 call Grsm_gg_trace(npack1,neall, 115 call Grsm_gg_trace(npack1,neall, 130 call Grsm_gg_trace(npack1,neall, 147 call Grsm_gg_trace(npack1,neall,
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