/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/ |
H A D | addons.py | 114 npair = norb*(norb+1)//2 120 return eri.reshape(norb,norb,npair) 127 elif eri.size == npair**2: # s4 129 return eri.reshape(npair,npair) 131 return lib.pack_tril(eri.reshape(npair,npair)) 139 elif eri.size == npair*(npair+1)//2: # 8-fold 151 elif eri.size == npair*norb**2 and eri.shape[0] == npair: # s2ij 169 elif eri.size == npair*norb**2 and eri.shape[-1] == npair: # s2kl 192 npair = norb*(norb+1)//2 196 eri1 = numpy.empty((npair,npair), dtype=eri.dtype) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | riscf_init.F | 146 odisk = riscf_use_disk ( ao_basis, npair, nbf, Nff ) 171 $ DRA_RW, 1, npair, g_three ) 199 status = ga_create( MT_DBL, npair, Nff, '3c-eri', npair, 0, 232 $ npair, odisk) 271 integer g_indx, npair, nsh, nsqhalf, ao_basis 284 npair = 0 299 npair = npair + int_mb(k_indx+j-1) 329 npair = isum - 1 332 call ga_brdcst (Msg_3c_index, npair, len, 0) 350 integer basis, npair, nbf, Nff [all …]
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H A D | riscf_list.F | 10 $ index, npair, odisk) 24 integer ao_basis, ri_basis, handle, npair, index, i 44 riscf_info(5,i) = npair 66 $ index, npair, odisk) 80 integer ao_basis, ri_basis, handle, index, npair, i 89 npair = riscf_info(5,i)
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H A D | riscf_fock.F | 33 integer Nff, nsh, lsq, lhalf, npair, n_t, nt, nocc, in, il, 72 $ npair, odisk) 86 n_t = riscf_nr_nu ( nbf, nsh, nocc, npair, ao_basis, dovecs, 174 status = ga_create(MT_DBL, npair, n_t,'3c-eri #1', 0, nbf, 179 status = ga_create(MT_DBL, npair, n_t,'3c-eri #2', 0, nbf, 188 $ 1, npair, 1, last_t, 189 $ g_three, 1, npair, 1, last_t, req(1) ) 222 $ g_three_io(iarray2), 1, npair, 1, num_t, 223 $ g_three, 1, npair, first_t, last_t, 361 integer nbf, nsh, nocc, npair, basis [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | riscf_init.F | 146 odisk = riscf_use_disk ( ao_basis, npair, nbf, Nff ) 171 $ DRA_RW, 1, npair, g_three ) 199 status = ga_create( MT_DBL, npair, Nff, '3c-eri', npair, 0, 232 $ npair, odisk) 271 integer g_indx, npair, nsh, nsqhalf, ao_basis 284 npair = 0 299 npair = npair + int_mb(k_indx+j-1) 329 npair = isum - 1 332 call ga_brdcst (Msg_3c_index, npair, len, 0) 350 integer basis, npair, nbf, Nff [all …]
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H A D | riscf_list.F | 10 $ index, npair, odisk) 24 integer ao_basis, ri_basis, handle, npair, index, i 44 riscf_info(5,i) = npair 66 $ index, npair, odisk) 80 integer ao_basis, ri_basis, handle, index, npair, i 89 npair = riscf_info(5,i)
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H A D | riscf_fock.F | 33 integer Nff, nsh, lsq, lhalf, npair, n_t, nt, nocc, in, il, 72 $ npair, odisk) 86 n_t = riscf_nr_nu ( nbf, nsh, nocc, npair, ao_basis, dovecs, 174 status = ga_create(MT_DBL, npair, n_t,'3c-eri #1', 0, nbf, 179 status = ga_create(MT_DBL, npair, n_t,'3c-eri #2', 0, nbf, 188 $ 1, npair, 1, last_t, 189 $ g_three, 1, npair, 1, last_t, req(1) ) 222 $ g_three_io(iarray2), 1, npair, 1, num_t, 223 $ g_three, 1, npair, first_t, last_t, 361 integer nbf, nsh, nocc, npair, basis [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/ |
H A D | pspw_qmmm_input.F | 167 if (.not.rtdb_get(rtdb,rtdb_name,mt_int,1,npair)) npair = 0 168 npair = npair + 1 186 npair = npair + 1 240 npair = npair + 1 259 npair = npair + 1 302 npair = npair + 1 319 npair = npair + 1 363 npair = npair + 1 382 npair = npair + 1 425 npair = npair + 1 [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/unittest/formats/ |
H A D | test_eim_potential_file_reader.cpp | 58 setfl.rcutphiA = new double[npair]; in SetUp() 59 setfl.rcutphiR = new double[npair]; in SetUp() 60 setfl.Eb = new double[npair]; in SetUp() 61 setfl.r0 = new double[npair]; in SetUp() 62 setfl.alpha = new double[npair]; in SetUp() 63 setfl.beta = new double[npair]; in SetUp() 64 setfl.rcutq = new double[npair]; in SetUp() 65 setfl.Asigma = new double[npair]; in SetUp() 66 setfl.rq = new double[npair]; in SetUp() 67 setfl.rcutsigma = new double[npair]; in SetUp() [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/ |
H A D | pspw_qmmm_input.F | 168 if (.not.rtdb_get(rtdb,rtdb_name,mt_int,1,npair)) npair = 0 169 npair = npair + 1 187 npair = npair + 1 241 npair = npair + 1 260 npair = npair + 1 303 npair = npair + 1 320 npair = npair + 1 364 npair = npair + 1 383 npair = npair + 1 426 npair = npair + 1 [all …]
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/dports/devel/R-cran-Hmisc/Hmisc/R/ |
H A D | rcorr.s | 23 hmatrix=double(p*p), npair=integer(p*p), 28 hmatrix=single(p*p), npair=integer(p*p), 32 npair <- matrix(h$npair, ncol=p) 37 dimnames(npair) <- list(nam, nam) 38 P <- matrix(2*(1-pt(abs(h)*sqrt(npair-2)/sqrt(1-h*h), npair-2)),ncol=p) 42 structure(list(r=h, n=npair, P=P), class="rcorr")
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/dports/games/spring/spring_98.0/tools/scripts/ |
H A D | log-colorizer.py | 68 npair = onames[oname] 69 color = (npair[0] < len(DEV_NAME_COLORS) and DEV_NAME_COLORS[npair[0]]) or "F00F00" 70 nline = (LOG_LINE_PREFIX % (color, "<" + npair[1] + ">")) + line[match.span()[1]: ] + '\n' 81 npair = onames[oname] 82 color = DEV_NAME_COLORS[npair[0]] 83 prefix += (LOG_LINE_PREFIX % (color, npair[1]))
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/ |
H A D | disre.cpp | 135 dd->npair = 0; in init_disres() 158 npair = mtop->ffparams.iparams[type].disres.npair; in init_disres() 159 if (np == npair) in init_disres() 162 dd->npair += nmol * npair; in init_disres() 193 snew(dd->rt, dd->npair); in init_disres() 206 hist->ndisrepairs = dd->npair; in init_disres() 212 snew(dd->rm3tav, dd->npair); in init_disres() 277 if (dd->npair > 0) in init_disres() 282 dd->npair); in init_disres() 471 int npair = ip[type].disres.npair; in ta_disres() local [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | compute_pair.cpp | 78 npair = pair->nextra; in ComputePair() 80 if (npair) { in ComputePair() 82 size_vector = npair; in ComputePair() 84 one = new double[npair]; in ComputePair() 85 vector = new double[npair]; in ComputePair() 134 for (int i = 0; i < npair; i++) in compute_vector() 136 MPI_Allreduce(one,vector,npair,MPI_DOUBLE,MPI_SUM,world); in compute_vector()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_Pair/ |
H A D | pspw_Pair.F | 28 integer i,j,l,k,nn,npair 136 > npair = 0 140 do k=1,npair 209 do k=1,npair 415 if (npair.gt.0) 436 if (npair.gt.0) 490 if (npair.gt.0) 512 if (npair.gt.0) 531 if (npair.gt.0) 1056 if (npair.gt.0) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_Pair/ |
H A D | pspw_Pair.F | 28 integer i,j,l,k,nn,npair 136 > npair = 0 140 do k=1,npair 209 do k=1,npair 415 if (npair.gt.0) 436 if (npair.gt.0) 490 if (npair.gt.0) 512 if (npair.gt.0) 531 if (npair.gt.0) 1056 if (npair.gt.0) [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/ |
H A D | fix_ave_correlate_long.cpp | 284 for (int i=0;i<npair;i++) in FixAveCorrelateLong() 302 for (int i=0;i<npair;i++) in FixAveCorrelateLong() 474 for (int j=0;j<npair;++j) { in end_of_step() 498 for (int i=0;i<npair;++i) in evaluate() 610 if (i==npair-1) { in add() 662 if (i==npair-1) { in add() 698 double bytes = (4*npair*numcorrelators*p + 2*npair*numcorrelators in memory_usage() 711 int nsize = 3*npair*numcorrelators*p + 2*npair*numcorrelators in write_restart() 716 list[n++]=npair; in write_restart() 721 for (int i=0;i<npair;i++) in write_restart() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/ |
H A D | restore_eri.c | 26 size_t npair = norb*(norb+1)/2; in AO2MOrestore_nr8to1() local 30 double *buf = malloc(sizeof(double)*npair); in AO2MOrestore_nr8to1() 34 NPdunpack_row(npair, ij, eri8, buf); in AO2MOrestore_nr8to1() 45 size_t npair = norb*(norb+1)/2; in AO2MOrestore_nr4to1() local 52 NPdunpack_tril(norb, eri4+ij*npair, eri1+i*d3+j*d2, HERMITIAN); in AO2MOrestore_nr4to1() 61 size_t npair = norb*(norb+1)/2; in AO2MOrestore_nr1to4() local 71 eri4[ij*npair+kl] = eri1[i*d3+j*d2+k*d1+l]; in AO2MOrestore_nr1to4()
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H A D | nr_incore.c | 35 size_t npair = (*fmmm)(NULL, NULL, buf, envs, INPUT_IJ); in AO2MOtranse1_incore_s4() local 37 double *peri = eri_ao + npair * (row_id+envs->klsh_start); in AO2MOtranse1_incore_s4() 48 size_t npair = (*fmmm)(NULL, NULL, buf, envs, INPUT_IJ); in AO2MOtranse1_incore_s8() local 50 double *buf0 = malloc(sizeof(double) * npair); in AO2MOtranse1_incore_s8() 53 NPdunpack_row(npair, row_id+envs->klsh_start, eri_ao, buf0); in AO2MOtranse1_incore_s8()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_Three/ |
H A D | pspw_Three.F | 275 integer w1,a,k1,kk1,n1,npair,istart,k 353 if (npair.gt.0) 378 if (npair.gt.0) 406 if (npair.gt.0) 428 if (npair.gt.0) 447 if (npair.gt.0) 738 if (npair.gt.0) 759 if (npair.gt.0) 785 if (npair.gt.0) 814 if (npair.gt.0) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_Three/ |
H A D | pspw_Three.F | 275 integer w1,a,k1,kk1,n1,npair,istart,k 353 if (npair.gt.0) 378 if (npair.gt.0) 406 if (npair.gt.0) 428 if (npair.gt.0) 447 if (npair.gt.0) 738 if (npair.gt.0) 759 if (npair.gt.0) 785 if (npair.gt.0) 814 if (npair.gt.0) [all …]
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/attic/ |
H A D | Ext_slat_data.cpp | 241 int npair=pairs.GetDim(1)/2; in writeinput() local 242 int nelectrons=npair*2; in writeinput() 246 for(int i=0; i< npair; i++) { in writeinput() 259 for(int i=0; i< npair; i++) { in writeinput() 269 for(int i=0; i < npair; i++) { in writeinput() 293 int npair=amplitude.GetDim(1)/2; in getVarParms() local 297 for(int i=0; i< npair; i++) { in getVarParms() 304 for(int i=0; i< npair; i++) { in getVarParms() 316 int npair=amplitude.GetDim(1)/2; in setVarParms() local 319 for(int i=0; i< npair; i++) { in setVarParms() [all …]
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/dports/math/R-cran-maps/maps/src/ |
H A D | mapget.c | 78 AdjustBuffer(&lh->npair,1,sizeof(lh->npair)); in AdjustLineH() 348 which[i] = lh.npair; 367 maxsize = lh.npair; 371 if(Read(lf, xy, lh.npair) != lh.npair) 377 end = lh.npair; 380 start = lh.npair - 1; 463 npair = nline-1; in getpoly() 465 npair += lengths[i]; in getpoly() 466 X = Calloc(npair, double); in getpoly() 467 Y = Calloc(npair, double); in getpoly() [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | runcp.f90 | 342 INTEGER :: ierr, nb, np_dw, is_dw, npair, n_unp, n_dwn, n_pair local 413 IF( MOD(n_unp, 2) == 0 ) npair = n_unp - 2 414 IF( MOD(n_unp, 2) /= 0 ) npair = n_unp - 1 416 DO i = 1, npair, 2 446 npair = n_unp - 1 448 CALL dforce(npair,bec,vkb,c0,c2,c3,rhos(:,1:1),SIZE(rhos,1),ispin,f,n,nspin) 449 CALL dforce(npair,bec,vkb,c0,c4,c5,rhos(:,2:2),SIZE(rhos,1),ispin,f,n,nspin) 453 IF( iflag == 2 ) cm( :, npair ) = c0( :, npair ) 456 CALL wave_steepest( cm(:, npair ), c0(:, npair ), emaver, c2 ) 458 CALL wave_verlet( cm(:, npair), c0(:, npair), verl1, verl2, emaver, c2 ) [all …]
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/dports/devel/R-cran-Hmisc/Hmisc/src/ |
H A D | rcorr.f | 2 subroutine rcorr(xx, n, p, itype, dmat, npair, x, y, rx, ry, work, argument 4 integer p, npair(p,p) local 17 npair(i,i)=np 47 npair(i,j)=m 68 npair(j,i)=npair(i,j)
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