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Searched refs:npair (Results 1 – 25 of 163) sorted by relevance

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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/
H A Daddons.py114 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Driscf_init.F146 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 …]
H A Driscf_list.F10 $ 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)
H A Driscf_fock.F33 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Driscf_init.F146 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 …]
H A Driscf_list.F10 $ 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)
H A Driscf_fock.F33 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/
H A Dpspw_qmmm_input.F167 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/unittest/formats/
H A Dtest_eim_potential_file_reader.cpp58 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/
H A Dpspw_qmmm_input.F168 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 …]
/dports/devel/R-cran-Hmisc/Hmisc/R/
H A Drcorr.s23 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")
/dports/games/spring/spring_98.0/tools/scripts/
H A Dlog-colorizer.py68 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]))
/dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/
H A Ddisre.cpp135 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dcompute_pair.cpp78 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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_Pair/
H A Dpspw_Pair.F28 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_Pair/
H A Dpspw_Pair.F28 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/
H A Dfix_ave_correlate_long.cpp284 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/
H A Drestore_eri.c26 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()
H A Dnr_incore.c35 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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_Three/
H A Dpspw_Three.F275 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_Three/
H A Dpspw_Three.F275 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 …]
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/attic/
H A DExt_slat_data.cpp241 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 …]
/dports/math/R-cran-maps/maps/src/
H A Dmapget.c78 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Druncp.f90342 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 …]
/dports/devel/R-cran-Hmisc/Hmisc/src/
H A Drcorr.f2 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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