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/dports/science/bagel/bagel-1.2.2/src/multi/zcasscf/
H A Dzcassecond.cc107 c.copy_block(0, 0, scoeff->ndim(), scoeff->npos(), scoeff->slice(0, scoeff->npos())); in init_coeff()
108 …c.copy_block(0, tildex->mdim() - scoeff->nneg(), scoeff->ndim(), scoeff->nneg(), scoeff->slice(sco… in init_coeff()
111 …c.copy_block(0, scoeff->mdim(), scoeff->ndim(), tildex->mdim()-scoeff->mdim(), *tildex * trans->sl… in init_coeff()
116 ZMatrix unit(scoeff->mdim(), scoeff->mdim()); unit.unit(); in init_coeff()
117 assert((*scoeff % *overlap_ * *scoeff - unit).rms() < 1.0e-10); in init_coeff()
122 scoeff = make_shared<const ZCoeff_Striped>(*scoeff, nclosed_, nact_, nvirtnr_, nneg_); in init_coeff()
141 scoeff = scoeff->set_active(active_indices, geom_->nele()-charge_); in init_coeff()
143 coeff_ = scoeff->block_format(); in init_coeff()
175 scoeff = make_shared<const ZCoeff_Striped>(*scoeff, nclosed_, nact_, nvirtnr_, nneg_); in init_coeff()
185 scoeff = scoeff->set_active(active_indices, geom_->nele()-charge_); in init_coeff()
[all …]
H A Dzcasnoopt.cc51 …auto scoeff = make_shared<const ZCoeff_Striped>(*relref->relcoeff_full(), nclosed_, nact_, nvirtnr… in init_coeff() local
55 …scoeff = scoeff->init_kramers_coeff(geom_, overlap, hcore, 2*ref_->nclosed() + ref_->nact(), gaunt… in init_coeff()
57 coeff_ = scoeff->block_format(); in init_coeff()
63 …auto scoeff = make_shared<const ZCoeff_Striped>(*relref->relcoeff_full(), nclosed_, nact_, nvirtnr… in init_coeff() local
64 coeff_ = scoeff->block_format(); in init_coeff()
H A Dzcasscf.cc175 shared_ptr<const ZCoeff_Striped> scoeff = coeff_->striped_format(); in select_active() local
180 scoeff = scoeff->set_active(active_indices, geom_->nele()-charge_); in select_active()
181 coeff_ = scoeff->block_format(); in select_active()
/dports/graphics/graphviz/graphviz-2.44.1/lib/pathplan/
H A Droute.c429 scoeff[0] -= xcoeff[0]; in splineintersectsline()
432 scoeff[0] -= ycoeff[0]; in splineintersectsline()
451 scoeff[0] -= xcoeff[0]; in splineintersectsline()
459 scoeff); in splineintersectsline()
460 sv = scoeff[0] + tv * (scoeff[1] + tv * in splineintersectsline()
461 (scoeff[2] + tv * scoeff[3])); in splineintersectsline()
473 scoeff); in splineintersectsline()
475 xrootn = solve3(scoeff, xroots); in splineintersectsline()
482 scoeff); in splineintersectsline()
483 sv = scoeff[0] + tv * (scoeff[1] + in splineintersectsline()
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_dftb_types.F59 REAL(KIND=dp), DIMENSION(:, :), POINTER :: scoeff ! spline coefficients component
92 NULLIFY (pairpot(i, j)%spxr, pairpot(i, j)%scoeff, &
121 ALLOCATE (pairpot%scoeff(spdim, 4))
151 IF (ASSOCIATED(pairpot(i, j)%scoeff)) THEN
152 DEALLOCATE (pairpot(i, j)%scoeff)
H A Dqs_dftb_parameters.F105 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: fmat, scoeff, smat, spxr local
348 ALLOCATE (scoeff(spdim, 4))
369 ALLOCATE (scoeff(spdim, 4))
373 CALL mp_bcast(scoeff, para_env%source, para_env%group)
413 dftb_potential(ikind, jkind)%scoeff = scoeff
421 DEALLOCATE (scoeff)
509 ALLOCATE (scoeff(spdim, 4))
530 ALLOCATE (scoeff(spdim, 4))
534 CALL mp_bcast(scoeff, para_env%source, para_env%group)
574 dftb_potential(ikind, jkind)%scoeff = scoeff
[all …]
H A Dqs_dftb_utils.F923 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, dograd) argument
931 REAL(dp), POINTER :: spxr(:, :), scoeff(:, :) local
985 erep = erep + scoeff(isp, jsp + 1)*rz**(jsp)
989 de_z = de_z + jsp*scoeff(isp, jsp + 1)*rz**(jsp - 1)
996 erep = erep + scoeff(isp, jsp + 1)*rz**(jsp)
1004 de_z = de_z + jsp*scoeff(isp, jsp + 1)*rz**(jsp - 1)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_dftb_types.F59 REAL(KIND=dp), DIMENSION(:, :), POINTER :: scoeff ! spline coefficients component
92 NULLIFY (pairpot(i, j)%spxr, pairpot(i, j)%scoeff, &
121 ALLOCATE (pairpot%scoeff(spdim, 4))
151 IF (ASSOCIATED(pairpot(i, j)%scoeff)) THEN
152 DEALLOCATE (pairpot(i, j)%scoeff)
H A Dqs_dftb_parameters.F105 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: fmat, scoeff, smat, spxr local
348 ALLOCATE (scoeff(spdim, 4))
369 ALLOCATE (scoeff(spdim, 4))
373 CALL mp_bcast(scoeff, para_env%source, para_env%group)
413 dftb_potential(ikind, jkind)%scoeff = scoeff
421 DEALLOCATE (scoeff)
509 ALLOCATE (scoeff(spdim, 4))
530 ALLOCATE (scoeff(spdim, 4))
534 CALL mp_bcast(scoeff, para_env%source, para_env%group)
574 dftb_potential(ikind, jkind)%scoeff = scoeff
[all …]
H A Dqs_dftb_utils.F923 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, dograd) argument
931 REAL(dp), POINTER :: spxr(:, :), scoeff(:, :) local
985 erep = erep + scoeff(isp, jsp + 1)*rz**(jsp)
989 de_z = de_z + jsp*scoeff(isp, jsp + 1)*rz**(jsp - 1)
996 erep = erep + scoeff(isp, jsp + 1)*rz**(jsp)
1004 de_z = de_z + jsp*scoeff(isp, jsp + 1)*rz**(jsp - 1)
/dports/science/bagel/bagel-1.2.2/src/ci/zfci/
H A Dfci_london.cc61 auto scoeff = make_shared<const ZCoeff_Striped>(coeff, ncore_, norb_, rr->nvirt()); in init_coeff() local
70 scoeff = scoeff->set_active(active_indices, geom_->nele()-charge_); in init_coeff()
72 return scoeff->block_format(); in init_coeff()
H A Drelfci.cc83 …auto scoeff = make_shared<const ZCoeff_Striped>(*rr->relcoeff_full(), ncore_, norb_, rr->relcoeff_… in init_coeff() local
92 scoeff = scoeff->set_active(active_indices, geom_->nele()-charge_); in init_coeff()
94 return scoeff->block_format(); in init_coeff()
/dports/science/bagel/bagel-1.2.2/src/asd/dimer/
H A Ddimer.cc184 shared_ptr<const Matrix> scoeff = sref_->coeff(); in embed_refs() local
190 Amatrix->copy_block(0, 0, dimerbasis, nclosed, scoeff->slice(0, nclosed)); // Total closed space in embed_refs()
191 …Amatrix->copy_block(0, nclosed, dimerbasis, filled_activeB, scoeff->slice(nclosed+nactA, nclosed+n… in embed_refs()
192 …Amatrix->copy_block(0, nclosed+filled_activeB, dimerbasis, nactA, scoeff->slice(nclosed, nclosed+n… in embed_refs()
204 Bmatrix->copy_block(0, 0, dimerbasis, nclosed, scoeff->slice(0, nclosed)); // Total closed space in embed_refs()
205 …Bmatrix->copy_block(0, nclosed, dimerbasis, filled_activeA, scoeff->slice(nclosed, nclosed+filled_… in embed_refs()
206 …Bmatrix->copy_block(0, nclosed+filled_activeA, dimerbasis, nactB, scoeff->slice(nclosed+nactA, ncl… in embed_refs()
H A Ddimer_scf.cc377 shared_ptr<Matrix> scoeff = sref_->coeff()->copy(); in scf() local
378 scoeff->copy_block(0, nclosed, scoeff->ndim(), active_mos.mdim(), active_mos); in scf()
379 sref_ = make_shared<Reference>(*sref_, make_shared<Coeff>(move(*scoeff))); in scf()
/dports/devel/upp/upp/uppsrc/ScatterDraw/
H A DEquation.cpp641 scoeff.Alloc(nscoeff); in Fit()
644 scoeff[i].b = (y[i+1] - y[i])/h[i] - h[i]*(c[i+1] + 2*c[i])/3; in Fit()
645 scoeff[i].d = (c[i+1] - c[i])/3/h[i]; in Fit()
649 scoeff[i].x = x[i]; in Fit()
650 scoeff[i].a = y[i]; in Fit()
651 scoeff[i].c = c[i]; in Fit()
659 if (scoeff[j].x > x) { in f()
667 double dx = x - scoeff[j].x; in f()
668 return scoeff[j].a + scoeff[j].b*dx + scoeff[j].c*dx*dx + scoeff[j].d*dx*dx*dx; in f()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/fast/
H A Dtestcarttrans.f16 double precision scoeff(npoly,numl)
36 scoeff(m,ijk) = util_random(0) - 0.5d0
37 coeff(m,ijk) = scoeff(m,ijk)
65 test = test + scoeff(m,ijk)*x**i*y**j*z**k
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/fast/
H A Dtestcarttrans.f16 double precision scoeff(npoly,numl)
36 scoeff(m,ijk) = util_random(0) - 0.5d0
37 coeff(m,ijk) = scoeff(m,ijk)
65 test = test + scoeff(m,ijk)*x**i*y**j*z**k
/dports/science/bagel/bagel-1.2.2/src/scf/dhf/
H A Ddirac.cc159 shared_ptr<const ZMatrix> scoeff = coeff->matrix(); in compute() local
160 …DFPCMO dfpcmo(scoeff, make_shared<VectorB>(eig_), energy_, scoeff->mdim()-nneg_, nneg_, scoeff->nd… in compute()
/dports/science/PETSc/petsc-3.14.1/src/snes/impls/ms/
H A Dms.c257 PetscScalar scoeff[4]; in SNESMSStep_3Sstar() local
261 scoeff[0] = gamma[0*nstages+i] - 1; in SNESMSStep_3Sstar()
262 scoeff[1] = gamma[1*nstages+i]; in SNESMSStep_3Sstar()
263 scoeff[2] = gamma[2*nstages+i]; in SNESMSStep_3Sstar()
264 scoeff[3] = -betasub[i]*ms->damping; in SNESMSStep_3Sstar()
271 ierr = VecMAXPY(S1,4,scoeff,Ss);CHKERRQ(ierr); in SNESMSStep_3Sstar()
/dports/graphics/openfx-misc/openfx-misc-3ab0531/HSVTool/
H A DHSVTool.cpp517 float *scoeff, in hsvtool() argument
553 *scoeff = 1.f; in hsvtool()
555 *scoeff = (float)(s - s0mrolloff) / (float)_values.satRolloff; in hsvtool()
559 *scoeff = 0.f; in hsvtool()
561 assert(0 <= *scoeff && *scoeff <= 1.); in hsvtool()
576 float coeff = std::min(std::min(*hcoeff, *scoeff), *vcoeff); in hsvtool()
640 float hcoeff, scoeff, vcoeff; in multiThreadProcessImages() local
653 a = scoeff; in multiThreadProcessImages()
659 a = std::min(hcoeff, scoeff); in multiThreadProcessImages()
665 a = std::min(scoeff, vcoeff); in multiThreadProcessImages()
[all …]
/dports/emulators/mess/mame-mame0226/src/lib/netlist/tools/
H A Dnl_convert.cpp551 auto scoeff(static_cast<unsigned>(5 + n)); in process_line()
552 if ((tt.size() != 5 + 2 * static_cast<unsigned>(n)) || (tt[scoeff-1] != "0")) in process_line()
563 add_device("VCVS", devname, get_sp_val(tt[scoeff+i])); in process_line()
578 unsigned scoeff(5 + static_cast<unsigned>(n)); in process_line() local
582 scoeff = 4; in process_line()
587 if ((tt.size() != 5 + 2 * static_cast<unsigned>(n)) || (tt[scoeff-1] != "0")) in process_line()
596 add_device("CCCS", devname, get_sp_val(tt[scoeff+i])); in process_line()
/dports/emulators/mame/mame-mame0226/src/lib/netlist/tools/
H A Dnl_convert.cpp551 auto scoeff(static_cast<unsigned>(5 + n)); in process_line()
552 if ((tt.size() != 5 + 2 * static_cast<unsigned>(n)) || (tt[scoeff-1] != "0")) in process_line()
563 add_device("VCVS", devname, get_sp_val(tt[scoeff+i])); in process_line()
578 unsigned scoeff(5 + static_cast<unsigned>(n)); in process_line() local
582 scoeff = 4; in process_line()
587 if ((tt.size() != 5 + 2 * static_cast<unsigned>(n)) || (tt[scoeff-1] != "0")) in process_line()
596 add_device("CCCS", devname, get_sp_val(tt[scoeff+i])); in process_line()
/dports/math/gap/gap-4.11.0/pkg/cohomolo-1.6.8/standalone/progs.d/
H A Dexa.c10 ***scoeff[],**cdpsp[],*cpsp[],csp[],wd1[],wd2[],wd3[],wd4[];
194 spst=p+1; cpst=dp+1; simcos[bno]=imcos; scoeff[bno]=coeff; in extpprog()
210 dp=scoeff[i][j]; in extpprog()
/dports/science/PETSc/petsc-3.14.1/src/ts/impls/implicit/glle/
H A Dglle.h62 PetscReal scoeff; /* Ydot = Z + shift*Y; shift = scoeff/ts->time_step */ member
/dports/math/py-Diofant/Diofant-0.13.0/diofant/polys/
H A Drings.py604 scoeff = printer._print(coeff)
605 if scoeff.startswith('-'):
606 scoeff = scoeff[1:]
611 scoeff = printer.parenthesize(coeff, prec_add)
613 scoeff = ''
624 if scoeff:
625 sexpv = [scoeff] + sexpv

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