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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/
H A Dvdw_DF_kernel.F112 value= value.and.BA_push_get(mt_dbl,nk1,'phik',phik(2),phik(1))
180 > nk,dk,dbl_mb(phik(1)),
203 yp1 = (dbl_mb(phik(1)+1)-dbl_mb(phik(1)))/dk
204 ypn = (dbl_mb(phik(1)+nk)-dbl_mb(phik(1)+nk-1))/dk
208 call dwrite(6,dbl_mb(phik(1)),nk1)
227 value = value.and.BA_pop_stack(phik(2))
475 real*8 dk,phik(0:nk) local
486 call dcopy(nk+1,0.0d0,0,phik,1)
506 phik(0) = 0.0d0
524 phik(k) = phik(k)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/
H A Dvdw_DF_kernel.F112 value= value.and.BA_push_get(mt_dbl,nk1,'phik',phik(2),phik(1))
180 > nk,dk,dbl_mb(phik(1)),
203 yp1 = (dbl_mb(phik(1)+1)-dbl_mb(phik(1)))/dk
204 ypn = (dbl_mb(phik(1)+nk)-dbl_mb(phik(1)+nk-1))/dk
208 call dwrite(6,dbl_mb(phik(1)),nk1)
227 value = value.and.BA_pop_stack(phik(2))
475 real*8 dk,phik(0:nk)
486 call dcopy(nk+1,0.0d0,0,phik,1)
506 phik(0) = 0.0d0
524 phik(k) = phik(k)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dbp_c_phase.f90250 REAL(DP), ALLOCATABLE :: phik(:) local
345 ALLOCATE(phik(nstring))
704 phik(istring)=AIMAG(LOG(zeta))
712 phik(istring)=0d0
753 phik(istring)=theta0+dtheta
760 phik(istring)=phik(istring)-tpi*nint(phik(istring)/tpi)
763 t1=phik(1)/tpi
766 t=phik(istring)/tpi
767 if(abs(t+1d0-t1).lt.abs(t-t1))phik(istring)=phik(istring)+tpi
768 if(abs(t-1d0-t1).lt.abs(t-t1))phik(istring)=phik(istring)-tpi
[all …]
H A Dc_phase_field.f90110 REAL(DP), ALLOCATABLE :: phik(:) local
235 ALLOCATE( phik(nstring) )
620 phik(istring) = AIMAG(LOG(zeta))
621 cphik(istring) = COS(phik(istring))*(1.0_DP,0.0_DP) &
622 +SIN(phik(istring))*(0.0_DP,1.0_DP)
677 DEALLOCATE( phik )
/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/
H A Dvv_vdwxc.F90254 phik(:,:,:)=>null(), &! Table of phi(k)
586 call re_alloc( phik, 0,nr, 1,nkfg, 1,nkfg, myName//'phik' )
622 call radfft( 0, nr, rcut, phir(:,ik1,ik2), phik(:,ik1,ik2) )
623 phik(:,ik1,ik2) = phik(:,ik1,ik2) * (2*pi)**1.5_dp
626 phik(nk:nr,ik1,ik2) = 0
631 phik(ik,ik1,ik2) = phik(ik,ik1,ik2) * cutoff(k/kcut)
635 call radfft( 0, nr, kmax, phik(:,ik1,ik2), phir(:,ik1,ik2) )
650 phik(:,ik2,ik1) = phik(:,ik1,ik2)
824 phi(ik1,ik2) = a*phik(ik,ik1,ik2) + b*phik(ik+1,ik1,ik2) &
826 dphidk(ik1,ik2) = (-phik(ik,ik1,ik2) &
[all …]
H A Dvdwxc.F90369 phik(:,:,:)=>null(), &! Table of phi(k)
1573 phi(iq1,iq2) = a*phik(ik,iq1,iq2) + b*phik(ik+1,iq1,iq2) &
1575 dphidk(iq1,iq2) = (-phik(ik,iq1,iq2) + phik(ik+1,iq1,iq2)) / dk &
1646 call re_alloc( phik, 0,nr, 1,mq, 1,mq, myName//'phik' )
1704 call radfft( 0, nr, rcut, phir(:,iq1,iq2), phik(:,iq1,iq2) )
1705 phik(:,iq1,iq2) = phik(:,iq1,iq2) * (2*pi)**1.5_dp
1708 phik(nk:nr,iq1,iq2) = 0
1713 phik(ik,iq1,iq2) = phik(ik,iq1,iq2) * cutoff(k/kc)
1717 call radfft( 0, nr, kmax, phik(:,iq1,iq2), phir(:,iq1,iq2) )
1727 call spline( dk, phik(:,iq1,iq2), nk+1, dphidk0, dphidkmax, &
[all …]
/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/
H A Dvv_vdwxc.F90250 phik(:,:,:)=>null(), &! Table of phi(k) variable
582 call re_alloc( phik, 0,nr, 1,nkfg, 1,nkfg, myName//'phik' )
618 call radfft( 0, nr, rcut, phir(:,ik1,ik2), phik(:,ik1,ik2) )
619 phik(:,ik1,ik2) = phik(:,ik1,ik2) * (2*pi)**1.5_dp
622 phik(nk:nr,ik1,ik2) = 0
627 phik(ik,ik1,ik2) = phik(ik,ik1,ik2) * cutoff(k/kcut)
631 call radfft( 0, nr, kmax, phik(:,ik1,ik2), phir(:,ik1,ik2) )
646 phik(:,ik2,ik1) = phik(:,ik1,ik2)
820 phi(ik1,ik2) = a*phik(ik,ik1,ik2) + b*phik(ik+1,ik1,ik2) &
822 dphidk(ik1,ik2) = (-phik(ik,ik1,ik2) &
[all …]
H A Dvdwxc.F90365 phik(:,:,:)=>null(), &! Table of phi(k) variable
1569 phi(iq1,iq2) = a*phik(ik,iq1,iq2) + b*phik(ik+1,iq1,iq2) &
1571 dphidk(iq1,iq2) = (-phik(ik,iq1,iq2) + phik(ik+1,iq1,iq2)) / dk &
1642 call re_alloc( phik, 0,nr, 1,mq, 1,mq, myName//'phik' )
1700 call radfft( 0, nr, rcut, phir(:,iq1,iq2), phik(:,iq1,iq2) )
1701 phik(:,iq1,iq2) = phik(:,iq1,iq2) * (2*pi)**1.5_dp
1704 phik(nk:nr,iq1,iq2) = 0
1709 phik(ik,iq1,iq2) = phik(ik,iq1,iq2) * cutoff(k/kc)
1713 call radfft( 0, nr, kmax, phik(:,iq1,iq2), phir(:,iq1,iq2) )
1723 call spline( dk, phik(:,iq1,iq2), nk+1, dphidk0, dphidkmax, &
[all …]
/dports/science/madness/madness-ebb3fd7/src/apps/nick/
H A Dtest.cc80 PhiK& phik; member
81 PhiKAdaptor(World& world, PhiK& phik) : phik(phik) { in PhiKAdaptor()
82 phik.Init(world); in PhiKAdaptor()
85 return phik(x); in operator ()()
H A DwfSlice.cc83 PhiK& phik; member
84 PhiKAdaptor(World& world, PhiK& phik) : phik(phik) { in PhiKAdaptor()
85 phik.Init(world); in PhiKAdaptor()
88 return phik(x); in operator ()()
H A DprojPsi.cc219 PhiK& phik; member
220 PhiKAdaptor(PhiK& phik) : phik(phik) {} in PhiKAdaptor()
222 return phik(x); in operator ()()
370 PhiK phik = PhiK(world, Z, kVec, constcutoff); in projectPsi() local
371 phik.Init(world); in projectPsi()
373 phiK = complex_factoryT(world).functor(functorT( new PhiKAdaptor(phik) )); in projectPsi()
H A Dextra.cc459 PhiK phik = PhiK(Z, kVec, cutoff); in belkic() local
460 phik.Init(world); in belkic()
461 complex_functionT phi_k = complex_factoryT(world).functor(functorT( &phik )); in belkic()
/dports/devel/hyperscan/boost_1_75_0/libs/math/test/
H A Ddaubechies_scaling_test.cpp246 auto phik = boost::math::detail::daubechies_scaling_integer_grid<Real, i+2, 0>(); in test_dyadic_grid() local
247 assert(phik.size() == phijk.size()); in test_dyadic_grid()
249 for (size_t k = 0; k < phik.size(); ++k) in test_dyadic_grid()
251 CHECK_ULP_CLOSE(phik[k], phijk[k], 0); in test_dyadic_grid()
257 phik = boost::math::detail::daubechies_scaling_integer_grid<Real, i+2, 0>(); in test_dyadic_grid()
258 for (uint64_t l = 0; l < static_cast<uint64_t>(phik.size()); ++l) in test_dyadic_grid()
260 CHECK_ULP_CLOSE(phik[l], phijk[l*(uint64_t(1)<<j)], 0); in test_dyadic_grid()
268 for (uint64_t l = 0; l < static_cast<uint64_t>(phik.size()); ++l) in test_dyadic_grid()
/dports/science/octopus/octopus-10.5/src/td/
H A Dpes_flux_out_inc.F90513 FLOAT :: phik, thetak, kact, kvec(1:3)
532 phik = iph * M_TWO * M_PI / this%nstepsphik
549 kvec(1) = cos(phik) * sin(thetak)
550 kvec(2) = sin(phik) * sin(thetak)
796 FLOAT :: phik, thetak, kact
964 phik = iph * M_TWO * M_PI / this%nstepsphik
976 phik = iphi * M_TWO * M_PI / this%nstepsphik
1031 phik = iph * M_TWO * M_PI / this%nstepsphik
1032 write(iunittwo,'(3(1x,e18.10E3))') kact, phik, spctrout_cub(ikp)
1064 phik = iph * M_TWO * M_PI / this%nstepsphik
[all …]
H A Dpes_flux.F90559 FLOAT :: kmax, kmin, kact, thetak, phik
867 phik = iph * M_TWO * M_PI / this%nstepsphik
872 …call ylmr(cos(phik) * sin(thetak), sin(phik) * sin(thetak), cos(thetak), ll, mm, this%ylm_k(ll, mm…
877 this%kcoords_sph(1, this%nk_start:this%nk_end, iomk) = cos(phik) * sin(thetak)
878 this%kcoords_sph(2, this%nk_start:this%nk_end, iomk) = sin(phik) * sin(thetak)
932 phik = iph * M_TWO * M_PI / this%nstepsphik
934 this%kcoords_cub(1, ikp, kptst:kptend) = kact * cos(phik) * sin(thetak)
935 this%kcoords_cub(2, ikp, kptst:kptend) = kact * sin(phik) * sin(thetak)
/dports/science/fastjet/fastjet-3.3.4/plugins/D0RunIICone/
H A DConeSplitMerge.hpp284 float phik = (*tk)->phi(); in split_merge() local
285 float di= RD2(imax.y(),imax.phi(),yk,phik); in split_merge()
286 float dj= RD2(jmax.y(),jmax.phi(),yk,phik); in split_merge()
/dports/math/deal.ii/dealii-803d21ff957e349b3799cd3ef2c840bc78734305/include/deal.II/lac/
H A Dsolver_idr.h368 Vector<double> phik(s - k); in solve()
375 phik(j) = phi(i); in solve()
381 Mk_inv.vmult(gamma, phik); in solve()
/dports/science/bagel/bagel-1.2.2/src/asd/dmrg/
H A Dform_sigma.cc680 PhiKLists phik(cc_sector->det()->stringspacea(), sigma_sector->det()->stringspacea()); in compute_sigma_3aET() local
691 resolve_S_abb(*cc_sector, tmp_sector, jdata, phik, sparseij); in compute_sigma_3aET()
716 PhiKLists phik(cc_sector->det()->stringspacea(), sigma_sector->det()->stringspacea()); in compute_sigma_3aHT() local
727 resolve_S_abb(*cc_sector, tmp_sector, jdata, phik, sparseij); in compute_sigma_3aHT()
760 PhiKLists phik(cc_trans.det()->stringspacea(), sigma_trans.det()->stringspacea()); in compute_sigma_3bET() local
771 resolve_S_abb(cc_trans, tmp_sector, jdata, phik, sparseij); in compute_sigma_3bET()
807 PhiKLists phik(cc_trans.det()->stringspacea(), sigma_trans.det()->stringspacea()); in compute_sigma_3bHT() local
818 resolve_S_abb(cc_trans, tmp_sector, jdata, phik, sparseij); in compute_sigma_3bHT()
H A Dform_sigma.h97 …ckVectors& cc, RASBlockVectors& sigma, const double* Jp, const PhiKLists& phik, const Sparse_IJ& s…
H A Dform_sigma_ci.cc257 …ckVectors& cc, RASBlockVectors& sigma, const double* Jp, const PhiKLists& phik, const Sparse_IJ& s… in resolve_S_abb() argument
289 const vector<PhiKLists::PhiK>& full_phi = phik.data(k).at(source_aspace->tag()); in resolve_S_abb()
/dports/devel/hyperscan/boost_1_75_0/boost/math/special_functions/
H A Ddaubechies_scaling.hpp36 auto phik = detail::daubechies_scaling_integer_grid<Real, p, order>(); in daubechies_scaling_dyadic_grid() local
49 for (int64_t i = 0; i < (int64_t) phik.size(); ++i) { in daubechies_scaling_dyadic_grid()
50 v[i*(1uLL<<j_max)] = phik[i]; in daubechies_scaling_dyadic_grid()
/dports/devel/R-cran-BH/BH/inst/include/boost/math/special_functions/
H A Ddaubechies_scaling.hpp36 auto phik = detail::daubechies_scaling_integer_grid<Real, p, order>(); in daubechies_scaling_dyadic_grid() local
49 for (int64_t i = 0; i < (int64_t) phik.size(); ++i) { in daubechies_scaling_dyadic_grid()
50 v[i*(1uLL<<j_max)] = phik[i]; in daubechies_scaling_dyadic_grid()
/dports/math/stanmath/math-4.2.0/lib/boost_1.75.0/boost/math/special_functions/
H A Ddaubechies_scaling.hpp36 auto phik = detail::daubechies_scaling_integer_grid<Real, p, order>(); in daubechies_scaling_dyadic_grid() local
49 for (int64_t i = 0; i < (int64_t) phik.size(); ++i) { in daubechies_scaling_dyadic_grid()
50 v[i*(1uLL<<j_max)] = phik[i]; in daubechies_scaling_dyadic_grid()
/dports/science/py-scipy/scipy-1.7.1/scipy/_lib/boost/boost/math/special_functions/
H A Ddaubechies_scaling.hpp36 auto phik = detail::daubechies_scaling_integer_grid<Real, p, order>(); in daubechies_scaling_dyadic_grid() local
49 for (int64_t i = 0; i < (int64_t) phik.size(); ++i) { in daubechies_scaling_dyadic_grid()
50 v[i*(1uLL<<j_max)] = phik[i]; in daubechies_scaling_dyadic_grid()
/dports/math/octave-forge-signal/signal-1.4.1/inst/
H A Diirlp2mb.m258 function Pk = pk(Pkm1, k, phik) # kth iteration of P(z)
277 sin_k = sin(phik/2);
278 cos_k = cos(phik/2);

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