/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/ |
H A D | vdw_DF_kernel.F | 112 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/ |
H A D | vdw_DF_kernel.F | 112 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | bp_c_phase.f90 | 250 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 …]
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H A D | c_phase_field.f90 | 110 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 )
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/src/ |
H A D | vv_vdwxc.F90 | 254 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 …]
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H A D | vdwxc.F90 | 369 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 …]
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/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/ |
H A D | vv_vdwxc.F90 | 250 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 …]
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H A D | vdwxc.F90 | 365 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 …]
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/dports/science/madness/madness-ebb3fd7/src/apps/nick/ |
H A D | test.cc | 80 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 ()()
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H A D | wfSlice.cc | 83 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 ()()
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H A D | projPsi.cc | 219 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()
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H A D | extra.cc | 459 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()
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/dports/devel/hyperscan/boost_1_75_0/libs/math/test/ |
H A D | daubechies_scaling_test.cpp | 246 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()
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/dports/science/octopus/octopus-10.5/src/td/ |
H A D | pes_flux_out_inc.F90 | 513 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 …]
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H A D | pes_flux.F90 | 559 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)
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/dports/science/fastjet/fastjet-3.3.4/plugins/D0RunIICone/ |
H A D | ConeSplitMerge.hpp | 284 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()
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/dports/math/deal.ii/dealii-803d21ff957e349b3799cd3ef2c840bc78734305/include/deal.II/lac/ |
H A D | solver_idr.h | 368 Vector<double> phik(s - k); in solve() 375 phik(j) = phi(i); in solve() 381 Mk_inv.vmult(gamma, phik); in solve()
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/dports/science/bagel/bagel-1.2.2/src/asd/dmrg/ |
H A D | form_sigma.cc | 680 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()
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H A D | form_sigma.h | 97 …ckVectors& cc, RASBlockVectors& sigma, const double* Jp, const PhiKLists& phik, const Sparse_IJ& s…
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H A D | form_sigma_ci.cc | 257 …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()
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/dports/devel/hyperscan/boost_1_75_0/boost/math/special_functions/ |
H A D | daubechies_scaling.hpp | 36 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()
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/dports/devel/R-cran-BH/BH/inst/include/boost/math/special_functions/ |
H A D | daubechies_scaling.hpp | 36 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()
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/dports/math/stanmath/math-4.2.0/lib/boost_1.75.0/boost/math/special_functions/ |
H A D | daubechies_scaling.hpp | 36 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()
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/dports/science/py-scipy/scipy-1.7.1/scipy/_lib/boost/boost/math/special_functions/ |
H A D | daubechies_scaling.hpp | 36 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()
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/dports/math/octave-forge-signal/signal-1.4.1/inst/ |
H A D | iirlp2mb.m | 258 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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