/dports/math/polymake/polymake-4.5/bundled/atint/apps/tropical/src/ |
H A D | irreducible.cc | 106 Matrix<Rational> vtau = rays.minor(codim_1_faces.row(*nc),All) / linspace; 107 if (rank(vtau/lsum) > rank(vtau))
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
H A D | v_of_rho_at.f90 | 26 tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp local 79 vgc, egc, tau, vtau, iflag)
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H A D | ld1_setup.f90 | 19 nbeta, lloc, nsloc, etot, etot0, etots0, vxt, tau, vtau, & 168 vtau=0.0_dp
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H A D | new_potential.f90 | 20 use ld1inc, only : nwf, vx, vxc, exc, excgga, tau, vtau 103 vgc, egc, tau, vtau, iflag)
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H A D | elsdps.f90 | 47 tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp local 81 rhoc, vgc, egc, tau, vtau, 1)
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/dports/science/helfem/HelFEM-21461e9/src/sadatom/ |
H A D | dftgrid.cpp | 179 vtau.zeros(1,N); in init_xc() 188 vtau.zeros(2,N); in init_xc() 234 vtau_wrk.zeros(vtau.n_rows,vtau.n_cols); in compute_xc() 309 vtau+=vtau_wrk; in compute_xc() 369 arma::rowvec vt(vtau.row(0)); in eval_Fxc()
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/dports/science/libxc/libxc-5.0.0/src/ |
H A D | util.c | 267 dim->tau = dim->vtau = nspin; in internal_counters_set_mgga() 532 *vtau += pos*dim->vtau + offset; in internal_counters_mgga_random() 626 *vtau += dim->vtau + offset; in internal_counters_mgga_next() 720 *vtau -= dim->vtau + offset; in internal_counters_mgga_prev()
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H A D | work_mgga.c | 119 for(ii=0; ii < dim->vtau; ii++) in work_mgga() 120 is_OK = is_OK && isfinite(vtau[ii]); in work_mgga()
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/dports/science/atompaw/atompaw-4.1.1.0/src/ |
H A D | libxc_tools.c | 212 double *zk, double *vrho, double *vsigma, double *vlapl, double *vtau, in xc_get_mgga() argument 218 {xc_mgga(xc_func, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, in xc_get_mgga() 228 {xc_mgga(xc_func, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau,
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H A D | libxc_mod.F90 | 207 subroutine xc_get_mgga(xc_func,np,rho,sigma,lapl,tau,zk,vrho,vsigma,vlapl,vtau, & 212 type(C_PTR),value :: rho,sigma,lapl,tau,zk,vrho,vsigma,vlapl,vtau, & 1128 real(8),target :: lrhotmp(nsp),tautmp(nsp),vlrho(nsp),vtau(nsp) local 1205 vtau_c(ii)=c_loc(vtau) 1290 exctmp=0.d0 ; vxctmp=0.d0 ; vsigma=0.d0 ; vlrho=0.d0 ; vtau=0.d0 1324 vxctau(ipts,1:nsp)=vxctau(ipts,1:nsp)+2.d0*vtau(1:nsp) ! From Ha to Ry
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H A D | excor.F90 | 470 SUBROUTINE exch(Grid,den,rvxc,etxc,eexc,fin,v0,v0p,needvtau,tau,vtau) argument 490 REAL(8), INTENT(INOUT),OPTIONAL :: vtau(:) local 509 if (PRESENT(vtau)) vtau=0.d0
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/dports/science/octopus/octopus-10.5/src/system/ |
H A D | v_ks.F90 | 106 FLOAT, pointer :: vtau(:, :) 789 nullify(ks%calc%vxc, ks%calc%vtau, ks%calc%axc) 970 nullify(ks%calc%vtau) 972 SAFE_ALLOCATE(ks%calc%vtau(1:ks%gr%fine%mesh%np, 1:st%d%nspin)) 973 ks%calc%vtau = M_ZERO 981 vtau = ks%calc%vtau) 989 ks%calc%vxc, vtau = ks%calc%vtau) 1195 call lalg_copy(ks%gr%fine%mesh%np, ks%calc%vtau(:, ispin), hm%vtau(:, ispin)) 1197 SAFE_DEALLOCATE_P(ks%calc%vtau)
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/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/ |
H A D | dft.rst | 56 vtau = None 57 vxc = (vrho, vgamma, vlapl, vtau)
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/dports/science/octopus/octopus-10.5/src/td/ |
H A D | propagator.F90 | 481 hm%vhxc, vtau = hm%vtau) 526 hm%vhxc, vtau = hm%vtau)
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H A D | propagator_etrs.F90 | 325 call potential_interpolation_get(tr%vksold, gr%mesh%np, st%d%nspin, 2, vold, vtau = vtauold) 343 … call potential_interpolation_set(tr%vksold, gr%mesh%np, st%d%nspin, 1, hm%vhxc, vtau = hm%vtau) 351 vtauold(ip, ispin) = CNST(0.5)*dt*(hm%vtau(ip, ispin) - vtauold(ip, ispin))
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H A D | propagator_cn.F90 | 119 time, dt, time -dt/M_TWO, hm%vhxc, vtau = hm%vtau)
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | dftgrid.cpp | 389 vtau.clear(); in free() 786 vtau.zeros(1,N); in init_xc() 795 vtau.zeros(2,N); in init_xc() 840 if(std::isnan(vtau[i])) { in check_xc() 842 vtau[i]=0.0; in check_xc() 905 vtau_wrk.zeros(vtau.n_rows,vtau.n_cols); in compute_xc() 992 vtau+=vtau_wrk; in compute_xc() 1475 ret.vtaua=vtau(0,idx); in get_pot() 1476 ret.vtaub=vtau(1,idx); in get_pot() 2494 arma::rowvec vt(vtau.row(0)); in eval_force_r() [all …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | dftgrid.cpp | 389 vtau.clear(); in free() 786 vtau.zeros(1,N); in init_xc() 795 vtau.zeros(2,N); in init_xc() 840 if(std::isnan(vtau[i])) { in check_xc() 842 vtau[i]=0.0; in check_xc() 905 vtau_wrk.zeros(vtau.n_rows,vtau.n_cols); in compute_xc() 992 vtau+=vtau_wrk; in compute_xc() 1475 ret.vtaua=vtau(0,idx); in get_pot() 1476 ret.vtaub=vtau(1,idx); in get_pot() 2494 arma::rowvec vt(vtau.row(0)); in eval_force_r() [all …]
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/dports/science/octopus/octopus-10.5/src/hamiltonian/ |
H A D | vxc_inc.F90 | 31 …FLOAT, optional, intent(inout) :: vtau(:,:) !< Derivative wrt (two times kinetic ener… 307 call copy_local_to_global(l_dedtau, vtau, n_block, spin_channels, ip) 370 call distributed_allgather(distribution, vtau(:, isp)) 389 if (present(vtau) .and. mgga_withexc) vtau = vtau / M_TWO
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H A D | hamiltonian_elec.F90 | 118 FLOAT, pointer :: vtau(:,:) !< Derivative of e_XC w.r.t. tau 283 nullify(hm%vhartree, hm%vxc, hm%vtau) 293 SAFE_ALLOCATE(hm%vtau(1:gr%mesh%np, 1:hm%d%nspin)) 294 hm%vtau=M_ZERO 661 SAFE_DEALLOCATE_P(hm%vtau) 1262 call drestart_write_mesh_function(restart, filename, mesh, hm%vtau(:,isp), err) 1334 call drestart_read_mesh_function(restart, filename, mesh, hm%vtau(:,isp), err) 1568 call lalg_copy(mesh%np, hm%d%nspin, vold_tau, hm%vtau)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc_atom.F | 58 … lsd, na, nr, exc, vxc, vxg, vtau, energy_only, epr_xc, adiabatic_rescale_factor) argument 81 REAL(dp), DIMENSION(:, :, :), POINTER :: vtau local 295 vtau(:, :, 1) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor 301 vtau(:, :, 2) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor 308 vtau(:, :, 1) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc_atom.F | 58 … lsd, na, nr, exc, vxc, vxg, vtau, energy_only, epr_xc, adiabatic_rescale_factor) argument 81 REAL(dp), DIMENSION(:, :, :), POINTER :: vtau local 295 vtau(:, :, 1) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor 301 vtau(:, :, 2) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor 308 vtau(:, :, 1) = deriv_data(:, :, 1)*w(:, :)*my_adiabatic_rescale_factor
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xc_pot_saop.F | 523 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dummy, e_uniform, vtau, vxc_GLLB_h, & local 559 vxc_tmp_h, vxc_tmp_s, vtau, dummy, e_uniform, drho_h, drho_s, vxg, atom_list, & 728 weight, lsd, na, nr, exc, vxc_tmp_h, vxg, vtau) 731 weight, lsd, na, nr, exc, vxc_tmp_s, vxg, vtau) 746 weight, lsd, na, nr, exc, vxc_LB_h, vxg, vtau) 771 weight, lsd, na, nr, exc, vxc_LB_s, vxg, vtau)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xc_pot_saop.F | 520 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dummy, e_uniform, vtau, vxc_GLLB_h, & local 552 vxc_tmp_h, vxc_tmp_s, vtau, dummy, e_uniform, drho_h, drho_s, vxg, atom_list, & 712 weight, lsd, na, nr, exc, vxc_tmp_h, vxg, vtau) 715 weight, lsd, na, nr, exc, vxc_tmp_s, vxg, vtau) 730 weight, lsd, na, nr, exc, vxc_LB_h, vxg, vtau) 755 weight, lsd, na, nr, exc, vxc_LB_s, vxg, vtau)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/ |
H A D | numint.py | 513 vlapl, vtau = vxc[2:] 530 vtau = vtau.T 531 vtau = vtau[0] 532 wv = weight * (.25*vtau + vlapl) 919 vrho, vsigma, vlapl, vtau = vxc[:4] 931 wv = (.5 * .5 * weight * vtau).reshape(-1,1) 1075 vrho, vsigma, vlapl, vtau = vxc[:4] 1093 wv = (.25 * weight * vtau[:,0]).reshape(-1,1) 1097 wv = (.25 * weight * vtau[:,1]).reshape(-1,1)
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