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Searched refs:vtau (Results 26 – 50 of 143) sorted by relevance

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/dports/math/polymake/polymake-4.5/bundled/atint/apps/tropical/src/
H A Dirreducible.cc106 Matrix<Rational> vtau = rays.minor(codim_1_faces.row(*nc),All) / linspace;
107 if (rank(vtau/lsum) > rank(vtau))
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Dv_of_rho_at.f9026 tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp local
79 vgc, egc, tau, vtau, iflag)
H A Dld1_setup.f9019 nbeta, lloc, nsloc, etot, etot0, etots0, vxt, tau, vtau, &
168 vtau=0.0_dp
H A Dnew_potential.f9020 use ld1inc, only : nwf, vx, vxc, exc, excgga, tau, vtau
103 vgc, egc, tau, vtau, iflag)
H A Delsdps.f9047 tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp local
81 rhoc, vgc, egc, tau, vtau, 1)
/dports/science/helfem/HelFEM-21461e9/src/sadatom/
H A Ddftgrid.cpp179 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()
/dports/science/libxc/libxc-5.0.0/src/
H A Dutil.c267 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()
H A Dwork_mgga.c119 for(ii=0; ii < dim->vtau; ii++) in work_mgga()
120 is_OK = is_OK && isfinite(vtau[ii]); in work_mgga()
/dports/science/atompaw/atompaw-4.1.1.0/src/
H A Dlibxc_tools.c212 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,
H A Dlibxc_mod.F90207 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
H A Dexcor.F90470 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
/dports/science/octopus/octopus-10.5/src/system/
H A Dv_ks.F90106 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)
/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/
H A Ddft.rst56 vtau = None
57 vxc = (vrho, vgamma, vlapl, vtau)
/dports/science/octopus/octopus-10.5/src/td/
H A Dpropagator.F90481 hm%vhxc, vtau = hm%vtau)
526 hm%vhxc, vtau = hm%vtau)
H A Dpropagator_etrs.F90325 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))
H A Dpropagator_cn.F90119 time, dt, time -dt/M_TWO, hm%vhxc, vtau = hm%vtau)
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Ddftgrid.cpp389 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 …]
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Ddftgrid.cpp389 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 …]
/dports/science/octopus/octopus-10.5/src/hamiltonian/
H A Dvxc_inc.F9031 …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
H A Dhamiltonian_elec.F90118 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc_atom.F58 … 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
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc_atom.F58 … 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxc_pot_saop.F523 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxc_pot_saop.F520 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/
H A Dnumint.py513 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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