/dports/science/octopus/octopus-10.5/src/td/ |
H A D | potential_interpolation.F90 | 133 FLOAT, optional, intent(in) :: vtau(:, :) 147 if(present(vtau)) then 151 potential_interpolation%vtau_old(ip, ispin, i) = vtau(ip, ispin) 167 FLOAT, optional, intent(in) :: vtau(:, :) 186 if(present(vtau)) then 206 FLOAT, optional, intent(in) :: vtau(:, :) 212 if(present(vtau)) then 226 FLOAT, optional, intent(inout) :: vtau(:, :) 232 if(present(vtau)) then 247 FLOAT, optional, intent(inout) :: vtau(:, :) [all …]
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H A D | propagator_qoct.F90 | 71 hm%vhxc, vtau = hm%vtau)
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H A D | propagator_expmid.F90 | 68 time, dt, time - dt/M_TWO, hm%vhxc, vtau = hm%vtau)
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/dports/science/elk/elk-7.2.42/src/ |
H A D | libxcifc.f90 | 220 allocate(vsigma(1,n),vlapl(1,n),vtau(1,n)) 222 vsigma(1,1),vlapl(1,1),vtau(1,1)) 223 deallocate(vsigma,vlapl,vtau) 238 wxup(:)=vtau(1,:); wxdn(:)=vtau(2,:) 242 vrho(1,1),vsigma(1,1),vlapl(1,1),vtau(1,1)) 246 deallocate(vrho,vsigma,vlapl,vtau) 255 allocate(vsigma(1,n),vlapl(1,n),vtau(1,n)) 257 vsigma(1,1),vlapl(1,1),vtau(1,1)) 258 deallocate(vsigma,vlapl,vtau) 272 wcup(:)=vtau(1,:); wcdn(:)=vtau(2,:) [all …]
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H A D | libxcf90.f90 | 1223 real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) local 1295 real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) local 1305 real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) local 1321 real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) local 1976 real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) local 2024 real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) local 2036 real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) local 2055 real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) local 2077 real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) local 2089 real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) local [all …]
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/dports/math/pari/pari-2.13.3/src/functions/modular_forms/ |
H A D | mfeval | 5 Help: mfeval(mf,F,vtau): computes the numerical value of the modular form F 6 at the point vtau or the vector vtau of points in the completed 9 to \var{mf}, at the complex number \kbd{vtau} or the vector \kbd{vtau}
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
H A D | vxcgc.f90 | 68 tau, vtau, iflag ) argument 89 real(DP), intent(out):: vtau(mesh) local 147 vtau(:) = 0.0_dp 163 vtau(i) = v3x+v3c 168 vtau(i)=0.0_dp 230 IF ( dft_is_meta() ) vtau(:) = e2*vtau(:)
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H A D | scf.f90 | 22 tau, vtau, vsic, vsicnew, vhn1, egc, relpert, noscf 41 vtaunew=vtau 136 IF ( meta ) vtau(:) = (1.0_dp-beta)*vtaunew(:)+beta*vtau(:)
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H A D | elsdps_paw.f90 | 37 tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp local 66 rhoc, vgc, egc, tau, vtau, 1)
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H A D | sic_correction.f90 | 25 tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp local 72 vgc, egc, tau, vtau, 1)
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H A D | lschps.f90 | 332 real(DP), INTENT(in) :: v(grid%mesh), vtau(grid%mesh) local 420 CALL derV(mmax,al,grid%r,vtau,dvtau) 455 mvt=1.0_dp/(1.0_dp+0.5_dp*vtau(i)) 473 fac1=1.0_dp+0.5_dp*vtau(1) 477 u(i) = grid%r(i)**gamma*exp(alpha)*(1+0.5_dp*vtau(i))**fact2 480 fac1=(1.0_dp+0.5*vtau(i+1)) 512 fac1=0.5_dp*dvtau(nin)/(1.0_dp+mm*0.5_dp*vtau(nin)) 514 alpha=1.0_dp+mm*0.5_dp*vtau(nin)
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H A D | elsd.f90 | 22 use ld1inc, only: vx, noscf, tau, vtau 82 f5(i) = f5(i) - vtau(i)*tau(i,is)*fpi*grid%r2(i)
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/dports/science/libxc/libxc-5.0.0/src/ |
H A D | mgga.c | 56 assert(vtau != NULL); in xc_mgga() 62 libxc_memset(vtau, 0, dim->vtau *np*sizeof(double)); in xc_mgga() 250 double *zk, double *vrho, double *vsigma, double *vlapl, double *vtau) in xc_mgga_exc_vxc() argument 252 xc_mgga(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, in xc_mgga_exc_vxc() 269 xc_mgga(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, in xc_mgga_exc_vxc_fxc() 283 double *vrho, double *vsigma, double *vlapl, double *vtau, in xc_mgga_vxc_fxc() argument 287 xc_mgga(p, np, rho, sigma, lapl, tau, NULL, vrho, vsigma, vlapl, vtau, in xc_mgga_vxc_fxc() 311 xc_mgga(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, in xc_mgga_exc_vxc_fxc_kxc() 337 xc_mgga(p, np, rho, sigma, lapl, tau, NULL, vrho, vsigma, vlapl, vtau, in xc_mgga_vxc_fxc_kxc() 355 double *vrho, double *vsigma, double *vlapl, double *vtau) in xc_mgga_vxc() argument [all …]
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H A D | libxc_master.F90 | 628 real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) local 659 real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) local 669 real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) local 685 real(c_double), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) local 700 real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) local 710 real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) local 726 real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) local 1430 real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) local 1432 call xc_mgga_vxc(p%ptr, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau) 1442 real(c_double), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) local [all …]
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H A D | xc.h | 95 P_ vrho, P_ vsigma, P_ vlapl, P_ vtau, \ 266 double *zk, double *vrho, double *vsigma, double *vlapl, double *vtau); 273 double *vrho, double *vsigma, double *vlapl, double *vtau); 281 double *zk, double *vrho, double *vsigma, double *vlapl, double *vtau, 291 double *vrho, double *vsigma, double *vlapl, double *vtau, 312 double *zk, double *vrho, double *vsigma, double *vlapl, double *vtau, 329 double *vrho, double *vsigma, double *vlapl, double *vtau,
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H A D | xc-threshold.c | 32 double vtau[2]; /* vtaua, vtaub */ member 70 xc_values->vtau[i] = 0; in init_values() 233 printf(" % 10.2e", values->vtau[0]); in print_values() 234 if (func->nspin == 2) printf(" % 10.2e", values->vtau[1]); in print_values() 369 pvtau = values.vtau; in main()
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/dports/science/libxc/libxc-5.0.0/testsuite/ |
H A D | xc-get_data.c | 33 double vtau[2]; /* vtaua, vtaub */ member 80 xc_values->vtau[i] = 0; in init_values() 130 xc->vtau[0], xc->vtau[1]); in print_values() 214 pvtau = xc.vtau; in main()
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H A D | xc-regression.c | 38 double *vtau; member 62 data->vtau = NULL; in allocate_memory() 89 data->vtau = (double*) libxc_calloc(data->n, sizeof(double)); in allocate_memory() 125 data->vtau = (double*) libxc_calloc(2*data->n, sizeof(double)); in allocate_memory() 167 FREE_NULL(val->vtau); in free_memory() 403 xc_mgga(&func, d.n, d.rho, d.sigma, d.lapl, d.tau, zk, vrho, d.vsigma, d.vlapl, d.vtau, in main() 516 print2(out, d.vtau, 2 * i); in main() 524 print1(out, d.vtau, i); in main()
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/dports/science/atompaw/atompaw-4.1.1.0/src/ |
H A D | atomdata.F90 | 61 REAL(8), POINTER :: vtau(:) => null() !for meta-gga component 231 ALLOCATE(Pot%rv(n),Pot%rvn(n),Pot%rvh(n),Pot%rvx(n),Pot%vtau(n),stat=ok) 233 Pot%rv=0.d0;Pot%rvn=0.d0;Pot%rvh=0.d0;Pot%rvx=0.d0;Pot%vtau=0.d0 243 IF (ASSOCIATED(Pot%vtau)) DEALLOCATE(Pot%vtau) 268 CPot%vtau(1:n)=SPot%vtau(1:n)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/dft/ |
H A D | 24-define_xc_functional.py | 36 vtau = None 37 vxc = (vrho, vgamma, vlapl, vtau)
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/dports/science/helfem/HelFEM-21461e9/src/diatomic/ |
H A D | dftgrid.cpp | 295 vtau.zeros(1,N); in init_xc() 304 vtau.zeros(2,N); in init_xc() 348 for(arma::uword i=0;i<vtau.n_elem;i++) in check_xc() 349 if(!std::isfinite(vtau[i])) { in check_xc() 351 vtau[i]=0.0; in check_xc() 413 vtau_wrk.zeros(vtau.n_rows,vtau.n_cols); in compute_xc() 491 vtau+=vtau_wrk; in compute_xc() 505 vtau.save("vtau"+info+".dat",arma::raw_ascii); in save() 572 arma::rowvec vt(vtau.row(0)); in eval_Fxc() 648 arma::rowvec vt_a(vtau.row(0)); in eval_Fxc() [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc_libxc.F | 1176 vsigma, vtau local 1376 e_tau(ii) = e_tau(ii) + sc*vtau(1) 1398 e_tau(ii) = e_tau(ii) + sc*vtau(1) 1460 e_tau(ii) = e_tau(ii) + sc*vtau(1) 1628 vtau local 2020 e_tau_a(ii) = e_tau_a(ii) + sc*vtau(1, 1) 2021 e_tau_b(ii) = e_tau_b(ii) + sc*vtau(2, 1) 2067 e_tau_a(ii) = e_tau_a(ii) + sc*vtau(1, 1) 2068 e_tau_b(ii) = e_tau_b(ii) + sc*vtau(2, 1) 2228 e_tau_a(ii) = e_tau_a(ii) + sc*vtau(1, 1) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc_libxc.F | 1176 vsigma, vtau local 1376 e_tau(ii) = e_tau(ii) + sc*vtau(1) 1398 e_tau(ii) = e_tau(ii) + sc*vtau(1) 1460 e_tau(ii) = e_tau(ii) + sc*vtau(1) 1628 vtau local 2019 e_tau_a(ii) = e_tau_a(ii) + sc*vtau(1, 1) 2020 e_tau_b(ii) = e_tau_b(ii) + sc*vtau(2, 1) 2066 e_tau_a(ii) = e_tau_a(ii) + sc*vtau(1, 1) 2067 e_tau_b(ii) = e_tau_b(ii) + sc*vtau(2, 1) 2227 e_tau_a(ii) = e_tau_a(ii) + sc*vtau(1, 1) [all …]
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/dports/science/helfem/HelFEM-21461e9/src/atomic/ |
H A D | dftgrid.cpp | 271 vtau.zeros(1,N); in init_xc() 280 vtau.zeros(2,N); in init_xc() 324 for(arma::uword i=0;i<vtau.n_elem;i++) in check_xc() 325 if(!std::isfinite(vtau[i])) { in check_xc() 327 vtau[i]=0.0; in check_xc() 389 vtau_wrk.zeros(vtau.n_rows,vtau.n_cols); in compute_xc() 464 vtau+=vtau_wrk; in compute_xc() 537 arma::rowvec vt(vtau.row(0)); in eval_Fxc() 613 arma::rowvec vt_a(vtau.row(0)); in eval_Fxc() 620 arma::rowvec vt_b(vtau.row(1)); in eval_Fxc()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/ |
H A D | libxc_itrf.c | 88 double *vtau = NULL; in _eval_xc() local 251 vtau = vlapl + np * 2; // np*2 in _eval_xc() 267 vxc, vsigma, vlapl, vtau, in _eval_xc() 272 vxc, vsigma, vlapl, vtau, in _eval_xc() 294 vtau = vlapl + np; in _eval_xc() 309 vxc, vsigma, vlapl, vtau, in _eval_xc() 314 vxc, vsigma, vlapl, vtau, in _eval_xc()
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