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Searched refs:vtau (Results 1 – 25 of 143) sorted by relevance

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/dports/science/octopus/octopus-10.5/src/td/
H A Dpotential_interpolation.F90133 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 …]
H A Dpropagator_qoct.F9071 hm%vhxc, vtau = hm%vtau)
H A Dpropagator_expmid.F9068 time, dt, time - dt/M_TWO, hm%vhxc, vtau = hm%vtau)
/dports/science/elk/elk-7.2.42/src/
H A Dlibxcifc.f90220 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 …]
H A Dlibxcf90.f901223 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 …]
/dports/math/pari/pari-2.13.3/src/functions/modular_forms/
H A Dmfeval5 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}
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Dvxcgc.f9068 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(:)
H A Dscf.f9022 tau, vtau, vsic, vsicnew, vhn1, egc, relpert, noscf
41 vtaunew=vtau
136 IF ( meta ) vtau(:) = (1.0_dp-beta)*vtaunew(:)+beta*vtau(:)
H A Delsdps_paw.f9037 tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp local
66 rhoc, vgc, egc, tau, vtau, 1)
H A Dsic_correction.f9025 tau(ndmx) = 0.0_dp, vtau(ndmx) = 0.0_dp local
72 vgc, egc, tau, vtau, 1)
H A Dlschps.f90332 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)
H A Delsd.f9022 use ld1inc, only: vx, noscf, tau, vtau
82 f5(i) = f5(i) - vtau(i)*tau(i,is)*fpi*grid%r2(i)
/dports/science/libxc/libxc-5.0.0/src/
H A Dmgga.c56 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
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H A Dlibxc_master.F90628 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 …]
H A Dxc.h95 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,
H A Dxc-threshold.c32 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()
/dports/science/libxc/libxc-5.0.0/testsuite/
H A Dxc-get_data.c33 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()
H A Dxc-regression.c38 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()
/dports/science/atompaw/atompaw-4.1.1.0/src/
H A Datomdata.F9061 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)
/dports/science/py-pyscf/pyscf-2.0.1/examples/dft/
H A D24-define_xc_functional.py36 vtau = None
37 vxc = (vrho, vgamma, vlapl, vtau)
/dports/science/helfem/HelFEM-21461e9/src/diatomic/
H A Ddftgrid.cpp295 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc_libxc.F1176 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc_libxc.F1176 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 …]
/dports/science/helfem/HelFEM-21461e9/src/atomic/
H A Ddftgrid.cpp271 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/
H A Dlibxc_itrf.c88 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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