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Searched refs:vlapl (Results 1 – 25 of 96) sorted by relevance

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/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)
237 dxdg2u(:)=vlapl(1,:); dxdg2d(:)=vlapl(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)
271 dcdg2u(:)=vlapl(1,:); dcdg2d(:)=vlapl(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/science/libxc/libxc-5.0.0/src/
H A Dmgga.c55 assert(vlapl != NULL); in xc_mgga()
61 libxc_memset(vlapl, 0, dim->vlapl *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 …]
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.c31 double vlapl[2]; /* vlapla, vlaplb */ member
69 xc_values->vlapl[i] = 0; in init_values()
231 printf(" % 10.2e", values->vlapl[0]); in print_values()
232 if (func->nspin == 2) printf(" % 10.2e", values->vlapl[1]); in print_values()
368 pvlapl = values.vlapl; in main()
H A Dutil.c266 dim->lapl = dim->vlapl = nspin; in internal_counters_set_mgga()
531 *vlapl += pos*dim->vlapl + offset; in internal_counters_mgga_random()
625 *vlapl += dim->vlapl + offset; in internal_counters_mgga_next()
719 *vlapl -= dim->vlapl + offset; in internal_counters_mgga_prev()
H A Dwork_mgga.c117 for(ii=0; ii < dim->vlapl; ii++) in work_mgga()
118 is_OK = is_OK && isfinite(vlapl[ii]); in work_mgga()
/dports/science/libxc/libxc-5.0.0/testsuite/
H A Dxc-get_data.c32 double vlapl[2]; /* vlapla, vlaplb */ member
79 xc_values->vlapl[i] = 0; in init_values()
129 xc->vlapl[0], xc->vlapl[1], in print_values()
213 pvlapl = xc.vlapl; in main()
H A Dxc-regression.c37 double *vlapl; member
61 data->vlapl = NULL; in allocate_memory()
88 data->vlapl = (double*) libxc_calloc(data->n, sizeof(double)); in allocate_memory()
124 data->vlapl = (double*) libxc_calloc(2*data->n, sizeof(double)); in allocate_memory()
166 FREE_NULL(val->vlapl); in free_memory()
184 FREE_NULL(val->vlapl); in drop_laplacian()
403 xc_mgga(&func, d.n, d.rho, d.sigma, d.lapl, d.tau, zk, vrho, d.vsigma, d.vlapl, d.vtau, in main()
515 plapl2(out, d.vlapl, 2 * i); in main()
523 plapl1(out, d.vlapl, i); in main()
/dports/science/py-pyscf/pyscf-2.0.1/examples/dft/
H A D24-define_xc_functional.py35 vlapl = None
37 vxc = (vrho, vgamma, vlapl, vtau)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/
H A Dlibxc_itrf.c87 double *vlapl = NULL; in _eval_xc() local
250 vlapl = vsigma + np * 3; in _eval_xc()
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()
293 vlapl = vsigma + np; 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()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc_libxc.F1181 vlapl = 0.0_dp
1375 e_laplace_rho(ii) = e_laplace_rho(ii) + sc*vlapl(1)
1397 e_laplace_rho(ii) = e_laplace_rho(ii) + sc*vlapl(1)
1459 e_laplace_rho(ii) = e_laplace_rho(ii) + sc*vlapl(1)
1636 vlapl(1, 1) = 0.0_dp
1637 vlapl(2, 1) = 0.0_dp
2018 e_laplace_rhoa(ii) = e_laplace_rhoa(ii) + sc*vlapl(1, 1)
2019 e_laplace_rhob(ii) = e_laplace_rhob(ii) + sc*vlapl(2, 1)
2050 vlapl(1, 1), vtau(1, 1))
2097 vlapl(1, 1), vtau(1, 1))
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc_libxc.F1181 vlapl = 0.0_dp
1375 e_laplace_rho(ii) = e_laplace_rho(ii) + sc*vlapl(1)
1397 e_laplace_rho(ii) = e_laplace_rho(ii) + sc*vlapl(1)
1459 e_laplace_rho(ii) = e_laplace_rho(ii) + sc*vlapl(1)
2017 e_laplace_rhoa(ii) = e_laplace_rhoa(ii) + sc*vlapl(1, 1)
2018 e_laplace_rhob(ii) = e_laplace_rhob(ii) + sc*vlapl(2, 1)
2049 vlapl(1, 1), vtau(1, 1))
2064 e_laplace_rhoa(ii) = e_laplace_rhoa(ii) + sc*vlapl(1, 1)
2065 e_laplace_rhob(ii) = e_laplace_rhob(ii) + sc*vlapl(2, 1)
2096 vlapl(1, 1), vtau(1, 1))
[all …]
/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,
/dports/science/helfem/HelFEM-21461e9/src/sadatom/
H A Ddftgrid.cpp181 vlapl.zeros(1,N); in init_xc()
190 vlapl.zeros(2,N); in init_xc()
236 vlapl_wrk.zeros(vlapl.n_rows,vlapl.n_cols); in compute_xc()
307 vlapl+=vlapl_wrk; in compute_xc()
H A Ddftgrid.h91 arma::mat vlapl; variable
/dports/science/helfem/HelFEM-21461e9/src/atomic/
H A Ddftgrid.cpp273 vlapl.zeros(1,N); in init_xc()
282 vlapl.zeros(2,N); in init_xc()
317 for(arma::uword i=0;i<vlapl.n_elem;i++) in check_xc()
318 if(!std::isfinite(vlapl[i])) { in check_xc()
320 vlapl[i]=0.0; in check_xc()
391 vlapl_wrk.zeros(vlapl.n_rows,vlapl.n_cols); in compute_xc()
462 vlapl+=vlapl_wrk; in compute_xc()
H A Ddftgrid.h102 arma::mat vlapl; variable
/dports/science/helfem/HelFEM-21461e9/src/diatomic/
H A Ddftgrid.cpp297 vlapl.zeros(1,N); in init_xc()
306 vlapl.zeros(2,N); in init_xc()
341 for(arma::uword i=0;i<vlapl.n_elem;i++) in check_xc()
342 if(!std::isfinite(vlapl[i])) { in check_xc()
344 vlapl[i]=0.0; in check_xc()
415 vlapl_wrk.zeros(vlapl.n_rows,vlapl.n_cols); in compute_xc()
489 vlapl+=vlapl_wrk; in compute_xc()
/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/
H A Ddft.rst55 vlapl = None
57 vxc = (vrho, vgamma, vlapl, vtau)
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Ddftgrid.cpp387 vlapl.clear(); in free()
788 vlapl.zeros(1,N); in init_xc()
797 vlapl.zeros(2,N); in init_xc()
833 if(std::isnan(vlapl[i])) { in check_xc()
835 vlapl[i]=0.0; in check_xc()
907 vlapl_wrk.zeros(vlapl.n_rows,vlapl.n_cols); in compute_xc()
990 vlapl+=vlapl_wrk; in compute_xc()
1484 ret.vlapla=vlapl(0,idx); in get_pot()
1485 ret.vlaplb=vlapl(1,idx); in get_pot()
2495 arma::rowvec vl(vlapl.row(0)); in eval_force_r()
[all …]
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Ddftgrid.cpp387 vlapl.clear(); in free()
788 vlapl.zeros(1,N); in init_xc()
797 vlapl.zeros(2,N); in init_xc()
833 if(std::isnan(vlapl[i])) { in check_xc()
835 vlapl[i]=0.0; in check_xc()
907 vlapl_wrk.zeros(vlapl.n_rows,vlapl.n_cols); in compute_xc()
990 vlapl+=vlapl_wrk; in compute_xc()
1484 ret.vlapla=vlapl(0,idx); in get_pot()
1485 ret.vlaplb=vlapl(1,idx); in get_pot()
2495 arma::rowvec vl(vlapl.row(0)); in eval_force_r()
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/
H A Dnumint.py513 vlapl, vtau = vxc[2:]
515 if vlapl is None:
516 vlapl = 0
520 vlapl = vlapl.T
521 vlapl = vlapl[0]
525 aow = _scale_ao(ao2, .5 * weight * vlapl, out=aow)
532 wv = weight * (.25*vtau + vlapl)
919 vrho, vsigma, vlapl, vtau = vxc[:4]
1075 vrho, vsigma, vlapl, vtau = vxc[:4]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/
H A Dtest_libxc.py206 vlapl = None
208 vxc = (vrho, vgamma, vlapl, vtau)

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