/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) 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 …]
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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/science/libxc/libxc-5.0.0/src/ |
H A D | mgga.c | 55 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 …]
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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 | 31 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()
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H A D | util.c | 266 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()
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H A D | work_mgga.c | 117 for(ii=0; ii < dim->vlapl; ii++) in work_mgga() 118 is_OK = is_OK && isfinite(vlapl[ii]); in work_mgga()
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/dports/science/libxc/libxc-5.0.0/testsuite/ |
H A D | xc-get_data.c | 32 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()
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H A D | xc-regression.c | 37 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()
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/dports/science/py-pyscf/pyscf-2.0.1/examples/dft/ |
H A D | 24-define_xc_functional.py | 35 vlapl = None 37 vxc = (vrho, vgamma, vlapl, vtau)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/ |
H A D | libxc_itrf.c | 87 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()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc_libxc.F | 1181 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc_libxc.F | 1181 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 …]
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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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/dports/science/helfem/HelFEM-21461e9/src/sadatom/ |
H A D | dftgrid.cpp | 181 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()
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H A D | dftgrid.h | 91 arma::mat vlapl; variable
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/dports/science/helfem/HelFEM-21461e9/src/atomic/ |
H A D | dftgrid.cpp | 273 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()
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H A D | dftgrid.h | 102 arma::mat vlapl; variable
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/dports/science/helfem/HelFEM-21461e9/src/diatomic/ |
H A D | dftgrid.cpp | 297 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()
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/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/ |
H A D | dft.rst | 55 vlapl = None 57 vxc = (vrho, vgamma, vlapl, vtau)
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | dftgrid.cpp | 387 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 …]
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | dftgrid.cpp | 387 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/ |
H A D | numint.py | 513 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]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/ |
H A D | test_libxc.py | 206 vlapl = None 208 vxc = (vrho, vgamma, vlapl, vtau)
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