/dports/science/libvdwxc/libvdwxc-b1e0dd854310410012d05daf4c6661b49f31b2ab/src/ |
H A D | q0test2.c | 21 double rho_up = 0.85, rho_dn = 0.35; in main() local 22 double rho = rho_up + rho_dn; in main() 23 double zeta = (rho_up - rho_dn) / rho; in main() 56 vdwxc_compute_lda_spin(rho_up, rho_dn, &eps_spin, &v_up, &v_dn); in main() 60 vdwxc_compute_lda_spin(rho_up - drho, rho_dn, &espin1, &tmp, &tmp); in main() 61 vdwxc_compute_lda_spin(rho_up + drho, rho_dn, &espin2, &tmp, &tmp); in main() 72 vdwxc_compute_lda_spin(rho_up, rho_dn - drho, &espin1, &tmp, &tmp); in main() 73 vdwxc_compute_lda_spin(rho_up, rho_dn + drho, &espin2, &tmp, &tmp); in main() 117 vdwxc_compute_q0x_spin(Z_ab, rho_up, rho_dn, sigma_up, sigma_dn, in main() 125 vdwxc_compute_q0x_spin(Z_ab, rho_up - drho, rho_dn, sigma_up, sigma_dn, in main() [all …]
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H A D | vdw_q0.c | 228 double rho = rho_up + rho_dn; in vdwxc_compute_q0x_spin() 235 if(rho_up > RHOCUT / 2) { in vdwxc_compute_q0x_spin() 268 *q0xt = (rho_up * q0x_2up + rho_dn * q0x_2dn) / rho; in vdwxc_compute_q0x_spin() 271 *dq0xtdrho_dn = (rho_up * (q0x_2dn - q0x_2up) in vdwxc_compute_q0x_spin() 273 *dq0xtdsigma_up = 4.0 * rho_up / rho * dq0xdsigma_2up; in vdwxc_compute_q0x_spin() 332 double rho_up, double rho_dn, in vdwxc_compute_q0_spin() argument 340 if(rho_up + rho_dn < RHOCUT) { in vdwxc_compute_q0_spin() 349 rho_up = fmax(rho_up, RHOCUT / 2.0); in vdwxc_compute_q0_spin() 351 double rho = rho_up + rho_dn; in vdwxc_compute_q0_spin() 353 vdwxc_compute_q0x_spin(Z_ab, rho_up, rho_dn, in vdwxc_compute_q0_spin() [all …]
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H A D | vdw_q0.h | 11 void vdwxc_compute_q0x_spin(double Z_ab, double rho_up, double rho_dn, 17 double rho_up, double rho_dn,
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H A D | vdw_core.c | 399 double *rho_up, double *rho_dn, in vdwxc_compute_thetas_spin() argument 410 double rho = (*rho_up) + (*rho_dn); in vdwxc_compute_thetas_spin() 413 rho_up++; in vdwxc_compute_thetas_spin() 437 data->rho_up, data->rho_dn, data->q0_g, in vdwxc_calculate_thetas() 520 data->rho_up, data->q0_g, in vdwxc_potential() 553 vdwxc_writefile("libvdwxc.rho_up.dat", data->Ng, data->rho_up); in vdwxc_dump() 576 data->rho_up, data->rho_dn, in vdwxc_calculate_q0_anyspin() 641 assert(data->rho_up != NULL); in vdwxc_check_convenience_pointers() 661 data->rho_up = NULL; in vdwxc_nullify_convenience_pointers() 739 data->rho_up = rho_up_g; in vdwxc_calculate_spin()
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | xc_vdW_scale_mod.f90 | 262 real(dp), allocatable :: rho_up(:) ! This is the just the up valence charge. local 293 allocate( rho_up(dfftp%nnr), rho_down(dfftp%nnr) ) 304 rho_up = ( rho%of_r(:,1) + rho%of_r(:,2) + rho_core(:) ) * 0.5_dp 306 total_rho = rho_up + rho_down 309 rho_up = total_rho*0.5D0 310 rho_down = rho_up 318 call fft_gradient_r2r (dfftp, rho_up, g, grad_rho_up) 330 CALL get_q0cc_on_grid_spin (cc,lecnl_qx,total_rho, rho_up, rho_down, & 345 total_rho, rho_up, rho_down ) 492 SUBROUTINE get_q0cc_on_grid_spin (cc,lecnl_qx,total_rho, rho_up, rho_down, grad_rho, & argument [all …]
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/dports/science/qbox/qbox-public-rel1_73_3/src/ |
H A D | B3LYPFunctional.cpp | 66 rho_up = &rhoe[0][0]; in B3LYPFunctional() 107 assert( rho_up != 0 ); in setxc() 132 excb3lyp_sp(rho_up[i],rho_dn[i],grad_up2,grad_dn2,grad_up_grad_dn, in setxc() 184 void B3LYPFunctional::excb3lyp_sp(double rho_up, double rho_dn, in excb3lyp_sp() argument 208 VWNFunctional::exvwn_sp(rho_up,rho_dn,ex_lda,vx_lda_up,vx_lda_dn); in excb3lyp_sp() 209 VWNFunctional::ecvwn_sp(rho_up,rho_dn,ec_lda,vc_lda_up,vc_lda_dn); in excb3lyp_sp() 210 BLYPFunctional::exb88_sp(rho_up,rho_dn,grad_up2,grad_dn2,grad_up_grad_dn, in excb3lyp_sp() 213 BLYPFunctional::eclyp_sp(rho_up,rho_dn,grad_up2,grad_dn2,grad_up_grad_dn, in excb3lyp_sp()
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H A D | BLYPFunctional.cpp | 64 rho_up = &rhoe[0][0]; in BLYPFunctional() 112 assert( rho_up != 0 ); in setxc() 259 void BLYPFunctional::exb88_sp(double rho_up, double rho_dn, in exb88_sp() argument 273 if ( rho_up < 1.e-10 && rho_dn < 1.e-10 ) return; in exb88_sp() 290 if ( rho_up > 1.e-10 ) in exb88_sp() 292 const double& rha = rho_up; in exb88_sp() 339 void BLYPFunctional::eclyp_sp(double rho_up, double rho_dn, in eclyp_sp() argument 353 if ( rho_up < 1.e-10 && rho_dn < 1.e-10 ) return; in eclyp_sp() 354 if ( rho_up + rho_dn < 1.e-10 ) return; in eclyp_sp() 355 if ( rho_up < 0.0 ) rho_up = 0.0; in eclyp_sp() [all …]
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H A D | BHandHLYPFunctional.cpp | 65 rho_up = &rhoe[0][0]; in BHandHLYPFunctional() 106 assert( rho_up != 0 ); in setxc() 131 excbhandhlyp(rho_up[i],rho_dn[i],grad_up2,grad_dn2,grad_up_grad_dn, in setxc() 171 void BHandHLYPFunctional::excbhandhlyp(double rho_up, double rho_dn, in excbhandhlyp() argument 192 BLYPFunctional::exb88_sp(rho_up,rho_dn,grad_up2,grad_dn2,grad_up_grad_dn, in excbhandhlyp() 195 BLYPFunctional::eclyp_sp(rho_up,rho_dn,grad_up2,grad_dn2,grad_up_grad_dn, in excbhandhlyp()
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H A D | PBEFunctional.cpp | 68 rho_up = &rhoe[0][0]; in PBEFunctional() 108 assert( rho_up != 0 ); in setxc() 136 excpbe_sp(rho_up[i],rho_dn[i],grad_up,grad_dn,grad,&exc_up[i],&exc_dn[i], in setxc() 283 void PBEFunctional::excpbe_sp(double rho_up, double rho_dn, in excpbe_sp() argument 319 if ( rho_up < 1.e-18 && rho_dn < 1.e-18 ) in excpbe_sp() 329 if ( rho_up > 1.e-18 ) in excpbe_sp() 331 double tworho = 2.0 * rho_up; in excpbe_sp() 384 if ( rho_up < 1.e-18 ) rho_up=0.0; in excpbe_sp() 399 double rhotot = rho_up + rho_dn; in excpbe_sp() 402 double zet = ( rho_up - rho_dn ) / rhotot; in excpbe_sp()
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H A D | XCFunctional.h | 66 const double *rho, *rho_up, *rho_dn; 85 rho = rho_up = rho_dn = 0; in XCFunctional()
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H A D | BLYPFunctional.h | 42 static void exb88_sp(double rho_up, double rho_dn, 46 static void eclyp_sp(double rho_up, double rho_dn,
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H A D | SCANFunctional.cpp | 76 rho_up = &rhoe[0][0]; in SCANFunctional() 122 assert( rho_up != 0 ); in setxc() 153 excSCAN_sp(rho_up[i],rho_dn[i],grad_up,grad_dn,grad,tau_up[i],tau_dn[i], in setxc() 557 if ( rho_up < 1.e-18 && rho_dn < 1.e-18 ) in excSCAN_sp() 573 if ( rho_up > 1.e-18 ) in excSCAN_sp() 575 double tworhoup = 2.0 * rho_up; in excSCAN_sp() 782 if ( rho_up < 0.0 ) rho_up = -rho_up; in excSCAN_sp() 785 if (rho_up < 1.e-18 ) rho_up = 0.0; in excSCAN_sp() 794 rhotot = rho_up + rho_dn; in excSCAN_sp() 799 zeta = (rho_up - rho_dn) / rhotot; in excSCAN_sp() [all …]
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H A D | HSEFunctional.cpp | 89 rho_up = &rhoe[0][0]; in HSEFunctional() 781 void PBE_correlation_sp(const double rho_up, const double rho_dn, in PBE_correlation_sp() argument 790 const double rh_up = ( rho_up < 1.e-18 ) ? 0.0 : rho_up; in PBE_correlation_sp() 929 assert(rho_up != 0); in setxc() 964 HSE_exchange(2.0 * rho_up[i],2.0 * grad_up,1 - x_coeff_,omega,&ex_up, in setxc() 968 PBE_correlation_sp(rho_up[i],rho_dn[i],grad_up,grad_dn,grad,&ec,&vc1_up, in setxc()
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H A D | RSHFunctional.cpp | 98 rho_up = &rhoe[0][0]; in RSHFunctional() 788 void RSHFunctional::PBE_correlation_sp(const double rho_up, const double rho_dn, in PBE_correlation_sp() argument 797 const double rh_up = ( rho_up < 1.e-18 ) ? 0.0 : rho_up; in PBE_correlation_sp() 936 assert(rho_up != 0); in setxc() 971 RSH_exchange(2.0 * rho_up[i],2.0 * grad_up,1 - x_coeff_,omega,&ex_up, in setxc() 975 PBE_correlation_sp(rho_up[i],rho_dn[i],grad_up,grad_dn,grad,&ec,&vc1_up, in setxc()
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H A D | VWNFunctional.cpp | 51 assert(rho_up != 0); in setxc() 60 exvwn_sp(rho_up[ir],rho_dn[ir],ex,vx_up,vx_dn); in setxc() 61 ecvwn_sp(rho_up[ir],rho_dn[ir],ec,vc_up,vc_dn); in setxc()
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H A D | LDAFunctional.cpp | 44 assert(rho_up != 0); in setxc() 58 double roe_up = rho_up[ir]; in setxc()
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcaotddft/ |
H A D | timedensitymatrix.py | 23 rho_up = self.ksd.transform(rho_uMM) 26 np.save(fpath, rho_up[0])
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H A D | ksdecomposition.py | 367 rho_up = [rho_p] 368 return rho_up 396 def get_dipole_moment_contributions(self, rho_up): argument 397 assert len(rho_up) == 1, 'K-points not implemented' 399 rho_p = rho_up[u] 403 def get_dipole_moment(self, rho_up): argument 404 assert len(rho_up) == 1, 'K-points not implemented' 406 rho_p = rho_up[u] 410 def get_density(self, wfs, rho_up, density='comp'): argument 417 assert len(rho_up) == 1, 'K-points not implemented' [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | xc_vdW_DF.f90 | 615 rho_up = ( rho_valence(:,1) + rho_valence(:,2) + rho_core(:) )*0.5D0 617 total_rho = rho_up + rho_down 620 rho_up = total_rho*0.5D0 621 rho_down = rho_up 630 CALL fft_gradient_r2r (dfftp, rho_up, g, grad_rho_up) 643 CALL get_q0_on_grid_spin (total_rho, rho_up, rho_down, grad_rho, & 909 up = rho_up(i_grid) 1692 real(dp), allocatable :: rho_up(:) ! local 1749 allocate( rho_up(dfftp%nnr), rho_down(dfftp%nnr) ) 1777 call fft_gradient_r2r (dfftp, rho_up, g, grad_rho_up) [all …]
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/dports/math/dune-alugrid/dune-alugrid-08c6496d4d4a33df6456c3b402182f353dc2e76d/examples/communication/ |
H A D | problem-euler.hh | 814 double rho_um[dim], rho_up[dim]; in num_flux_HLLC() local 816 rotate( normal, Up+1, rho_up ); in num_flux_HLLC() 824 up[i] = rho_up[i] / rhop; in num_flux_HLLC() 826 Ekinp += rho_up[i] * up[i]; in num_flux_HLLC() 862 g[0] = rho_up[0]; in num_flux_HLLC() 865 guj[i] = rho_up[i]*up[0]; in num_flux_HLLC() 888 g[0] = rho_up[0] + rhop*(tmpp-sp); in num_flux_HLLC() 891 guj[i] = rho_up[i]*up[0] + rhop*up[i]*tmpp - sp*rho_up[i]; in num_flux_HLLC()
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/dports/math/dune-alugrid/dune-alugrid-08c6496d4d4a33df6456c3b402182f353dc2e76d/examples/loadbalance/ |
H A D | problem-euler.hh | 814 double rho_um[dim], rho_up[dim]; in num_flux_HLLC() local 816 rotate( normal, Up+1, rho_up ); in num_flux_HLLC() 824 up[i] = rho_up[i] / rhop; in num_flux_HLLC() 826 Ekinp += rho_up[i] * up[i]; in num_flux_HLLC() 862 g[0] = rho_up[0]; in num_flux_HLLC() 865 guj[i] = rho_up[i]*up[0]; in num_flux_HLLC() 888 g[0] = rho_up[0] + rhop*(tmpp-sp); in num_flux_HLLC() 891 guj[i] = rho_up[i]*up[0] + rhop*up[i]*tmpp - sp*rho_up[i]; in num_flux_HLLC()
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/dports/math/dune-alugrid/dune-alugrid-08c6496d4d4a33df6456c3b402182f353dc2e76d/examples/callback/ |
H A D | problem-euler.hh | 814 double rho_um[dim], rho_up[dim]; in num_flux_HLLC() local 816 rotate( normal, Up+1, rho_up ); in num_flux_HLLC() 824 up[i] = rho_up[i] / rhop; in num_flux_HLLC() 826 Ekinp += rho_up[i] * up[i]; in num_flux_HLLC() 862 g[0] = rho_up[0]; in num_flux_HLLC() 865 guj[i] = rho_up[i]*up[0]; in num_flux_HLLC() 888 g[0] = rho_up[0] + rhop*(tmpp-sp); in num_flux_HLLC() 891 guj[i] = rho_up[i]*up[0] + rhop*up[i]*tmpp - sp*rho_up[i]; in num_flux_HLLC()
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/dports/math/dune-alugrid/dune-alugrid-08c6496d4d4a33df6456c3b402182f353dc2e76d/examples/ |
H A D | problem-euler.hh | 814 double rho_um[dim], rho_up[dim]; in num_flux_HLLC() local 816 rotate( normal, Up+1, rho_up ); in num_flux_HLLC() 824 up[i] = rho_up[i] / rhop; in num_flux_HLLC() 826 Ekinp += rho_up[i] * up[i]; in num_flux_HLLC() 862 g[0] = rho_up[0]; in num_flux_HLLC() 865 guj[i] = rho_up[i]*up[0]; in num_flux_HLLC() 888 g[0] = rho_up[0] + rhop*(tmpp-sp); in num_flux_HLLC() 891 guj[i] = rho_up[i]*up[0] + rhop*up[i]*tmpp - sp*rho_up[i]; in num_flux_HLLC()
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/dports/math/dune-alugrid/dune-alugrid-08c6496d4d4a33df6456c3b402182f353dc2e76d/examples/testEfficiency/ |
H A D | problem-euler.hh | 814 double rho_um[dim], rho_up[dim]; in num_flux_HLLC() local 816 rotate( normal, Up+1, rho_up ); in num_flux_HLLC() 824 up[i] = rho_up[i] / rhop; in num_flux_HLLC() 826 Ekinp += rho_up[i] * up[i]; in num_flux_HLLC() 862 g[0] = rho_up[0]; in num_flux_HLLC() 865 guj[i] = rho_up[i]*up[0]; in num_flux_HLLC() 888 g[0] = rho_up[0] + rhop*(tmpp-sp); in num_flux_HLLC() 891 guj[i] = rho_up[i]*up[0] + rhop*up[i]*tmpp - sp*rho_up[i]; in num_flux_HLLC()
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/lcaotddft/ |
H A D | test_molecule.py | 197 rho_up = ksd.transform(rho_uMM) 198 rho_iwp[i, w, :] = rho_up[0] 286 rho_up = ksd.transform(rho_uMM, broadcast=True) 287 rho_g = ksd.get_density(fdm.dmat.wfs, [rho_up[0].real]) \ 288 + 1j * ksd.get_density(fdm.dmat.wfs, [rho_up[0].imag])
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