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/dports/science/libvdwxc/libvdwxc-b1e0dd854310410012d05daf4c6661b49f31b2ab/src/
H A Dq0test2.c21 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 …]
H A Dvdw_q0.c228 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 …]
H A Dvdw_q0.h11 void vdwxc_compute_q0x_spin(double Z_ab, double rho_up, double rho_dn,
17 double rho_up, double rho_dn,
H A Dvdw_core.c399 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()
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dxc_vdW_scale_mod.f90262 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 …]
/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DB3LYPFunctional.cpp66 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()
H A DBLYPFunctional.cpp64 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 …]
H A DBHandHLYPFunctional.cpp65 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()
H A DPBEFunctional.cpp68 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()
H A DXCFunctional.h66 const double *rho, *rho_up, *rho_dn;
85 rho = rho_up = rho_dn = 0; in XCFunctional()
H A DBLYPFunctional.h42 static void exb88_sp(double rho_up, double rho_dn,
46 static void eclyp_sp(double rho_up, double rho_dn,
H A DSCANFunctional.cpp76 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 …]
H A DHSEFunctional.cpp89 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()
H A DRSHFunctional.cpp98 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()
H A DVWNFunctional.cpp51 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()
H A DLDAFunctional.cpp44 assert(rho_up != 0); in setxc()
58 double roe_up = rho_up[ir]; in setxc()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcaotddft/
H A Dtimedensitymatrix.py23 rho_up = self.ksd.transform(rho_uMM)
26 np.save(fpath, rho_up[0])
H A Dksdecomposition.py367 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dxc_vdW_DF.f90615 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 …]
/dports/math/dune-alugrid/dune-alugrid-08c6496d4d4a33df6456c3b402182f353dc2e76d/examples/communication/
H A Dproblem-euler.hh814 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()
/dports/math/dune-alugrid/dune-alugrid-08c6496d4d4a33df6456c3b402182f353dc2e76d/examples/loadbalance/
H A Dproblem-euler.hh814 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()
/dports/math/dune-alugrid/dune-alugrid-08c6496d4d4a33df6456c3b402182f353dc2e76d/examples/callback/
H A Dproblem-euler.hh814 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()
/dports/math/dune-alugrid/dune-alugrid-08c6496d4d4a33df6456c3b402182f353dc2e76d/examples/
H A Dproblem-euler.hh814 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()
/dports/math/dune-alugrid/dune-alugrid-08c6496d4d4a33df6456c3b402182f353dc2e76d/examples/testEfficiency/
H A Dproblem-euler.hh814 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()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/lcaotddft/
H A Dtest_molecule.py197 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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