Home
last modified time | relevance | path

Searched refs:grad_rho (Results 1 – 21 of 21) sorted by relevance

/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DtestXCFunctional.cpp62 double *grad_rho[3]; in main() local
65 grad_rho[0] = xcf->grad_rho[0]; in main()
66 grad_rho[1] = xcf->grad_rho[1]; in main()
67 grad_rho[2] = xcf->grad_rho[2]; in main()
92 grad_rho[0][ii] = - rh[0][ii] * 2.0 * x / rc2; in main()
93 grad_rho[1][ii] = - rh[0][ii] * 2.0 * y / rc2; in main()
94 grad_rho[2][ii] = - rh[0][ii] * 2.0 * z / rc2; in main()
H A DBHandHLYPFunctional.cpp41 grad_rho[0] = &_grad_rho[0][0]; in BHandHLYPFunctional()
42 grad_rho[1] = &_grad_rho[1][0]; in BHandHLYPFunctional()
43 grad_rho[2] = &_grad_rho[2][0]; in BHandHLYPFunctional()
92 assert( grad_rho[0] != 0 && grad_rho[1] != 0 && grad_rho[2] != 0 ); in setxc()
98 double grad = sqrt(grad_rho[0][i]*grad_rho[0][i] + in setxc()
99 grad_rho[1][i]*grad_rho[1][i] + in setxc()
100 grad_rho[2][i]*grad_rho[2][i] ); in setxc()
H A DB3LYPFunctional.cpp42 grad_rho[0] = &_grad_rho[0][0]; in B3LYPFunctional()
43 grad_rho[1] = &_grad_rho[1][0]; in B3LYPFunctional()
44 grad_rho[2] = &_grad_rho[2][0]; in B3LYPFunctional()
93 assert( grad_rho[0] != 0 && grad_rho[1] != 0 && grad_rho[2] != 0 ); in setxc()
99 double grad = sqrt(grad_rho[0][i]*grad_rho[0][i] + in setxc()
100 grad_rho[1][i]*grad_rho[1][i] + in setxc()
101 grad_rho[2][i]*grad_rho[2][i] ); in setxc()
H A DXCFunctional.h67 double *grad_rho[3], *grad_rho_up[3], *grad_rho_dn[3]; variable
86 grad_rho[0] = grad_rho[1] = grad_rho[2] = 0; in XCFunctional()
H A DPBEFunctional.cpp44 grad_rho[0] = &_grad_rho[0][0]; in PBEFunctional()
45 grad_rho[1] = &_grad_rho[1][0]; in PBEFunctional()
46 grad_rho[2] = &_grad_rho[2][0]; in PBEFunctional()
93 assert( grad_rho[0] != 0 && grad_rho[1] != 0 && grad_rho[2] != 0 ); in setxc()
100 double grad = sqrt(grad_rho[0][i]*grad_rho[0][i] + in setxc()
101 grad_rho[1][i]*grad_rho[1][i] + in setxc()
102 grad_rho[2][i]*grad_rho[2][i] ); in setxc()
H A DBLYPFunctional.cpp40 grad_rho[0] = &_grad_rho[0][0]; in BLYPFunctional()
41 grad_rho[1] = &_grad_rho[1][0]; in BLYPFunctional()
42 grad_rho[2] = &_grad_rho[2][0]; in BLYPFunctional()
90 assert( grad_rho[0] != 0 && grad_rho[1] != 0 && grad_rho[2] != 0 ); in setxc()
98 double grad = sqrt(grad_rho[0][i]*grad_rho[0][i] + in setxc()
99 grad_rho[1][i]*grad_rho[1][i] + in setxc()
100 grad_rho[2][i]*grad_rho[2][i] ); in setxc()
H A DHSEFunctional.cpp64 grad_rho[0] = &_grad_rho[0][0]; in HSEFunctional()
65 grad_rho[1] = &_grad_rho[1][0]; in HSEFunctional()
66 grad_rho[2] = &_grad_rho[2][0]; in HSEFunctional()
903 assert(grad_rho[0] != 0 && grad_rho[1] != 0 && grad_rho[2] != 0); in setxc()
912 const double grad = sqrt(grad_rho[0][i] * grad_rho[0][i] + grad_rho[1][i] in setxc()
913 * grad_rho[1][i] + grad_rho[2][i] * grad_rho[2][i]); in setxc()
H A DRSHFunctional.cpp73 grad_rho[0] = &_grad_rho[0][0]; in RSHFunctional()
74 grad_rho[1] = &_grad_rho[1][0]; in RSHFunctional()
75 grad_rho[2] = &_grad_rho[2][0]; in RSHFunctional()
910 assert(grad_rho[0] != 0 && grad_rho[1] != 0 && grad_rho[2] != 0); in setxc()
919 const double grad = sqrt(grad_rho[0][i] * grad_rho[0][i] + grad_rho[1][i] in setxc()
920 * grad_rho[1][i] + grad_rho[2][i] * grad_rho[2][i]); in setxc()
H A DSCANFunctional.cpp46 grad_rho[0] = &grad_rho_[0][0]; in SCANFunctional()
47 grad_rho[1] = &grad_rho_[1][0]; in SCANFunctional()
48 grad_rho[2] = &grad_rho_[2][0]; in SCANFunctional()
105 assert( grad_rho[0] != 0 && grad_rho[1] != 0 && grad_rho[2] != 0 ); in setxc()
114 double grad = sqrt(grad_rho[0][i]*grad_rho[0][i] + in setxc()
115 grad_rho[1][i]*grad_rho[1][i] + in setxc()
116 grad_rho[2][i]*grad_rho[2][i]); in setxc()
H A DXCPotential.cpp251 double *grj = xcf_->grad_rho[j]; in update()
304 const double *const grj = xcf_->grad_rho[j]; in update()
532 const double grx = xcf_->grad_rho[0][ir]; in compute_stress()
533 const double gry = xcf_->grad_rho[1][ir]; in compute_stress()
534 const double grz = xcf_->grad_rho[2][ir]; in compute_stress()
862 const double grx = xcf_->grad_rho[0][ir]; in compute_stress()
863 const double gry = xcf_->grad_rho[1][ir]; in compute_stress()
864 const double grz = xcf_->grad_rho[2][ir]; in compute_stress()
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dxc_vdW_scale_mod.f90116 real(dp), allocatable :: grad_rho(:,:) ! The gradient of the charge density. The local
156 allocate( q0(dfftp%nnr), grad_rho(3,dfftp%nnr) )
172 call fft_gradient_r2r (dfftp, total_rho, g, grad_rho)
183 CALL get_q0cc_on_grid (cc,lecnl_qx,total_rho, grad_rho, q0, thetas)
196 deallocate ( q0, grad_rho, total_rho, thetas )
292 allocate( q0(dfftp%nnr), total_rho(dfftp%nnr), grad_rho(3,dfftp%nnr) )
317 call fft_gradient_r2r (dfftp, total_rho, g, grad_rho)
331 grad_rho, grad_rho_up, grad_rho_down, q0, thetas)
344 deallocate( q0, grad_rho, grad_rho_up, grad_rho_down, thetas, &
367 SUBROUTINE get_q0cc_on_grid (cc,lecnl_qx,total_rho, grad_rho, q0, thetas) argument
[all …]
H A Dppacf.f90136 REAL(DP), ALLOCATABLE :: tot_grad_rho(:,:), grad_rho(:,:,:) variable
694 ALLOCATE( tot_grad_rho(3,dfftp%nnr), grad_rho(3,dfftp%nnr,nspin) )
703 CALL fft_gradient_r2r( dfftp, rhoout(:,is), g, grad_rho(:,:,is) )
718 tot_grad_rho, grad_rho(:,:,1), grad_rho(:,:,2), q0, thetas )
720 tot_grad_rho, grad_rho(:,:,1), grad_rho(:,:,2), q0, thetasp )
722 tot_grad_rho, grad_rho(:,:,1), grad_rho(:,:,2), q0, thetasm )
751 CALL vdW_DF_potential( q0,dq0_drho(:,1), dq0_dgradrho(:,1), grad_rho(:,:,1), &
753 CALL vdW_DF_potential( q0,dq0_drho(:,2), dq0_dgradrho(:,2), grad_rho(:,:,2), &
791 DEALLOCATE( tot_grad_rho, grad_rho )
/dports/science/octopus/octopus-10.5/src/states/
H A Ddensity_inc.F9025 FLOAT, intent(inout) :: grad_rho(:, :)
52 grad_rho(ip, idir) = grad_rho(ip, idir) + ff*R_REAL(R_CONJ(psi)*gpsi)
71 grad_rho(ip, idir) = grad_rho(ip, idir) + ff*R_REAL(R_CONJ(psi)*gpsi)
122 grad_rho(ip, idir) = grad_rho(ip, idir) + grad_rho_tmp(ip, idir)
/dports/science/octopus/octopus-10.5/src/system/
H A Dforces_inc.F90144 FLOAT, pointer :: grad_rho(:, :)
159 SAFE_ALLOCATE(grad_rho(1:np, 1:gr%mesh%sb%dim))
160 grad_rho = M_ZERO
385 SAFE_DEALLOCATE_P(grad_rho)
417 SAFE_ALLOCATE(grad_rho(1:np, 1:gr%mesh%sb%dim))
418 grad_rho = M_ZERO
455 …grad_rho(ip, idir) = grad_rho(ip, idir) + ff*R_REAL(R_CONJ(psi(ip, idim))*grad_psi(ip, idir, idim))
522 CMPLX, allocatable :: grad_rho(:, :)
537 grad_rho = M_ZERO
584 grad_rho(ip, idir) = grad_rho(ip, idir) + ff * &
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dxc_vdW_DF.f90439 CALL fft_gradient_r2r (dfftp, total_rho, g, grad_rho)
629 CALL fft_gradient_r2r (dfftp, total_rho, g, grad_rho)
779 s = SQRT( grad_rho(1,i_grid)**2 + grad_rho(2,i_grid)**2 + grad_rho(3,i_grid)**2 ) / &
1358 gradient2 = grad_rho(1,i_grid)**2 + grad_rho(2,i_grid)**2 + grad_rho(3,i_grid)**2
1689 REAL(DP), ALLOCATABLE :: grad_rho(:,:) ! local
1773 CALL fft_gradient_r2r (dfftp, total_rho, g, grad_rho)
1824 DEALLOCATE( total_rho, grad_rho, thetas, q0 )
1990 SUBROUTINE vdW_DF_stress_gradient (total_rho, grad_rho, q0, & argument
1999 REAL(DP), INTENT(IN) :: grad_rho(:, :) ! local
2062 grad2 = sqrt( grad_rho(1,i_grid)**2 + grad_rho(2,i_grid)**2 + grad_rho(3,i_grid)**2 )
[all …]
H A Dexchange_gga.f90665 grad_rho = SQRT(grho)
667 s = grad_rho/(s_prefactor*rho**(four_thirds))
683 -grad_rho/(s_prefactor * rho)*df_ds)
685 v2x = Ax * df_ds/(s_prefactor*grad_rho)
1002 grad_rho = SQRT(grho)
1020 -grad_rho/(s_prefactor * rho)*df_ds )
1022 v2x = Ax * df_ds/(s_prefactor*grad_rho)
1159 grad_rho = SQRT(grho)
1161 s = grad_rho/(s_prefactor*rho**(four_thirds))
1185 -grad_rho/(s_prefactor * rho)*df_ds)
[all …]
/dports/science/madness/madness-ebb3fd7/src/examples/
H A Dgygi_soltion.cc156 realfunc grad_rho(const realfunc& dens) const { in grad_rho() function in GygiPot
164 realfunc value = grad_rho(dens); in re_grad_rho()
193 double quantum_surface = 0.5*fac*beta*grad_rho(rho).norm2(); in cavitation_energy()
204 realfunc nume = fac*grad_rho(gradsq); in dfree_drho()
205 realfunc denom =(1.0/grad_rho(rho).norm2())*re_grad_rho(rho); in dfree_drho()
232 return depsilon_drho()*grad_rho(rhot); in depsilon_dr()
236 realfunc gradU = grad_rho(u); in make_surfcharge()
283 realfunc grad_ESP = grad_rho(u); in V_epsilon()
/dports/science/libvdwxc/libvdwxc-b1e0dd854310410012d05daf4c6661b49f31b2ab/src/
H A Dvdw_gga.c75 double grad_rho = sqrt(*sigma_g); in vdwxc_cx_semilocal_exchange() local
82 double s_1 = grad_rho / (s_prefactor * rho_pow_4_3); in vdwxc_cx_semilocal_exchange()
111 (rho_pow_1_3 * fs - grad_rho * df_ds / (s_prefactor * (*rho_g))); in vdwxc_cx_semilocal_exchange()
113 *dedsigma_g += 0.5 * Ax * df_ds / (s_prefactor * grad_rho); in vdwxc_cx_semilocal_exchange()
/dports/science/py-PyFR/pyfr-1.12.3/pyfr/solvers/navstokes/
H A Delements.py16 grad_rho, *grad_rhouvw, grad_E = grad_cons
23 grad_uvw = [(grad_rhov - v*grad_rho)/rho
33 return [grad_rho] + grad_uvw + [grad_p]
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/
H A Dlibvdwxc.py608 grad_rho = np.sqrt(grho)
613 s_1 = (grad_rho / (s_prefactor * rho**four_thirds)).clip(0.0, 1e20)
646 grad_rho / (s_prefactor * rho) * df_ds)
648 v2x[:] += 0.5 * Ax * df_ds / (s_prefactor * grad_rho)
/dports/science/chrono/chrono-7.0.1/src/chrono_fsi/physics/
H A DChFsiForceI2SPH.cu806 Real3 grad_rho = mR3(0.0); in Shifting() local
815 grad_rho += A_G[count] * sortedRhoPreMu_old[j].x; in Shifting()
826 sortedRhoPreMu[i_idx].x += dot(shift_r, grad_rho); in Shifting()