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/dports/science/madness/madness-ebb3fd7/src/examples/
H A Dgygi_soltion.cc92 const realfunc& rhot; //density for the dielectric functional member in GygiPot
138 realfunc rr = rerho_0*rhot; in ratio_rho()
145 realfunc rr = rerho_0*rhot; in rho_beta_one()
200 real_derivative_3d Dx = free_space_derivative<double,3>(rhot.world(), 0); in dfree_drho()
201 real_derivative_3d Dy = free_space_derivative<double,3>(rhot.world(), 1); in dfree_drho()
232 return depsilon_drho()*grad_rho(rhot); in depsilon_dr()
293 const realfunc& rhot, in GygiPot() argument
300 rhot(rhot), in GygiPot()
332 const realfunc rhot = rho + rhon; in main() local
334 GygiPot gygi(rho,rhot,rho_0,epsilon,maxiter,world,Gamma); in main()
[all …]
H A Dcolloid.cc84 realfunc& rhot; //total charge density member in SurfaceMoleculeInteraction
140 real_derivative_3d Dx = free_space_derivative<double,3>(rhot.world(), 0); in make_surfcharge()
141 real_derivative_3d Dy = free_space_derivative<double,3>(rhot.world(), 1); in make_surfcharge()
142 real_derivative_3d Dz = free_space_derivative<double,3>(rhot.world(), 2); in make_surfcharge()
160 realfunc U0 = op(rhot); in perturbed_molecular_pot()
203 realfunc& rhot, const double& sigma, World& world,const int& maxiter) in SurfaceMoleculeInteraction() argument
206 rhot(rhot),sigma(sigma),world(world),maxiter(maxiter){ in SurfaceMoleculeInteraction()
242 real_function_3d rhot = real_factory_3d(world).f(charge_function); in main() local
243 SurfaceMoleculeInteraction SMI(d,R,charge_center,rhot,sigma,world,maxiter); in main()
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dstress.f90290 COMPLEX(DP), ALLOCATABLE :: rhot(:), drhot(:,:) local
296 ALLOCATE( rhot( dfftp%ngm ) )
301 rhot( gstart:dfftp%ngm ) = rhoeg( gstart:dfftp%ngm, 1 )
302 … IF( nspin > 1 ) rhot( gstart:dfftp%ngm ) = rhot( gstart:dfftp%ngm ) + rhoeg( gstart:dfftp%ngm, 2 )
307 …rhot( gstart:dffts%ngm ) = rhot( gstart:dffts%ngm ) + sfac( gstart:dffts%ngm, is ) * rhops( gstart…
325 CALL stress_hartree(deht, ehr, sfac, rhot, drhot, gagb, omega )
327 DEALLOCATE( rhot, drhot )
336 SUBROUTINE stress_hartree_x(deht, ehr, sfac, rhot, drhot, gagb, omega ) argument
362 COMPLEX(DP) :: rhot(:) ! total charge: Sum_spin ( rho_e + rho_I ) local
388 cfact = rhot( ig ) * CONJG( rhot( ig ) ) * hgm1( ig ) ** 2
[all …]
H A Dortho.f9041 REAL(DP), ALLOCATABLE :: s(:,:), sig(:,:), tau(:,:), rhot(:,:) local
97 ALLOCATE( rhot( nx0, nx0 ), STAT = info ) ! transpose of rho
104 CALL sqr_tr_cannon( nss, rhos, nx0, rhot, nx0, idesc )
110 rhos( i, j ) = 0.5d0 * ( rhos( i, j ) + rhot( i, j ) )
122 rhoa( i, j ) = rhos( i, j ) - rhot( i, j )
126 DEALLOCATE( rhot )
H A Dcp_interfaces.f90450 SUBROUTINE stress_hartree_x(deht, ehr, sfac, rhot, drhot, gagb, omega )
455 COMPLEX(DP) :: rhot(:) ! total charge: Sum_spin ( rho_e + rho_I ) local
/dports/devel/ga/ga-5.8/global/examples/boltzmann/
H A Dvorticity.F22 double precision rhot,uxt,uyt
56 rhot = fld(ii+i,jj+j,1)
59 drho(1) = drho(1) + (rhot-fld(ii,jj,1))*dxi*adxi
60 drho(2) = drho(2) + (rhot-fld(ii,jj,1))*dyi*adyi
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_xdm.F421 double precision rhot, rhos, grho, taus, laps
458 rhot = max(rho(i,1),eps)
459 rhos = max(rhot / 2d0,eps/2d0)
465 rhot = max(rho(i,2),eps)
529 rhot = rho(i,1)
531 rhot = rho(i,2)
543 vsum = vsum + r**3 * rhot * wei
552 + wei * rhot * (r - db)**2
554 + wei * rhot * (r2 - db2)**2
556 + wei * rhot * (r3 - db3)**2
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_xdm.F421 double precision rhot, rhos, grho, taus, laps
458 rhot = max(rho(i,1),eps)
459 rhos = max(rhot / 2d0,eps/2d0)
465 rhot = max(rho(i,2),eps)
529 rhot = rho(i,1)
531 rhot = rho(i,2)
543 vsum = vsum + r**3 * rhot * wei
552 + wei * rhot * (r - db)**2
554 + wei * rhot * (r2 - db2)**2
556 + wei * rhot * (r3 - db3)**2
/dports/textproc/py-gensim/gensim-4.0.1/gensim/models/
H A Dhdpmodel.py701 rhot = self.m_scale * pow(self.m_tau + self.m_updatect, -self.m_kappa)
702 if rhot < rhot_bound:
703 rhot = rhot_bound
704 self.m_rhot = rhot
708 …self.m_lambda[:, word_list] * (1 - rhot) + rhot * self.m_D * sstats.m_var_beta_ss / sstats.m_chunk…
709 self.m_lambda_sum = (1 - rhot) * self.m_lambda_sum + \
710 rhot * self.m_D * np.sum(sstats.m_var_beta_ss, axis=1) / sstats.m_chunksize
714 self.m_r.append(self.m_r[-1] + np.log(1 - rhot))
717 … (1.0 - rhot) * self.m_varphi_ss + rhot * sstats.m_var_sticks_ss * self.m_D / sstats.m_chunksize
H A Datmodel.py398 …def inference(self, chunk, author2doc, doc2author, rhot, collect_sstats=False, chunk_doc_idx=None): argument
496 tilde_gamma = (1 - rhot) * gammad + rhot * tilde_gamma
540 def do_estep(self, chunk, author2doc, doc2author, rhot, state=None, chunk_doc_idx=None): argument
569 chunk, author2doc, doc2author, rhot,
H A Dldamodel.py196 def blend(self, rhot, other, targetsize=None): argument
224 self.sstats *= (1.0 - rhot) * scale
232 self.sstats += rhot * scale * other.sstats
236 def blend2(self, rhot, other, targetsize=None): argument
/dports/science/siesta/siesta-4.1.5/Util/Grid/
H A Dgrid2cube.f112 real rho(maxp,2), rhot(maxp,2)
254 rhot(ii,isp)=rho(i,isp)
320 . (rhot(ix+(iy-1)*mesh(1)+(iz-1)*mesh(1)*mesh(2),isp),
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/lrtddft/
H A Dapmb.py107 rhot = kss[ij].with_compensation_charges()
112 rhot = rhot_p
118 rhot = kss[kq].with_compensation_charges(
124 I = self.Coulomb_integral_kss(kss[ij], kss[kq], phit, rhot)
251 rhot = kss_kq.with_compensation_charges(
255 phit, rhot,
H A Domega_matrix.py363 def Coulomb_integral_kss(self, kss_ij, kss_kq, phit, rhot, argument
368 I = self.gd.integrate(rhot * phit)
442 rhot = kss[ij].with_compensation_charges()
447 rhot = rhot_p
453 rhot = kss[kq].with_compensation_charges(
462 rhot, phit, timer2)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dxdm_dispersion.f90233 REAL(DP) :: grho, lap, rhot, rhofree, db2, ri2, rhosf, rhoaf, rc local
336 rhot = MAX(rho%of_r(i,ispin),1e-14_DP)
337 rhos = rhot / 2._DP
342 rhos = rhot
343 rhot = MAX(rho%of_r(i,1)+rho%of_r(i,2),1e-14_DP)
926 SUBROUTINE promolecular_rho( rhot, rhoc ) argument
947 REAL(DP), INTENT(OUT) :: rhot(dfftp%nnr) local
958 rhot = 0._DP
980 rhot(n) = rhot(n) + rrho
988 rhot(n) = MAX(rhot(n),1e-14_DP)
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A Dfix_ehex.rst39 # specify regions rhot and rcold
41 fix fhot all ehex 1 0.15 region rhot
46 # specify regions rhot and rcold
48 fix fhot all ehex 1 0.075 region rhot constrain com
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/metadyn_tools/
H A Dgraph_methods.F602 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: rho, rhot local
649 ALLOCATE (rho(np), rhot(np))
681 rhot(ii) = rho(i)
739 WRITE (123, '(6e13.5)') (rhot(ix + (iy - 1)*ngrid(1) + (iz - 1)*ngrid(1)&
743 DEALLOCATE (xat, rho, rhot)
/dports/science/cp2k-data/cp2k-7.1.0/src/metadyn_tools/
H A Dgraph_methods.F602 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: rho, rhot local
649 ALLOCATE (rho(np), rhot(np))
681 rhot(ii) = rho(i)
739 WRITE (123, '(6e13.5)') (rhot(ix + (iy - 1)*ngrid(1) + (iz - 1)*ngrid(1)&
743 DEALLOCATE (xat, rho, rhot)
/dports/science/madness/madness-ebb3fd7/src/apps/polar/
H A Dtestperiodic.cc319 double rhot = rho.trace(); in main() local
320 print("total guess charge", rhot); in main()
321 rho.scale(molecule.total_nuclear_charge()/rhot); in main()
/dports/science/berkeleygw/BGW-2.0.0/MeanField/SIESTA/patch/
H A Dsiesta-3.0-rc2-patch409 - real rho(maxp,2), rhot(maxp,2)
410 +! real rho(maxp,2), rhot(maxp,2)
516 - rhot(ii,isp)=rho(i,isp)
549 +! rhot(ii,isp)=rho(i,isp)
607 +! . (rhot(ix+(iy-1)*mesh(1)+(iz-1)*mesh(1)*mesh(2),isp),
618 - . (rhot(ix+(iy-1)*mesh(1)+(iz-1)*mesh(1)*mesh(2),isp),
H A Dsiesta-3.1-patch409 - real rho(maxp,2), rhot(maxp,2)
410 +! real rho(maxp,2), rhot(maxp,2)
516 - rhot(ii,isp)=rho(i,isp)
549 +! rhot(ii,isp)=rho(i,isp)
607 +! . (rhot(ix+(iy-1)*mesh(1)+(iz-1)*mesh(1)*mesh(2),isp),
618 - . (rhot(ix+(iy-1)*mesh(1)+(iz-1)*mesh(1)*mesh(2),isp),
/dports/science/madness/madness-ebb3fd7/src/apps/moldft/
H A Dtestperiodic.cc991 double rhot = rho.trace(); in main() local
992 if (world.rank() == 0) print("total guess charge", rhot); in main()
993 rho.scale(molecule.total_nuclear_charge()/rhot); in main()
/dports/devel/py-qutip/qutip-4.6.2/qutip/nonmarkov/
H A Dmemorycascade.py272 def rhot(self, rho0, t, tau): member in MemoryCascade
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/atom/
H A Dgenerator.py412 rhot = nt - (Nt + charge / (4 * pi)) * gt
416 hartree(0, rhot * r * dr, r, vHt)
/dports/devel/py-qutip/qutip-4.6.2/qutip/tests/
H A Dtest_mesolve.py476 rhot = vector_to_operator(E*rho0vec)
477 fid[i] = fidelity(out1.states[i], rhot)

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