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/dports/science/siesta/siesta-4.1.5/Src/
H A Dcompute_energies.F9043 use sparse_matrices, only: Dscf, Dold
154 + H(io,8) * ( Dscf(io,4) )
161 + 2.0_dp * H(io,4) * ( Dscf(io,4) )
165 Ebs = Ebs + H(io,1) * Dscf(io,1) &
166 + H(io,2) * Dscf(io,2)
170 Ebs = Ebs + H(io,1) * Dscf(io,1)
267 Ekin = Ekin + H_kin(io) * Dscf(io,ispin)
268 Enl = Enl + H_vkb(io) * Dscf(io,ispin)
286 Eso = Eso + H_so(io,1)*Dscf(io,7) + H_so(io,2)*Dscf(io,8) &
287 + H_so(io,5)*Dscf(io,3) + H_so(io,6)*Dscf(io,4) &
[all …]
H A Drhoofd.F9019 Dscf, rhoscf, nuo, nuotot, iaorb, iphorb, isa ) argument
73 real(dp), intent(in) :: Dscf(:,:) local
107 h_spin_dim = size(Dscf, 2)
122 h_spin_dim, Dscf, DscfL )
248 Dlocal(ijl,1) = Dscf(ind,1)
249 Dlocal(ijl,2) = Dscf(ind,2)
250 Dlocal(ijl,3) = 0.5*(Dscf(ind,3)+Dscf(ind,7))
251 Dlocal(ijl,4) = 0.5*(Dscf(ind,4)+Dscf(ind,8))
253 Dlocal(ijl,:) = Dscf(ind,:)
264 Dlocal(ijl,3) = 0.5*(Dscf(ind,3)+Dscf(ind,7))
[all …]
H A Dcompute_dm.F79 call dcopy(size(Dscf), Dscf(1,1), 1, Dold(1,1), 1)
91 call compute_Ebs_shift(Dscf,H,Hold,delta_Ebs)
123 $ H, S, qtot, Dscf, Escf,
170 & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u,
183 & beta, pmax, Dscf, Escf, Ecorrec, spin%H, qtots )
197 & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf,
203 & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf,
216 & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u,
226 & H, S, Dscf, Escf, Ef, Qtot)
237 call write_dmh_netcdf( no_l, maxnh, spin%H, Dold, H, Dscf )
[all …]
H A Dsetup_hamiltonian.F20 use sparse_matrices, only: Dscf, Escf, xijo
153 Ekin = Ekin + H_kin(io) * Dscf(io,ispin)
154 Enl = Enl + H_vkb(io) * Dscf(io,ispin)
165 Eso = Eso + H_so(io,1)*Dscf(io,7) + H_so(io,2)*Dscf(io,8)
166 . + H_so(io,5)*Dscf(io,3) + H_so(io,6)*Dscf(io,4)
167 . - H_so(io,3)*Dscf(io,5) - H_so(io,4)*Dscf(io,6)
205 . spin%spinor, Dscf, Edftu, DEdftu, H_dftu,
240 . maxnh, numh, listhptr, listh, Dscf, Datm,
H A Dcompute_ebs_shift.F905 subroutine compute_ebs_shift(Dscf,H,Hprev,delta_Ebs) argument
10 real(dp), intent(in) :: Dscf(:,:) local
21 nnzs = size(Dscf,dim=1)
22 nspin = size(Dscf,dim=2)
33 delta_Ebs = delta_Ebs + (H(io,ispin)-Hprev(io,ispin)) * const * Dscf(io,ispin)
H A Ddfscf.f16 . maxnd, numd, listdptr, listd, Dscf, Datm,
87 real(dp), intent(in), target :: Dscf(:,:)
130 if ( size(Dscf, 2) == 8 ) then
136 call re_alloc(DM_spbherm,1,size(Dscf,1),1,4,"DM_spbherm")
137 DM_spbherm(:,1) = Dscf(:,1)
138 DM_spbherm(:,2) = Dscf(:,2)
139 DM_spbherm(:,3) = 0.5_dp * (Dscf(:,3)+Dscf(:,7))
140 DM_spbherm(:,4) = 0.5_dp * (Dscf(:,4)+Dscf(:,8))
142 DM_spbherm => Dscf ! Just use passed Dscf
414 if (size(Dscf,2) == 8) then
H A Dnormalize_dm.F9021 use sparse_matrices, only: Dscf, Escf, maxnh, S
53 qsol = qsol + Dscf(io,is) * S(io)
107 Dscf(io,is) = Dscf(io,is) * scale
H A Dspinorbit.f150 $ maxnh,numh,listhptr,listh,Dscf,H,Eso)
186 real(dp), intent(in) :: Dscf(maxnh,8)
250 Eso = Eso + Hso_ji(2) * (-Dscf(ind,3)+Dscf(ind,7)) +
251 . Hso_ji(3) * (-Dscf(ind,4)+Dscf(ind,8)) +
252 . Hso_ji(1) * (-Dscf(ind,5)+Dscf(ind,6))
H A Dts_energies.F9039 use sparse_matrices, only: Dold, Dscf, H
118 Etmp(1,r) = Etmp(1,r) + sum(H(ind,:) * Dscf(ind,:) )
122 Etmp(2,r) = Etmp(2,r) + H_kin(ind) * Dscf(ind,ispin)
124 Etmp(3,r) = Etmp(3,r) + H_vkb(ind) * Dscf(ind,ispin)
129 Etmp(4,r) = Etmp(4,r) + H(ind,ispin) * (Dscf(ind,ispin) - Dold(ind,ispin))
H A Dsave_density_matrix.F9038 use sparse_matrices, only: Dscf, DM_2D
87 call write_dm_netcdf( no_l, maxnh, spin%H, Dscf, overwrite=.false. )
89 call write_dm_netcdf( no_l, maxnh, spin%H, Dscf, overwrite=.true. )
114 numh, listhptr, listh, Dscf, &
H A Dmixer.F24 use sparse_matrices, only: Dold, Dscf, Hold, H, S
61 Xout => Dscf
189 . listh, S, Dscf, isa, lasto, iaorb, iphorb,
194 & numh, listhptr, listh, S, Dscf, isa,
H A Dfinal_H_f_stress.F24 use sparse_matrices, only: H, S, Dscf, Escf, maxnh, xijo
140 & spin%spinor, Dscf, Ekin, fal, stressl, H_tmp,
153 & spin%spinor, Dscf, Enl, fal, stressl, H_tmp,
169 & maxnh,numh,listhptr,listh,Dscf,H_tmp(:,3:),Eso)
183 . spin%spinor, Dscf, Edftu, DEdftu, H_dftu,
211 & maxnh, numh, listhptr, listh, Dscf, Datm, H_tmp,
H A Dscfconvergence_test.F33 use sparse_matrices, only: Dscf, S, numh, listhptr, listh, maxnh
91 . listh, S, Dscf, isa, lasto, iaorb, iphorb,
96 & numh, listhptr, listh, S, Dscf, isa,
H A Dsparse_matrices.F90122 real(dp), public, pointer :: Dold(:,:) => null(), Dscf(:,:) => null() variable
178 nullify(Dscf)
H A Dgrdsam.F14 & maxnh, numh, listhptr, listh, Dscf, Datm, Hmat,
113 & Dscf(:,:),
159 if ( size(Dscf,2) /= h_spin_dim ) then
308 & maxnd, numh, listhptr, listh, Dscf, Datm,
389 & maxnd, numh, listhptr, listh, Dscf, Datm,
H A Dstate_analysis.F178 . listh, S, Dscf, isa, lasto, iaorb, iphorb,
183 & numh, listhptr, listh, S, Dscf, isa,
190 & nspin, maxnh, Dscf, S, TS_Q_INFO_FULL)
H A Dkinefsm.f14 . nspin, Dscf, Ekin, fa, stress, H,
80 . scell(3,3), Dscf(maxnd,nspin), Ekin,
134 Di(jo) = Di(jo) + Dscf(ind,ispin)
H A Dprint_spin.F908 use sparse_matrices, only: S, Dscf ! Dscf could have 1, 2, 4, or 8 components
49 qspin(:) = qspin(:) + Dscf(ind,:) * S(ind)
H A Drhoofdsp.F9017 listd, nspin, Dscf, rhoscf, nuo, nuotot, & argument
70 real(dp) :: Dscf(maxnd,nspin), q(3) local
144 nspin, Dscf, DscfL )
233 Dlocal(ispin,ijl) = Dscf(ind,ispin)
243 Dlocal(ispin,ijl) = Dscf(ind,ispin)
H A Dlocal_DOS.F88 . eo, qo, Dscf, Escf, ef, efs, dummy_Entrop, no_u,
97 . maxnh, numh, listhptr, listh, Dscf, Datm, maxnh, H,
H A Dpost_scf_work.F18 use sparse_matrices, only: Dscf, Escf, maxnh
80 & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u,
H A Dsetup_H0.F21 use sparse_matrices, only: Dscf
132 & maxnh,numh,listhptr,listh,Dscf,H_so,Eso)
H A Dnlefsm.f21 . listhptr, listh, nspin, Dscf, Enl,
94 real(dp), intent(in) :: scell(3,3), Dscf(maxnd,nspin),
334 Di(jo) = Di(jo) + Dscf(ind,ispin)
/dports/science/siesta/siesta-4.1.5/Src/Orphans/
H A Dnew_dm.F111 real(dp), pointer :: Dscf(:,:) local
489 real(dp), pointer :: Dscf(:,:) local
534 h_spin_dim = size(Dscf,dim=2)
607 Dscf(:,:) = D_tmp(:,:)
757 Dscf(:,:) = 0.0d0
770 Dscf(ind,2) = Dscf(ind,1)
825 Dscf(ind,7) = Dscf(ind,3)
826 Dscf(ind,8) = Dscf(ind,4)
850 Dscf(:,:) = 0.0d0
880 Dscf(ind,i2) = Datm(iio) - Dscf(ind,i1)
[all …]
H A Dcompute_EKS_Harris.F9028 use sparse_matrices, only: Dscf, Dold
69 DEharr = DEharr + H(io,ispin) * const * ( Dscf(io,ispin) - Dold(io,ispin) )
70 Ebs = Ebs + H(io,ispin) * const * Dscf(io,ispin)
114 maxnh, numh, listhptr, listh, Dscf, Datm, &
133 Ekin = Ekin + H_kin(io) * Dscf(io,ispin)
134 Enl = Enl + H_vkb(io) * Dscf(io,ispin)

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