mirror of https://gitlab.com/QEF/q-e.git
Small changes to g-tensor. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3925 c92efa57-630b-4861-b058-cf58834340f0
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ceresoli
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bf4bae90f4
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1776c5540f
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@ -10,9 +10,7 @@
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SUBROUTINE g_tensor_crystal
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!-----------------------------------------------------------------------
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!
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! ... Compute the "bare" susceptibility as in Eq.(64-65) of
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! ... PRB 63, 245101 (2001)
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! ... add more comments
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! ... Compute the g-tensor: PRL 88, 086403 (2002)
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!
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout
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@ -45,7 +43,7 @@ SUBROUTINE g_tensor_crystal
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!-- local variables ----------------------------------------------------
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IMPLICIT NONE
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complex(dp), allocatable, dimension(:,:,:) :: p_evc, vel_evc, g_vel_evc
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complex(dp), allocatable :: aux(:,:)
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complex(dp), allocatable :: aux(:,:), aux1(:)
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! Q tensor of eq. (65) (pGv => HH in Paratec, vGv => VV in Paratec)
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real(dp) :: q_pGv(3,3,-1:1), q_vGv(3,3,-1:1)
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@ -66,7 +64,7 @@ SUBROUTINE g_tensor_crystal
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integer :: s_maj, s_min
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real(dp) :: e_hartree, charge, s_weight, rho_diff, d_omega
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real(dp), allocatable :: grad_vr(:,:), v_local(:,:)
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real(dp), allocatable :: grad_vh(:,:), vh(:)
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real(dp), allocatable :: grad_vh(:,:), vh(:,:), rho1(:,:)
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real(dp), dimension ( 3, 3 ) :: delta_g_rmc, delta_g_bare, delta_g_soo, &
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delta_g_soo_2, delta_g_paramagn, delta_g_diamagn, delta_g_total, &
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delta_g_rmc_gipaw
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@ -80,11 +78,9 @@ SUBROUTINE g_tensor_crystal
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!-----------------------------------------------------------------------
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!<apsi> TMPTMPTMP Until the reconstruction has been implemented
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delta_g_paramagn = 0.0_DP
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delta_g_diamagn = 0.0_DP
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!</apsi>
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g_prime = 2 * ( g_e - 1 )
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!<apsi> TMPTMPTMP Move to input or make it default?
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@ -152,7 +148,7 @@ SUBROUTINE g_tensor_crystal
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! read wfcs from file and compute becp
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call get_buffer (evc, nwordwfc, iunwfc, ik)
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call ccalbec (nkb, npwx, npw, nbnd, becp, vkb, evc)
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!!call ccalbec (nkb, npwx, npw, nbnd, becp, vkb, evc)
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!<apsi>
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call init_paw_2_no_phase (npw, igk, xk (1, ik), paw_vkb)
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@ -167,7 +163,7 @@ SUBROUTINE g_tensor_crystal
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!!!write(*,'(''q='',3(F12.4))') q
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call compute_u_kq(ik, q)
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evc = evq
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!!evc = evq
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do ibnd = 1, nbnd_occ(ik)
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delta_rmc = delta_rmc - s_weight &
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@ -213,9 +209,6 @@ SUBROUTINE g_tensor_crystal
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! loop over cartesian directions
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do i = 1, 3
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if (iverbosity > 10) then
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write(stdout,*) " QQQ: ", i * isign
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end if
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! set the q vector
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q(:) = 0.0_dp
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q(i) = real(isign,dp) * q_gipaw
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@ -246,13 +239,23 @@ SUBROUTINE g_tensor_crystal
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enddo ! isign
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enddo ! ik
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#ifdef __PARA
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call reduce(9, f_sum)
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call reduce(9, q_pGv)
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call reduce(9, q_vGv)
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!<ceres> other reductions? </ceres>
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#endif
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! TODO: put a lot of poolreduce here
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#ifdef __PARA
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call poolreduce(9, f_sum)
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call poolreduce(9, q_pGv)
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call poolreduce(9, q_vGv)
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! TODO: non working yet in parallel!!!
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call poolreduce(9, delta_g_diamagn)
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call poolreduce(9, delta_g_paramagn)
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call poolreduce(9, delta_rmc)
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call poolreduce(9, gipaw_delta_rmc)
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call poolreduce(nrxxs*nspin*9, j_bare) ! or nrxx?
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#endif
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!====================================================================
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@ -338,8 +341,9 @@ SUBROUTINE g_tensor_crystal
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do ispin = 1, nspin
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v_local(:,ispin) = vltot(:) + vr(:,ispin)
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end do
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! <ceres> which spin channel? </ceres>
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call gradient ( nrx1, nrx2, nrx3, nr1, nr2, nr3, nrxx, v_local, &
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ngm, g, nl, alat, grad_vr )
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ngm, g, nl, grad_vr )
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grad_vr = grad_vr * units_Ry2Ha
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deallocate ( v_local )
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! </apsi>
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@ -372,13 +376,19 @@ SUBROUTINE g_tensor_crystal
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! calculate the spin-other-orbit term a'la paratec:
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! int_r j_up(r) x v_h[n_unpaired] d^3r
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allocate ( grad_vh ( 3, nrxx ), vh ( nrxx ) )
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call v_h( rho(:,s_maj)-rho(:,s_min), nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
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nl, ngm, gg, gstart, 1, alat, omega, e_hartree, charge, vh )
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allocate(grad_vh(3,nrxx), vh(nrxx,nspin), aux1(nrxx))
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! transform rho to G-space
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aux1(:) = rho(:,s_maj)-rho(:,s_min)
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CALL cft3( aux1, nr1, nr2, nr3, nrx1, nrx2, nrx3, -1 )
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rhog(:,1) = aux1(nl(:))
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rhog(:,2) = 0.d0
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vh = 0.d0
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call v_h(rhog, e_hartree, charge, vh)
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! <ceres> which spin channel? </ceres>
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call gradient ( nrx1, nrx2, nrx3, nr1, nr2, nr3, nrxx, vh, &
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ngm, g, nl, alat, grad_vh )
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ngm, g, nl, grad_vh )
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grad_vh = grad_vh * units_Ry2Ha
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deallocate ( vh )
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deallocate(vh, aux1)
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! -2*j_bare_dw(r) because of the self-interaction correction:
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! j_bare(r) - [j_bare_up(r)-j_bare_dw(r)] = -2*j_bare_dw(r)
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@ -427,88 +437,95 @@ SUBROUTINE g_tensor_crystal
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delta_g_rmc(i,i) = delta_rmc
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end do
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!
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! ***************** relativistic-mass-correction gipaw *******************
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!
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gipaw_delta_rmc = gipaw_delta_rmc * alpha ** 2 * g_e * units_Ry2Ha * 1e6
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delta_g_rmc_gipaw = 0.0_DP
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do i = 1, 3
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delta_g_rmc_gipaw(i,i) = gipaw_delta_rmc
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end do
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!
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! ***************** diamagnetic reconstruction *******************
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!
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! symmetrize tensors
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!call trntns (delta_g_diamagn, at, bg, -1)
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!call symz(delta_g_diamagn, nsym, s, 1, irt)
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!call trntns (delta_g_diamagn, at, bg, 1)
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delta_g_diamagn(:,:) = delta_g_diamagn(:,:) &
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* g_prime / 4 * units_Ry2Ha * 1e6
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!
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! ***************** paramagnetic reconstruction *******************
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!
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! symmetrize tensors
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!call trntns (delta_g_paramagn, at, bg, -1)
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!call symz(delta_g_paramagn, nsym, s, 1, irt)
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!call trntns (delta_g_paramagn, at, bg, 1)
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delta_g_paramagn(:,:) = delta_g_paramagn(:,:) * g_prime / 2 * 1e6 &
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* units_Ry2Ha
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!
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! ***************** total delta_g *******************
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!
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delta_g_total = delta_g_rmc + delta_g_rmc_gipaw + delta_g_bare &
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+ delta_g_diamagn + delta_g_paramagn + delta_g_soo
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! print results
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write (stdout,*)
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write (stdout,*) '**********************************************'
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write (stdout,*)
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write (stdout,*) 'Delta g - relativistic-mass-correction'
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write (stdout,*)
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write ( stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_rmc(:,:)
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write (stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_rmc(:,:)
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write (stdout,*) '**********************************************'
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write (stdout,*)
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write (stdout,*) 'Delta g - relativistic-mass-correction gipaw'
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write (stdout,*)
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write ( stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_rmc_gipaw(:,:)
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write (stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_rmc_gipaw(:,:)
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write (stdout,*) '**********************************************'
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write (stdout,*)
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write (stdout,*) 'Delta g - spin-orbit-bare'
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write (stdout,*)
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write ( stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_bare(:,:)
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write (stdout,*)
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if (iverbosity > 0) &
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write (stdout, '(3(5X,3(F12.6,2X)/),/)' ) delta_g_bare(:,:)
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call sym_cart_tensor(delta_g_bare)
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write (stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_bare(:,:)
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write (stdout,*) '**********************************************'
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write (stdout,*)
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write (stdout,*) 'Delta g - spin-orbit diamagnetic correction (GIPAW)'
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write (stdout,*)
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write ( stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_diamagn(:,:)
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if (iverbosity > 0) &
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write ( stdout, '(3(5X,3(F12.6,2X)/),/)' ) delta_g_diamagn(:,:)
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call sym_cart_tensor(delta_g_diamagn)
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write (stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_diamagn(:,:)
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write (stdout,*) '**********************************************'
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write (stdout,*)
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write (stdout,*) 'Delta g - spin-orbit paramagnetic correction (GIPAW)'
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write (stdout,*)
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write ( stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_paramagn(:,:)
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if (iverbosity > 0) &
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write (stdout, '(3(5X,3(F12.6,2X)/),/)' ) delta_g_paramagn(:,:)
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call sym_cart_tensor(delta_g_paramagn)
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write (stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_paramagn(:,:)
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write (stdout,*) '**********************************************'
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write (stdout,*)
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write (stdout,*) 'Delta g - spin-other-orbit'
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write (stdout,*)
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write ( stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_soo(:,:)
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if (iverbosity > 0) &
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write (stdout, '(3(5X,3(F12.6,2X)/),/)' ) delta_g_soo(:,:)
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call sym_cart_tensor(delta_g_soo)
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write (stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_soo(:,:)
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write (stdout,*) '**********************************************'
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write (stdout,*)
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write (stdout,*) 'Delta g - spin-other-orbit, version 2'
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write (stdout,*)
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write ( stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_soo_2(:,:)
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if (iverbosity > 0) &
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write (stdout, '(3(5X,3(F12.6,2X)/),/)' ) delta_g_soo_2(:,:)
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call sym_cart_tensor(delta_g_soo_2)
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write (stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_soo_2(:,:)
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write (stdout,*) '**********************************************'
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write (stdout,*)
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write (stdout,*) 'Delta g - total'
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write (stdout,*)
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write ( stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_total(:,:)
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if (iverbosity > 0) &
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write (stdout, '(3(5X,3(F12.6,2X)/),/)' ) delta_g_total(:,:)
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call sym_cart_tensor(delta_g_total)
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write (stdout, '(3(5X,3(F12.6,2X)/))' ) delta_g_total(:,:)
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write (stdout,*) '**********************************************'
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write (stdout,*)
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@ -919,3 +936,4 @@ CONTAINS
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END SUBROUTINE add_to_sigma_para
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END SUBROUTINE g_tensor_crystal
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