Line data    Source code

       1             : !--------------------------------------------------------------------------------
       2             : ! Copyright (c) 2022 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
       3             : ! This file is part of FLEUR and available as free software under the conditions
       4             : ! of the MIT license as expressed in the LICENSE file in more detail.
       5             : !--------------------------------------------------------------------------------
       6             : MODULE m_dfpt_vgen_finalize
       7             :    USE m_juDFT
       8             :    USE m_xcBfield
       9             :    USE m_plot
      10             :    USE m_constants
      11             :    USE m_lattHarmsSphHarmsConv
      12             : 
      13             : CONTAINS
      14             : 
      15           0 :    SUBROUTINE dfpt_vgen_finalize(fmpi,atoms,stars,sym,juphon,noco,nococonv,input,sphhar,vTot,vTot1,vTot1imag,denRot,den1Rot,den1imRot,starsq,killcont)
      16             :       !! Collinear case: put V1Theta+VTheta1 into V1%pw_w together
      17             :       !! Noco case: Correctly rotate back the potential into a 2x2 matrix (TODO)
      18             :         USE m_types
      19             :         USE m_constants
      20             :         USE m_get_int_perturbation
      21             :         USE m_get_mt_perturbation
      22             :         !USE m_rotate_mt_den_tofrom_local
      23             : 
      24             :         IMPLICIT NONE
      25             : 
      26             :         TYPE(t_mpi),      INTENT(IN)    :: fmpi
      27             :         TYPE(t_noco),     INTENT(IN)    :: noco
      28             :         TYPE(t_nococonv), INTENT(IN)    :: nococonv
      29             :         TYPE(t_sym),      INTENT(IN)    :: sym
      30             :         TYPE(t_juphon),   INTENT(IN)    :: juphon
      31             :         TYPE(t_stars),    INTENT(IN)    :: stars, starsq
      32             :         TYPE(t_atoms),    INTENT(IN)    :: atoms
      33             :         TYPE(t_input),    INTENT(IN)    :: input
      34             :         TYPE(t_sphhar),   INTENT(IN)    :: sphhar
      35             :         TYPE(t_potden),   INTENT(IN)    :: vTot
      36             :         TYPE(t_potden),   INTENT(INOUT) :: vTot1, vTot1imag, denRot, den1Rot, den1imRot
      37             :         INTEGER, INTENT(IN) :: killcont(2)
      38             : 
      39             :         INTEGER                         :: i, js, ifft3, iPhonon
      40           0 :         REAL,    ALLOCATABLE :: fftwork(:), vre(:), v1re(:), v1im(:)
      41           0 :         COMPLEX, ALLOCATABLE :: v1full(:)
      42             : 
      43           0 :         iPhonon = 0
      44           0 :         IF (juphon%l_phonon) iPhonon = 1
      45             : 
      46           0 :         ifft3 = 27*stars%mx1*stars%mx2*stars%mx3 !TODO: What if starsq/=stars in that regard?
      47             : 
      48           0 :         ALLOCATE(vre(ifft3),v1re(ifft3),v1im(ifft3),v1full(ifft3),fftwork(ifft3))
      49             : 
      50           0 :         vTot1%pw_w = CMPLX(0.0,0.0)
      51             : 
      52           0 :         IF (.NOT.noco%l_noco) THEN
      53           0 :             DO js = 1, input%jspins
      54           0 :                vre = 0.0; v1re = 0.0; v1im = 0.0
      55           0 :                CALL fft3d(v1re, v1im, vTot1%pw(:, js), starsq, +1)
      56           0 :                CALL fft3d(vre, fftwork, vTot%pw(:, js), stars, +1)
      57           0 :                v1full = killcont(1)*CMPLX(v1re,v1im) * stars%ufft + iPhonon * killcont(2) * vre * starsq%ufft1!-q
      58           0 :                v1re =  REAL(v1full)
      59           0 :                v1im = AIMAG(v1full)
      60           0 :                CALL fft3d(v1re, v1im, vTot1%pw_w(:, js), starsq, -1)
      61             :             END DO
      62             :         ELSE IF(noco%l_noco) THEN
      63           0 :             CALL get_int_global_perturbation(stars,atoms,sym,input,denRot,den1Rot,den1imRot,vTot,vTot1,starsq)
      64           0 :             IF (any(noco%l_unrestrictMT)) CALL get_mt_global_perturbation(atoms,sphhar,sym,denRot,den1Rot,den1imRot,noco,vTot,vTot1,vTot1imag)
      65             :         END IF
      66             : 
      67           0 :     END SUBROUTINE dfpt_vgen_finalize
      68             : 
      69             : END MODULE m_dfpt_vgen_finalize