3
0
mirror of https://github.com/triqs/dft_tools synced 2024-11-18 12:03:50 +01:00
dft_tools/fortran/dmftproj/rot_projectmat.f
2013-07-23 20:55:29 +02:00

73 lines
3.3 KiB
Fortran

c ******************************************************************************
c
c TRIQS: a Toolbox for Research in Interacting Quantum Systems
c
c Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn
c
c TRIQS is free software: you can redistribute it and/or modify it under the
c terms of the GNU General Public License as published by the Free Software
c Foundation, either version 3 of the License, or (at your option) any later
c version.
c
c TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
c WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
c FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
c details.
c
c You should have received a copy of the GNU General Public License along with
c TRIQS. If not, see <http://www.gnu.org/licenses/>.
c
c *****************************************************************************/
SUBROUTINE rot_projectmat(mat,l,bottom,top,jatom,isrt)
C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
C %% %%
C %% This subroutine makes the transformation from local to global %%
C %% frame coordinates for the matrices mat in agreement with %%
C %% the atom j considered. %%
C %% %%
C %% mat SHOULD BE IN THE COMPLEX SPHERICAL HARMONICS BASIS. %%
C %% %%
C %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
C Definiton of the variables :
C ----------------------------
USE almblm_data, ONLY : nk
USE common_data
USE symm
IMPLICIT NONE
INTEGER,INTENT(IN) :: l, bottom, top, jatom, isrt
COMPLEX(KIND=8), DIMENSION(-l:l,bottom:top) :: mat
COMPLEX(KIND=8), DIMENSION(-l:l,bottom:top) :: mattmp
COMPLEX(KIND=8), DIMENSION(1:2*l+1,1:2*l+1) :: rot_dmat
INTEGER :: is, ik, isym, lm, lms, ind1, ind2, m
C
DO m=-l,l
mattmp(m,bottom:top)= mat(m,bottom:top)
END DO
C mat is the projector in the local frame (spherical harmonic basis).
C
C The subroutine lapw2 has actually made the computation in the local frame
C BUT with considering the up and the dn elements in the global frame (no rotation in spin-space),
C That's why we have to make the computation only in the spin-space to put entirely the matrix mat in the global frame.
C Moreover, no time-reversal symmetry should be taken into account, since the true "rotloc" matrix is considered in lapw2 (-alm).
C
C The transformation is thus simply achieved by performing the multiplication by rotloc = <x_global | x_local >
C (use of the subroutine dmat)
rot_dmat=0.d0
CALL dmat(l,rotloc(jatom)%a,rotloc(jatom)%b,
& rotloc(jatom)%g,
& REAL(rotloc(jatom)%iprop,KIND=8),rot_dmat,2*l+1)
C Performing the rotation
mattmp(-l:l,bottom:top)=
= MATMUL(rot_dmat(1:2*l+1,1:2*l+1),
& mattmp(-l:l,bottom:top))
C The variable mattmp is then the projector in the global frame (spherical harmonic basis).
C The resulting matrix is stored in mat.
mat(-l:l,bottom:top)=mattmp(-l:l,bottom:top)
C
RETURN
END