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