Commit 6fdd343c authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfix to make most simple ChASE workflow run

...together with Miriam Hinzen.

ChASE now works in fleur_MPI with a single MPI process and without
storage of the eigenvectors of the previous iteration.
parent f9106e3b
......@@ -90,7 +90,6 @@ IMPLICIT NONE
hmat%data_r(j,i) = hmat%data_r(i,j)
end do
end do
! if(first_entry_franza) then
call chase_r(hmat%data_r, hmat%matsize1, eigenvectors_r, eigenvalues, nev, nex, 25, 1e-10, 'R', 'S' )
! else
......@@ -100,7 +99,7 @@ IMPLICIT NONE
ne = nev
! --> recover the generalized eigenvectors z by solving z' = l^t * z
CALL dtrtrs('U','N','N',hmat%matsize1,nev,smat%data_r,eigenvectors_r,zmat%matsize1,info)
CALL dtrtrs('U','N','N',hmat%matsize1,nev,smat%data_r,smat%matsize1,eigenvectors_r,zmat%matsize1,info)
IF (info.NE.0) THEN
WRITE (6,*) 'Error in dtrtrs: info =',info
CALL juDFT_error("Diagonalization failed",calledby="chase_diag")
......@@ -166,7 +165,7 @@ IMPLICIT NONE
ne = nev
! --> recover the generalized eigenvectors z by solving z' = l^t * z
CALL ztrtrs('U','N','N',hmat%matsize1,nev,smat%data_c,eigenvectors_c,zmat%matsize1,info)
CALL ztrtrs('U','N','N',hmat%matsize1,nev,smat%data_c,smat%matsize1,eigenvectors_c,zmat%matsize1,info)
IF (info.NE.0) THEN
WRITE (6,*) 'Error in ztrtrs: info =',info
CALL juDFT_error("Diagonalization failed",calledby="chase_diag")
......
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