diff --git a/diagonalization/chase_diag.F90 b/diagonalization/chase_diag.F90 index 8746afe1381625e06f95ef3e3ecb6e2a5b22cd6d..05328730e335b4603c4733fd3fe5fe3430da2100 100644 --- a/diagonalization/chase_diag.F90 +++ b/diagonalization/chase_diag.F90 @@ -8,6 +8,7 @@ MODULE m_chase_diag #ifdef CPP_CHASE USE m_judft + USE m_constants IMPLICIT NONE interface @@ -212,7 +213,7 @@ CONTAINS ! --> where a' = (l)^-1 * a * (l^t)^-1 and z' = l^t * z CALL dsygst(1,'U',smat%matsize1,hmat%data_r,SIZE(hmat%data_r,1),smat%data_r,SIZE(smat%data_r,1),info) IF (info.NE.0) THEN - WRITE (6,*) 'Error in dsygst: info =',info + WRITE (oUnit,*) 'Error in dsygst: info =',info CALL juDFT_error("Diagonalization failed",calledby="chase_diag") ENDIF @@ -240,7 +241,7 @@ CONTAINS ! --> recover the generalized eigenvectors z by solving z' = l^t * z CALL dtrtrs('U','N','N',hmat%matsize1,nev,smat%data_r,smat%matsize1,zMatTemp%data_r,zmat%matsize1,info) IF (info.NE.0) THEN - WRITE (6,*) 'Error in dtrtrs: info =',info + WRITE (oUnit,*) 'Error in dtrtrs: info =',info CALL juDFT_error("Diagonalization failed",calledby="chase_diag") ENDIF @@ -266,7 +267,7 @@ CONTAINS ! --> where a' = (l)^-1 * a * (l^t)^-1 and z' = l^t * z CALL zhegst(1,'U',smat%matsize1,hmat%data_c,SIZE(hmat%data_c,1),smat%data_c,SIZE(smat%data_c,1),info) IF (info.NE.0) THEN - WRITE (6,*) 'Error in zhegst: info =',info + WRITE (oUnit,*) 'Error in zhegst: info =',info CALL juDFT_error("Diagonalization failed",calledby="chase_diag") ENDIF @@ -295,7 +296,7 @@ CONTAINS ! --> recover the generalized eigenvectors z by solving z' = l^t * z CALL ztrtrs('U','N','N',hmat%matsize1,nev,smat%data_c,smat%matsize1,zMatTemp%data_c,zmat%matsize1,info) IF (info.NE.0) THEN - WRITE (6,*) 'Error in ztrtrs: info =',info + WRITE (oUnit,*) 'Error in ztrtrs: info =',info CALL juDFT_error("Diagonalization failed",calledby="chase_diag") ENDIF @@ -356,7 +357,7 @@ CONTAINS CALL pdsygst(1,'U',smat%global_size1,hmat%data_r,1,1,hmat%blacsdata%blacs_desc,smat%data_r,1,1,smat%blacsdata%blacs_desc,scale,info) IF (ABS(scale-1)>1E-10) call judft_error("Scale parameter not implemented in chase_diag") IF (info.NE.0) THEN - WRITE (6,*) 'Error in pdsygst: info =',info + WRITE (oUnit,*) 'Error in pdsygst: info =',info CALL juDFT_error("Diagonalization failed",calledby="chase_diag") ENDIF ELSE @@ -368,7 +369,7 @@ CONTAINS CALL pzhegst(1,'U',smat%global_size1,hmat%data_c,1,1,smat%blacsdata%blacs_desc,smat%data_c,1,1,smat%blacsdata%blacs_desc,scale,info) IF (ABS(scale-1)>1E-10) call judft_error("Scale parameter not implemented in chase_diag") IF (info.NE.0) THEN - WRITE (6,*) 'Error in pzhegst: info =',info + WRITE (oUnit,*) 'Error in pzhegst: info =',info CALL juDFT_error("Diagonalization failed",calledby="chase_diag") ENDIF END IF @@ -425,7 +426,7 @@ CONTAINS hmat%data_c,1,1,smat%blacsdata%blacs_desc,info) END IF IF (info.NE.0) THEN - WRITE (6,*) 'Error in p?trtrs: info =',info + WRITE (oUnit,*) 'Error in p?trtrs: info =',info CALL juDFT_error("Diagonalization failed",calledby="chase_diag") ENDIF diff --git a/diagonalization/scalapack.F90 b/diagonalization/scalapack.F90 index e633db86a6ce076c6a20b96d8a271018a79ec1a5..c9d468f31a982632fbc42126ce517554fd7fecd1 100644 --- a/diagonalization/scalapack.F90 +++ b/diagonalization/scalapack.F90 @@ -24,6 +24,7 @@ CONTAINS ! #include"cpp_double.h" USE m_juDFT + USE m_constants USE m_types_mpimat USE m_types_mat IMPLICIT NONE @@ -203,38 +204,38 @@ CONTAINS endif CALL timestop("SCALAPACK call") IF (ierr .NE. 0) THEN - !IF (ierr /= 2) WRITE (6,*) myid,' error in pzhegvx/pdsygvx, ierr=',ierr - !IF (ierr <= 0) WRITE (6,*) myid,' illegal input argument' + !IF (ierr /= 2) WRITE (oUnit,*) myid,' error in pzhegvx/pdsygvx, ierr=',ierr + !IF (ierr <= 0) WRITE (oUnit,*) myid,' illegal input argument' IF (MOD(ierr,2) /= 0) THEN - !WRITE (6,*) myid,'some eigenvectors failed to converge' + !WRITE (oUnit,*) myid,'some eigenvectors failed to converge' eigs: DO i = 1, ne IF (ifail(i) /= 0) THEN - !WRITE (6,*) myid,' eigenvector',ifail(i), 'failed to converge' + !WRITE (oUnit,*) myid,' eigenvector',ifail(i), 'failed to converge' ELSE EXIT eigs ENDIF ENDDO eigs - !CALL CPP_flush(6) + !CALL CPP_flush(oUnit) ENDIF IF (MOD(ierr/4,2).NE.0) THEN - !WRITE(6,*) myid,' only',num2,' eigenvectors converged' - !CALL CPP_flush(6) + !WRITE(oUnit,*) myid,' only',num2,' eigenvectors converged' + !CALL CPP_flush(oUnit) ENDIF IF (MOD(ierr/8,2).NE.0) THEN - !WRITE(6,*) myid,' PDSTEBZ failed to compute eigenvalues' + !WRITE(oUnit,*) myid,' PDSTEBZ failed to compute eigenvalues' CALL judft_warn("SCALAPACK failed to solve eigenvalue problem",calledby="scalapack.f90") ENDIF IF (MOD(ierr/16,2).NE.0) THEN - !WRITE(6,*) myid,' B was not positive definite, Cholesky failed at',ifail(1) + !WRITE(oUnit,*) myid,' B was not positive definite, Cholesky failed at',ifail(1) CALL judft_warn("SCALAPACK failed: B was not positive definite",calledby="scalapack.f90") ENDIF ENDIF IF (num2 < num1) THEN !IF (myid ==0) THEN - WRITE(6,*) 'Not all eigenvalues wanted are found' - WRITE(6,*) 'number of eigenvalues/vectors wanted',num1 - WRITE(6,*) 'number of eigenvalues/vectors found',num2 - !CALL CPP_flush(6) + WRITE(oUnit,*) 'Not all eigenvalues wanted are found' + WRITE(oUnit,*) 'number of eigenvalues/vectors wanted',num1 + WRITE(oUnit,*) 'number of eigenvalues/vectors found',num2 + !CALL CPP_flush(oUnit) !ENDIF ENDIF ! diff --git a/diagonalization/symmetrize_matrix.f90 b/diagonalization/symmetrize_matrix.f90 index 0db9a39f8c975fc98aa1cdab604023382acba863..509193442d6c22bf7f018124cb4bf122421bdf05 100644 --- a/diagonalization/symmetrize_matrix.f90 +++ b/diagonalization/symmetrize_matrix.f90 @@ -10,6 +10,7 @@ MODULE m_symmetrize_matrix CONTAINS SUBROUTINE symmetrize_matrix(mpi,noco,kpts,nk,hmat,smat) USE m_types + USE m_constants IMPLICIT NONE TYPE(t_mpi),INTENT(IN) :: mpi TYPE(t_noco),INTENT(in) :: noco @@ -31,7 +32,7 @@ CONTAINS IF (mpi%irank==0) THEN PRINT *,"Complex matrix made real" - WRITE(6,*) "Complex matrix made real" + WRITE(oUnit,*) "Complex matrix made real" END IF !We are using Gamma point, so matrix should be real