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Commit b8770c70 authored by Gregor Michalicek's avatar Gregor Michalicek
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Introduce oUnit to files in diagonalization directory

parent bcb6aed1
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Showing with 24 additions and 21 deletions
diagonalization/chase_diag.F90
View file @ b8770c70
......@@ -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
......
diagonalization/scalapack.F90
View file @ b8770c70
......@@ -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
!
......
diagonalization/symmetrize_matrix.f90
View file @ b8770c70
......@@ -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
......
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