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Relax tolerance for abort and add warning level in check_diag
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@mkrack
mkrack committed Mar 24, 2021
1 parent 3b4152c commit 0ed8c19
Showing 1 changed file with 33 additions and 10 deletions.
43 changes: 33 additions & 10 deletions src/fm/cp_fm_diag.F
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Original file line number Diff line number Diff line change
Expand Up @@ -47,6 +47,7 @@ MODULE cp_fm_diag
cp_fm_to_fm, &
cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger, &
cp_logger_get_default_io_unit, &
cp_logger_get_default_unit_nr, &
cp_logger_get_unit_nr, &
cp_logger_type
Expand Down Expand Up @@ -209,8 +210,10 @@ SUBROUTINE check_diag(matrix, eigenvectors, nvec)
CHARACTER(LEN=*), PARAMETER :: routineN = 'check_diag'
CHARACTER(LEN=5), DIMENSION(2), PARAMETER :: diag_driver = (/"SYEVD", &
"ELPA "/)
REAL(KIND=dp), PARAMETER :: eps = 1.0E-12_dp
REAL(KIND=dp), PARAMETER :: eps_abort = 1.0E-9_dp, &
eps_warning = 1.0E-12_dp

TYPE(cp_logger_type), POINTER :: logger
INTEGER :: handle, i, j, ncol, nrow, output_unit
LOGICAL :: check_eigenvectors
#if defined(__SCALAPACK)
Expand All @@ -221,13 +224,17 @@ SUBROUTINE check_diag(matrix, eigenvectors, nvec)
#endif

CALL timeset(routineN, handle)

NULLIFY (logger)
logger => cp_get_default_logger()
output_unit = cp_logger_get_default_io_unit(logger)

#if defined(__CHECK_DIAG)
check_eigenvectors = .TRUE.
#else
check_eigenvectors = .FALSE.
#endif
IF (check_eigenvectors) THEN
output_unit = cp_logger_get_default_unit_nr()
#if defined(__SCALAPACK)
nrow = eigenvectors%matrix_struct%nrow_global
ncol = MIN(eigenvectors%matrix_struct%ncol_global, nvec)
Expand All @@ -243,20 +250,28 @@ SUBROUTINE check_diag(matrix, eigenvectors, nvec)
CALL infog2l(i, j, desca, nprow, npcol, myprow, mypcol, il, jl, iprow, ipcol)
IF ((iprow == myprow) .AND. (ipcol == mypcol)) THEN
IF (i == j) THEN
IF (ABS(matrix%local_data(il, jl) - 1.0_dp) > eps) THEN
IF (ABS(matrix%local_data(il, jl) - 1.0_dp) > eps_warning) THEN
WRITE (UNIT=output_unit, FMT="(/,T2,A,/,T2,A,I0,A,I0,A,F0.12,/,T2,A)") &
"The eigenvectors returned by "//TRIM(diag_driver(diag_type))//" are not orthonormal", &
"Matrix element (", i, ", ", j, ") = ", matrix%local_data(il, jl), &
"The expected value is 1"
CPABORT("ERROR in "//routineN//": Check of matrix diagonalization failed")
IF (ABS(matrix%local_data(il, jl) - 1.0_dp) > eps_abort) THEN
CPABORT("ERROR in "//routineN//": Check of matrix diagonalization failed")
ELSE
CPWARN("Check of matrix diagonalization failed in routine "//routineN)
END IF
END IF
ELSE
IF (ABS(matrix%local_data(il, jl)) > eps) THEN
IF (ABS(matrix%local_data(il, jl)) > eps_warning) THEN
WRITE (UNIT=output_unit, FMT="(/,T2,A,/,T2,A,I0,A,I0,A,F0.12,/,T2,A)") &
"The eigenvectors returned by "//TRIM(diag_driver(diag_type))//" are not orthonormal", &
"Matrix element (", i, ", ", j, ") = ", matrix%local_data(il, jl), &
"The expected value is 0"
CPABORT("ERROR in "//routineN//": Check of matrix diagonalization failed")
IF (ABS(matrix%local_data(il, jl)) > eps_abort) THEN
CPABORT("ERROR in "//routineN//": Check of matrix diagonalization failed")
ELSE
CPWARN("Check of matrix diagonalization failed in routine "//routineN)
END IF
END IF
END IF
END IF
Expand All @@ -272,20 +287,28 @@ SUBROUTINE check_diag(matrix, eigenvectors, nvec)
DO i = 1, ncol
DO j = 1, ncol
IF (i == j) THEN
IF (ABS(matrix%local_data(i, j) - 1.0_dp) > eps) THEN
IF (ABS(matrix%local_data(i, j) - 1.0_dp) > eps_warning) THEN
WRITE (UNIT=output_unit, FMT="(/,T2,A,/,T2,A,I0,A,I0,A,F0.12,/,T2,A)") &
"The eigenvectors returned by "//TRIM(diag_driver(diag_type))//" are not orthonormal", &
"Matrix element (", i, ", ", j, ") = ", matrix%local_data(i, j), &
"The expected value is 1"
CPABORT("ERROR in "//routineN//": Check of matrix diagonalization failed")
IF (ABS(matrix%local_data(i, j) - 1.0_dp) > eps_abort) THEN
CPABORT("ERROR in "//routineN//": Check of matrix diagonalization failed")
ELSE
CPWARN("Check of matrix diagonalization failed in routine "//routineN)
END IF
END IF
ELSE
IF (ABS(matrix%local_data(i, j)) > eps) THEN
IF (ABS(matrix%local_data(i, j)) > eps_warning) THEN
WRITE (UNIT=output_unit, FMT="(/,T2,A,/,T2,A,I0,A,I0,A,F0.12,/,T2,A)") &
"The eigenvectors returned by "//TRIM(diag_driver(diag_type))//" are not orthonormal", &
"Matrix element (", i, ", ", j, ") = ", matrix%local_data(i, j), &
"The expected value is 0"
CPABORT("ERROR in "//routineN//": Check of matrix diagonalization failed")
IF (ABS(matrix%local_data(i, j)) > eps_abort) THEN
CPABORT("ERROR in "//routineN//": Check of matrix diagonalization failed")
ELSE
CPWARN("Check of matrix diagonalization failed in routine "//routineN)
END IF
END IF
END IF
END DO
Expand Down

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