From cfae6ae9157218554eb64df3c506fd3dfaabcecd Mon Sep 17 00:00:00 2001 From: Alfio Lazzaro Date: Thu, 5 Jul 2018 18:19:29 +0000 Subject: [PATCH] Fix conventions svn-origin-rev: 18506 --- src/almo_scf_optimizer.F | 39 ++++++++++++++++++------------ src/iterate_matrix.F | 2 +- tools/conventions/conventions.supp | 2 ++ 3 files changed, 27 insertions(+), 16 deletions(-) diff --git a/src/almo_scf_optimizer.F b/src/almo_scf_optimizer.F index 96e1d13dab..db4e1f1bb7 100644 --- a/src/almo_scf_optimizer.F +++ b/src/almo_scf_optimizer.F @@ -5574,7 +5574,7 @@ CONTAINS #if 0 !penalty_only=.TRUE. - WRITE (*, *) "prefactor0:", penalty_occ_vol_prefactor + WRITE (unit_nr, *) "prefactor0:", penalty_occ_vol_prefactor !IF (penalty_occ_vol) THEN CALL dbcsr_desymmetrize(m_s, & m_prec_out) @@ -6367,9 +6367,9 @@ CONTAINS CALL dbcsr_copy(m_zet(ispin), m_grad(ispin)) CALL dbcsr_trace(m_delta(ispin), m_zet(ispin), alpha) - WRITE (*, *) "trace(grad.delta): ", alpha + WRITE (unit_nr, *) "trace(grad.delta): ", alpha alpha = -1.0_dp/(penalty_occ_vol_pf2(ispin)*alpha-1.0_dp) - WRITE (*, *) "correction alpha: ", alpha + WRITE (unit_nr, *) "correction alpha: ", alpha CALL dbcsr_scale(m_delta(ispin), alpha) ENDDO @@ -6405,14 +6405,14 @@ CONTAINS retain_sparsity=.TRUE.) CALL dbcsr_norm(m_zet(ispin), dbcsr_norm_maxabsnorm, & norm_scalar=alpha) - WRITE (*, "(A50,2F20.10)") "Occupied-space projection of the step", alpha + WRITE (unit_nr, "(A50,2F20.10)") "Occupied-space projection of the step", alpha CALL dbcsr_add(m_zet(ispin), m_delta(ispin), -1.0_dp, 1.0_dp) CALL dbcsr_norm(m_zet(ispin), dbcsr_norm_maxabsnorm, & norm_scalar=alpha) - WRITE (*, "(A50,2F20.10)") "Virtual-space projection of the step", alpha + WRITE (unit_nr, "(A50,2F20.10)") "Virtual-space projection of the step", alpha CALL dbcsr_norm(m_delta(ispin), dbcsr_norm_maxabsnorm, & norm_scalar=alpha) - WRITE (*, "(A50,2F20.10)") "Full step", alpha + WRITE (unit_nr, "(A50,2F20.10)") "Full step", alpha CALL dbcsr_release(m_tmp_oo_1) CALL dbcsr_release(m_tmp_oo_2) @@ -6815,7 +6815,7 @@ CONTAINS INTEGER :: ao_hori_offset, ao_vert_offset, block_col, block_row, col, H_size, handle, ii, & INFO, jj, lev1_hori_offset, lev1_vert_offset, lev2_hori_offset, lev2_vert_offset, LWORK, & - nblkcols_tot, nblkrows_tot, ncores, orb_i, orb_j, row, zero_neg_eiv + nblkcols_tot, nblkrows_tot, ncores, orb_i, orb_j, row, unit_nr, zero_neg_eiv INTEGER, ALLOCATABLE, DIMENSION(:) :: ao_block_sizes, ao_domain_sizes, & mo_block_sizes INTEGER, DIMENSION(:), POINTER :: ao_blk_sizes, mo_blk_sizes @@ -6826,12 +6826,21 @@ CONTAINS REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: F_ao_block, F_mo_block, H, Hinv, & S_ao_block, S_mo_block, test, test2 REAL(KIND=dp), DIMENSION(:, :), POINTER :: block_p, p_new_block + TYPE(cp_logger_type), POINTER :: logger TYPE(dbcsr_distribution_type) :: main_dist TYPE(dbcsr_type) :: matrix_F_ao_sym, matrix_F_mo_sym, & matrix_S_ao_sym, matrix_S_mo_sym CALL timeset(routineN, handle) + ! get a useful output_unit + logger => cp_get_default_logger() + IF (logger%para_env%mepos == logger%para_env%source) THEN + unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.) + ELSE + unit_nr = -1 + ENDIF + !JHU use and test for unused debug variables CPASSERT(ASSOCIATED(blacs_env)) CPASSERT(ASSOCIATED(para_env)) @@ -6885,8 +6894,8 @@ CONTAINS penalty_prefactor_local = 0.0_dp ENDIF - WRITE (*, *) "penalty_prefactor_local: ", penalty_prefactor_local - WRITE (*, *) "penalty_prefactor_2: ", penalty_occ_vol_pf2 + WRITE (unit_nr, *) "penalty_prefactor_local: ", penalty_prefactor_local + WRITE (unit_nr, *) "penalty_prefactor_2: ", penalty_occ_vol_pf2 !CALL dbcsr_print(matrix_grad) !CALL dbcsr_print(matrix_F_ao_sym) @@ -7302,7 +7311,7 @@ CONTAINS ALLOCATE (WORK(MAX(1, LWORK))) CALL DSYEV('V', 'L', H_size, Hinv, H_size, eigenvalues, WORK, LWORK, INFO) IF (INFO .NE. 0) THEN - WRITE (*, *) 'DSYEV ERROR MESSAGE: ', INFO + WRITE (unit_nr, *) 'DSYEV ERROR MESSAGE: ', INFO CPABORT("DSYEV failed") END IF DEALLOCATE (WORK) @@ -7332,7 +7341,7 @@ CONTAINS ALLOCATE (test(H_size, H_size)) zero_neg_eiv = 0 DO jj = 1, H_size - WRITE (*, "(I10,F20.10,F20.10)") jj, eigenvalues(jj), Step_vec(jj) + WRITE (unit_nr, "(I10,F20.10,F20.10)") jj, eigenvalues(jj), Step_vec(jj) IF (eigenvalues(jj) .GT. eps_zero) THEN test(jj, :) = Hinv(:, jj)/eigenvalues(jj) ELSE @@ -7340,7 +7349,7 @@ CONTAINS zero_neg_eiv = zero_neg_eiv+1 ENDIF ENDDO - WRITE (*, *) 'ZERO OR NEGATIVE EIGENVALUES: ', zero_neg_eiv + WRITE (unit_nr, *) 'ZERO OR NEGATIVE EIGENVALUES: ', zero_neg_eiv DEALLOCATE (Step_vec) ALLOCATE (test2(H_size, H_size)) @@ -7400,7 +7409,7 @@ CONTAINS test_error = test_error+test(jj, ii)*test(jj, ii) ENDDO ENDDO - WRITE (*, *) "Hessian inversion error: ", SQRT(test_error) + WRITE (unit_nr, *) "Hessian inversion error: ", SQRT(test_error) DEALLOCATE (test) ! prepare the output vector @@ -7414,7 +7423,7 @@ CONTAINS tmpr(:) = MATMUL(H, Step_vec) tmp(:) = tmpr(:)+Grad_vec(:) DEALLOCATE (tmpr) - WRITE (*, *) "NEWTOV step error: ", MAXVAL(ABS(tmp)) + WRITE (unit_nr, *) "NEWTOV step error: ", MAXVAL(ABS(tmp)) DEALLOCATE (tmp) @@ -7509,7 +7518,7 @@ CONTAINS 1.0_dp, 1.0_dp) CALL dbcsr_norm(matrix_S_ao_sym, dbcsr_norm_maxabsnorm, & norm_scalar=test_error) - WRITE (*, *) "NEWTOL step error: ", test_error + WRITE (unit_nr, *) "NEWTOL step error: ", test_error CALL dbcsr_release(matrix_S_ao_sym) CALL dbcsr_release(matrix_F_ao_sym) diff --git a/src/iterate_matrix.F b/src/iterate_matrix.F index 865d846245..f79e0bdfe2 100644 --- a/src/iterate_matrix.F +++ b/src/iterate_matrix.F @@ -402,7 +402,7 @@ CONTAINS IF (maxnorm_matrix > convergence) THEN converged = .FALSE. IF (unit_nr > 0) THEN - WRITE (*, *) 'Final convergence check failed' + WRITE (unit_nr, *) 'Final convergence check failed' ENDIF ENDIF diff --git a/tools/conventions/conventions.supp b/tools/conventions/conventions.supp index 1da541546f..a2dfef9fbc 100644 --- a/tools/conventions/conventions.supp +++ b/tools/conventions/conventions.supp @@ -58,6 +58,8 @@ Flag __SCALAPACK2 not mentioned in INSTALL Flag __F2008 not mentioned in cp2k_flags() al_system_dynamics.F: Found WRITE statement with hardcoded unit in "dump_vel" almo_scf.F: Found WRITE statement with hardcoded unit in "almo_scf_init" +almo_scf_optimizer.F: Found CLOSE statement in procedure "print_mathematica_matrix" +almo_scf_optimizer.F: Found OPEN statement in procedure "print_mathematica_matrix" base_hooks.F: Found CALL m_abort in procedure "cp_abort" base_hooks.F: Found STOP statement in procedure "cp__a" base_hooks.F: Found STOP statement in procedure "cp__b"