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Fix conventions

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svn-origin-rev: 18506
This commit is contained in:
Alfio Lazzaro 2018-07-05 18:19:29 +00:00
parent 1106260432
commit cfae6ae915
3 changed files with 27 additions and 16 deletions
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39
src/almo_scf_optimizer.F
View file

@ -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)

2
src/iterate_matrix.F
View file

@ -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

2
tools/conventions/conventions.supp
View file

@ -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"