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Avoid accessing unassociated pointers

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svn-origin-rev: 15774
This commit is contained in:
Iain Bethune 2015-08-28 10:51:07 +00:00
parent b0fe70ac6a
commit 834189a2c7
1 changed files with 40 additions and 31 deletions
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71
src/qs_core_hamiltonian.F
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@ -591,18 +591,21 @@ CONTAINS
CALL section_vals_val_get(qs_env%input,"DFT%PRINT%AO_MATRICES%NDIGITS",i_val=after,error=error)
after = MIN(MAX(after,1),16)
CALL get_qs_env(qs_env, matrix_s_kp=matrixkp_s, error=error)
DO ic=1,SIZE(matrixkp_s,2)
CALL cp_dbcsr_write_sparse_matrix(matrixkp_s(1,ic)%matrix,4,after,qs_env,para_env,&
output_unit=iw,error=error)
END DO
IF (BTEST(cp_print_key_should_output(logger%iter_info,qs_env%input,&
"DFT%PRINT%AO_MATRICES/DERIVATIVES",error=error),cp_p_file)) THEN
IF (ASSOCIATED(matrixkp_s)) THEN
DO ic=1,SIZE(matrixkp_s,2)
DO i=2,SIZE(matrix_s)
CALL cp_dbcsr_write_sparse_matrix(matrixkp_s(i,ic)%matrix,4,after,qs_env,para_env,&
output_unit=iw,error=error)
END DO
CALL cp_dbcsr_write_sparse_matrix(matrixkp_s(1,ic)%matrix,4,after,qs_env,para_env,&
output_unit=iw,error=error)
END DO
IF (BTEST(cp_print_key_should_output(logger%iter_info,qs_env%input,&
"DFT%PRINT%AO_MATRICES/DERIVATIVES",error=error),cp_p_file) &
.AND. ASSOCIATED(matrix_s)) THEN
DO ic=1,SIZE(matrixkp_s,2)
DO i=2,SIZE(matrix_s)
CALL cp_dbcsr_write_sparse_matrix(matrixkp_s(i,ic)%matrix,4,after,qs_env,para_env,&
output_unit=iw,error=error)
END DO
END DO
END IF
END IF
CALL cp_print_key_finished_output(iw,logger,qs_env%input,&
"DFT%PRINT%AO_MATRICES/OVERLAP", error=error)
@ -616,10 +619,12 @@ CONTAINS
CALL section_vals_val_get(qs_env%input,"DFT%PRINT%AO_MATRICES%NDIGITS",i_val=after,error=error)
after = MIN(MAX(after,1),16)
CALL get_qs_env(qs_env, kinetic_kp=matrixkp_t, error=error)
DO ic=1,SIZE(matrixkp_t,2)
CALL cp_dbcsr_write_sparse_matrix(matrixkp_t(1,ic)%matrix,4,after,qs_env,para_env,&
output_unit=iw,error=error)
END DO
IF (ASSOCIATED(matrixkp_t)) THEN
DO ic=1,SIZE(matrixkp_t,2)
CALL cp_dbcsr_write_sparse_matrix(matrixkp_t(1,ic)%matrix,4,after,qs_env,para_env,&
output_unit=iw,error=error)
END DO
END IF
CALL cp_print_key_finished_output(iw,logger,qs_env%input,&
"DFT%PRINT%AO_MATRICES/KINETIC_ENERGY", error=error)
END IF
@ -632,19 +637,21 @@ CONTAINS
CALL section_vals_val_get(qs_env%input,"DFT%PRINT%AO_MATRICES%NDIGITS",i_val=after,error=error)
after = MIN(MAX(after,1),16)
CALL get_qs_env(qs_env,matrix_h_kp=matrixkp_h,kinetic_kp=matrixkp_t,error=error)
IF(SIZE(matrixkp_h,2) == 1) THEN
CALL cp_dbcsr_allocate_matrix_set(matrix_v,1,error=error)
ALLOCATE (matrix_v(1)%matrix)
CALL cp_dbcsr_init(matrix_v(1)%matrix, error=error)
CALL cp_dbcsr_copy(matrix_v(1)%matrix,matrixkp_h(1,1)%matrix,name="POTENTIAL ENERGY MATRIX",error=error)
CALL cp_dbcsr_add(matrix_v(1)%matrix,matrixkp_t(1,1)%matrix,&
alpha_scalar=1.0_dp,beta_scalar=-1.0_dp,error=error)
CALL cp_dbcsr_write_sparse_matrix(matrix_v(1)%matrix,4,after,qs_env,para_env,output_unit=iw,error=error)
CALL cp_dbcsr_deallocate_matrix_set(matrix_v,error=error)
ELSE
CALL cp_unimplemented_error(fromWhere=routineP, &
message="Printing of potential energy matrix not implemented for k-points", &
error=error, error_level=cp_warning_level)
IF (ASSOCIATED(matrixkp_h)) THEN
IF (SIZE(matrixkp_h,2) == 1) THEN
CALL cp_dbcsr_allocate_matrix_set(matrix_v,1,error=error)
ALLOCATE (matrix_v(1)%matrix)
CALL cp_dbcsr_init(matrix_v(1)%matrix, error=error)
CALL cp_dbcsr_copy(matrix_v(1)%matrix,matrixkp_h(1,1)%matrix,name="POTENTIAL ENERGY MATRIX",error=error)
CALL cp_dbcsr_add(matrix_v(1)%matrix,matrixkp_t(1,1)%matrix,&
alpha_scalar=1.0_dp,beta_scalar=-1.0_dp,error=error)
CALL cp_dbcsr_write_sparse_matrix(matrix_v(1)%matrix,4,after,qs_env,para_env,output_unit=iw,error=error)
CALL cp_dbcsr_deallocate_matrix_set(matrix_v,error=error)
ELSE
CALL cp_unimplemented_error(fromWhere=routineP, &
message="Printing of potential energy matrix not implemented for k-points", &
error=error, error_level=cp_warning_level)
END IF
END IF
CALL cp_print_key_finished_output(iw,logger,qs_env%input,&
"DFT%PRINT%AO_MATRICES/POTENTIAL_ENERGY", error=error)
@ -658,10 +665,12 @@ CONTAINS
CALL section_vals_val_get(qs_env%input,"DFT%PRINT%AO_MATRICES%NDIGITS",i_val=after,error=error)
after = MIN(MAX(after,1),16)
CALL get_qs_env(qs_env, matrix_h_kp=matrixkp_h, error=error)
DO ic=1,SIZE(matrixkp_h,2)
CALL cp_dbcsr_write_sparse_matrix(matrixkp_h(1,ic)%matrix,4,after,qs_env,para_env,&
output_unit=iw,error=error)
END DO
IF (ASSOCIATED(matrixkp_h)) THEN
DO ic=1,SIZE(matrixkp_h,2)
CALL cp_dbcsr_write_sparse_matrix(matrixkp_h(1,ic)%matrix,4,after,qs_env,para_env,&
output_unit=iw,error=error)
END DO
END IF
CALL cp_print_key_finished_output(iw,logger,qs_env%input,&
"DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN", error=error)
END IF