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oschuettoschuett
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Remove cp_error_type (Vedran Miletic)
svn-origin-rev: 15915
1 parent 65ac95d commit fbfeb0d

798 files changed

Lines changed: 66078 additions & 82211 deletions

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‎src/admm_dm_methods.F‎

Lines changed: 101 additions & 131 deletions
Large diffs are not rendered by default.

‎src/admm_dm_types.F‎

Lines changed: 2 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -96,20 +96,18 @@ END SUBROUTINE admm_dm_create
9696
! *****************************************************************************
9797
!> \brief Release a admm_dm type
9898
!> \param admm_dm ...
99-
!> \param error ...
10099
!> \author Ole Schuett
101100
! *****************************************************************************
102-
SUBROUTINE admm_dm_release(admm_dm, error)
101+
SUBROUTINE admm_dm_release(admm_dm)
103102
TYPE(admm_dm_type), POINTER :: admm_dm
104-
TYPE(cp_error_type), INTENT(inout) :: error
105103

106104
CHARACTER(LEN=*), PARAMETER :: routineN = 'admm_dm_release', &
107105
routineP = moduleN//':'//routineN
108106

109107
IF(.NOT. ASSOCIATED(admm_dm)) RETURN
110108

111109
IF(ASSOCIATED(admm_dm%matrix_a)) THEN
112-
CALL cp_dbcsr_release(admm_dm%matrix_a, error)
110+
CALL cp_dbcsr_release(admm_dm%matrix_a)
113111
DEALLOCATE(admm_dm%matrix_a)
114112
ENDIF
115113

‎src/admm_methods.F‎

Lines changed: 323 additions & 389 deletions
Large diffs are not rendered by default.

‎src/admm_types.F‎

Lines changed: 99 additions & 111 deletions
Large diffs are not rendered by default.

‎src/admm_utils.F‎

Lines changed: 41 additions & 53 deletions
Original file line numberDiff line numberDiff line change
@@ -45,13 +45,11 @@ MODULE admm_utils
4545
!> \param ispin ...
4646
!> \param admm_env ...
4747
!> \param ks_matrix ...
48-
!> \param error ...
4948
! *****************************************************************************
50-
SUBROUTINE admm_correct_for_eigenvalues(ispin, admm_env, ks_matrix, error)
49+
SUBROUTINE admm_correct_for_eigenvalues(ispin, admm_env, ks_matrix)
5150
INTEGER, INTENT(IN) :: ispin
5251
TYPE(admm_type), POINTER :: admm_env
5352
TYPE(cp_dbcsr_type), POINTER :: ks_matrix
54-
TYPE(cp_error_type), INTENT(INOUT) :: error
5553

5654
INTEGER :: nao_aux_fit, nao_orb
5755
TYPE(cp_dbcsr_type), POINTER :: work
@@ -65,62 +63,58 @@ SUBROUTINE admm_correct_for_eigenvalues(ispin, admm_env, ks_matrix, error)
6563
!* remove what has been added and add the correction
6664
NULLIFY(work)
6765
ALLOCATE(work)
68-
CALL cp_dbcsr_init (work, error)
66+
CALL cp_dbcsr_init (work)
6967
CALL cp_dbcsr_create(work, 'work', &
7068
cp_dbcsr_distribution(ks_matrix), dbcsr_type_symmetric, cp_dbcsr_row_block_sizes(ks_matrix),&
7169
cp_dbcsr_col_block_sizes(ks_matrix), &
7270
cp_dbcsr_get_data_size(ks_matrix),&
73-
cp_dbcsr_get_data_type(ks_matrix), error=error)
71+
cp_dbcsr_get_data_type(ks_matrix))
7472

75-
CALL cp_dbcsr_copy(work, ks_matrix, error=error)
76-
CALL cp_dbcsr_set(work, 0.0_dp, error)
77-
CALL copy_fm_to_dbcsr(admm_env%ks_to_be_merged(ispin)%matrix, work, keep_sparsity=.TRUE.,&
78-
error=error)
73+
CALL cp_dbcsr_copy(work, ks_matrix)
74+
CALL cp_dbcsr_set(work, 0.0_dp)
75+
CALL copy_fm_to_dbcsr(admm_env%ks_to_be_merged(ispin)%matrix, work, keep_sparsity=.TRUE.)
7976

80-
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, -1.0_dp, error)
77+
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, -1.0_dp)
8178

8279
! ** calculate A^T*H_tilde*A
8380
CALL cp_gemm('N','N',nao_aux_fit,nao_orb,nao_aux_fit,&
8481
1.0_dp, admm_env%K(ispin)%matrix,admm_env%A, 0.0_dp,&
85-
admm_env%work_aux_orb,error)
82+
admm_env%work_aux_orb)
8683
CALL cp_gemm('T','N',nao_orb,nao_orb,nao_aux_fit,&
8784
1.0_dp, admm_env%A, admm_env%work_aux_orb ,0.0_dp,&
88-
admm_env%H_corr(ispin)%matrix,error)
85+
admm_env%H_corr(ispin)%matrix)
8986

90-
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.,&
91-
error=error)
87+
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.)
9288

93-
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, 1.0_dp, error)
94-
CALL cp_dbcsr_deallocate_matrix(work,error)
89+
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, 1.0_dp)
90+
CALL cp_dbcsr_deallocate_matrix(work)
9591

9692
CASE(do_admm_purify_mo_diag)
9793
!* remove what has been added and add the correction
9894
NULLIFY(work)
9995
ALLOCATE(work)
100-
CALL cp_dbcsr_init (work, error)
96+
CALL cp_dbcsr_init (work)
10197
CALL cp_dbcsr_create(work, 'work', &
10298
cp_dbcsr_distribution(ks_matrix), dbcsr_type_symmetric, cp_dbcsr_row_block_sizes(ks_matrix),&
10399
cp_dbcsr_col_block_sizes(ks_matrix), cp_dbcsr_get_data_size(ks_matrix),&
104-
cp_dbcsr_get_data_type(ks_matrix), error=error)
100+
cp_dbcsr_get_data_type(ks_matrix))
105101

106-
CALL cp_dbcsr_copy(work, ks_matrix, error=error)
107-
CALL cp_dbcsr_set(work, 0.0_dp, error)
108-
CALL copy_fm_to_dbcsr(admm_env%ks_to_be_merged(ispin)%matrix, work, keep_sparsity=.TRUE.,&
109-
error=error)
102+
CALL cp_dbcsr_copy(work, ks_matrix)
103+
CALL cp_dbcsr_set(work, 0.0_dp)
104+
CALL copy_fm_to_dbcsr(admm_env%ks_to_be_merged(ispin)%matrix, work, keep_sparsity=.TRUE.)
110105

111106
! ** calculate A^T*H_tilde*A
112107
CALL cp_gemm('N','N',nao_aux_fit,nao_orb,nao_aux_fit,&
113108
1.0_dp, admm_env%K(ispin)%matrix,admm_env%A, 0.0_dp,&
114-
admm_env%work_aux_orb,error)
109+
admm_env%work_aux_orb)
115110
CALL cp_gemm('T','N',nao_orb,nao_orb,nao_aux_fit,&
116111
1.0_dp, admm_env%A, admm_env%work_aux_orb ,0.0_dp,&
117-
admm_env%H_corr(ispin)%matrix,error)
112+
admm_env%H_corr(ispin)%matrix)
118113

119-
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.,&
120-
error=error)
114+
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.)
121115

122-
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, 1.0_dp, error)
123-
CALL cp_dbcsr_deallocate_matrix(work,error)
116+
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, 1.0_dp)
117+
CALL cp_dbcsr_deallocate_matrix(work)
124118

125119
CASE(do_admm_purify_mo_no_diag, do_admm_purify_none, do_admm_purify_cauchy)
126120
! do nothing
@@ -135,13 +129,11 @@ END SUBROUTINE admm_correct_for_eigenvalues
135129
!> \param ispin ...
136130
!> \param admm_env ...
137131
!> \param ks_matrix ...
138-
!> \param error ...
139132
! *****************************************************************************
140-
SUBROUTINE admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_matrix, error)
133+
SUBROUTINE admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_matrix)
141134
INTEGER, INTENT(IN) :: ispin
142135
TYPE(admm_type), POINTER :: admm_env
143136
TYPE(cp_dbcsr_type), POINTER :: ks_matrix
144-
TYPE(cp_error_type), INTENT(INOUT) :: error
145137

146138
INTEGER :: nao_aux_fit, nao_orb
147139
TYPE(cp_dbcsr_type), POINTER :: work
@@ -155,46 +147,42 @@ SUBROUTINE admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_matrix, error)
155147
!* remove what has been added and add the correction
156148
NULLIFY(work)
157149
ALLOCATE(work)
158-
CALL cp_dbcsr_init (work, error)
150+
CALL cp_dbcsr_init (work)
159151
CALL cp_dbcsr_create(work, 'work', &
160152
cp_dbcsr_distribution(ks_matrix), dbcsr_type_symmetric, cp_dbcsr_row_block_sizes(ks_matrix),&
161153
cp_dbcsr_col_block_sizes(ks_matrix), cp_dbcsr_get_data_size(ks_matrix),&
162-
cp_dbcsr_get_data_type(ks_matrix), error=error)
154+
cp_dbcsr_get_data_type(ks_matrix))
163155

164-
CALL cp_dbcsr_copy(work, ks_matrix, error=error)
165-
CALL cp_dbcsr_set(work, 0.0_dp, error)
166-
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.,&
167-
error=error)
156+
CALL cp_dbcsr_copy(work, ks_matrix)
157+
CALL cp_dbcsr_set(work, 0.0_dp)
158+
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.)
168159

169-
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, -1.0_dp, error)
160+
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, -1.0_dp)
170161

171-
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.,&
172-
error=error)
162+
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.)
173163

174-
CALL cp_dbcsr_set(work, 0.0_dp, error)
175-
CALL copy_fm_to_dbcsr(admm_env%ks_to_be_merged(ispin)%matrix, work, keep_sparsity=.TRUE.,&
176-
error=error)
164+
CALL cp_dbcsr_set(work, 0.0_dp)
165+
CALL copy_fm_to_dbcsr(admm_env%ks_to_be_merged(ispin)%matrix, work, keep_sparsity=.TRUE.)
177166

178-
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, 1.0_dp, error)
179-
CALL cp_dbcsr_deallocate_matrix(work,error)
167+
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, 1.0_dp)
168+
CALL cp_dbcsr_deallocate_matrix(work)
180169

181170
CASE(do_admm_purify_mo_diag)
182171
NULLIFY(work)
183172
ALLOCATE(work)
184-
CALL cp_dbcsr_init (work, error)
173+
CALL cp_dbcsr_init (work)
185174
CALL cp_dbcsr_create(work, 'work', &
186175
cp_dbcsr_distribution(ks_matrix), dbcsr_type_symmetric, cp_dbcsr_row_block_sizes(ks_matrix),&
187176
cp_dbcsr_col_block_sizes(ks_matrix), cp_dbcsr_get_data_size(ks_matrix),&
188-
cp_dbcsr_get_data_type(ks_matrix), error=error)
177+
cp_dbcsr_get_data_type(ks_matrix))
189178

190-
CALL cp_dbcsr_copy(work, ks_matrix, error=error)
191-
CALL cp_dbcsr_set(work, 0.0_dp, error)
179+
CALL cp_dbcsr_copy(work, ks_matrix)
180+
CALL cp_dbcsr_set(work, 0.0_dp)
192181

193-
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.,&
194-
error=error)
182+
CALL copy_fm_to_dbcsr(admm_env%H_corr(ispin)%matrix, work, keep_sparsity=.TRUE.)
195183

196-
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, -1.0_dp, error)
197-
CALL cp_dbcsr_deallocate_matrix(work,error)
184+
CALL cp_dbcsr_add(ks_matrix, work, 1.0_dp, -1.0_dp)
185+
CALL cp_dbcsr_deallocate_matrix(work)
198186

199187
CASE(do_admm_purify_mo_no_diag, do_admm_purify_none, do_admm_purify_cauchy)
200188
! do nothing

‎src/al_system_types.F‎

Lines changed: 15 additions & 27 deletions
Original file line numberDiff line numberDiff line change
@@ -55,15 +55,12 @@ MODULE al_system_types
5555
!> \param al ...
5656
!> \param simpar ...
5757
!> \param section ...
58-
!> \param error variable to control error logging, stopping,...
59-
!> see module cp_error_handling
6058
!> \author Noam Bernstein [noamb] 02.2012
6159
! *****************************************************************************
62-
SUBROUTINE al_init(al, simpar, section, error)
60+
SUBROUTINE al_init(al, simpar, section)
6361
TYPE(al_system_type), POINTER :: al
6462
TYPE(simpar_type), POINTER :: simpar
6563
TYPE(section_vals_type), POINTER :: section
66-
TYPE(cp_error_type), INTENT(inout) :: error
6764

6865
CHARACTER(LEN=*), PARAMETER :: routineN = 'al_init', &
6966
routineP = moduleN//':'//routineN
@@ -75,22 +72,19 @@ SUBROUTINE al_init(al, simpar, section, error)
7572
al%dt_fact=1.0_dp
7673
al%dt=simpar%dt
7774
CALL cite_reference(Jones2011)
78-
CALL section_vals_val_get(section,"TIMECON_NH",r_val=al%tau_nh,error=error)
79-
CALL section_vals_val_get(section,"TIMECON_LANGEVIN",r_val=al%tau_langevin,error=error)
80-
CALL create_map_info_type(al%map_info, error)
75+
CALL section_vals_val_get(section,"TIMECON_NH",r_val=al%tau_nh)
76+
CALL section_vals_val_get(section,"TIMECON_LANGEVIN",r_val=al%tau_langevin)
77+
CALL create_map_info_type(al%map_info)
8178

8279
END SUBROUTINE al_init
8380

8481
! *****************************************************************************
8582
!> \brief Initialize NVT type for AD_LANGEVIN thermostat
8683
!> \param al ...
87-
!> \param error variable to control error logging, stopping,...
88-
!> see module cp_error_handling
8984
!> \author Noam Bernstein [noamb] 02.2012
9085
! *****************************************************************************
91-
SUBROUTINE al_thermo_create(al, error)
86+
SUBROUTINE al_thermo_create(al)
9287
TYPE(al_system_type), POINTER :: al
93-
TYPE(cp_error_type), INTENT(inout) :: error
9488

9589
CHARACTER(LEN=*), PARAMETER :: routineN = 'al_thermo_create', &
9690
routineP = moduleN//':'//routineN
@@ -101,30 +95,27 @@ SUBROUTINE al_thermo_create(al, error)
10195
DIMENSION(:, :, :) :: seed
10296

10397
failure = .FALSE.
104-
CPPrecondition(ASSOCIATED(al),cp_fatal_level,routineP,error,failure)
105-
CPPrecondition(.NOT.ASSOCIATED(al%nvt),cp_fatal_level,routineP,error,failure)
98+
CPPrecondition(ASSOCIATED(al),cp_fatal_level,routineP,failure)
99+
CPPrecondition(.NOT.ASSOCIATED(al%nvt),cp_fatal_level,routineP,failure)
106100

107101
ALLOCATE ( al%nvt(al%loc_num_al),stat=stat)
108-
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
102+
CPPostcondition(stat==0,cp_failure_level,routineP,failure)
109103
DO i = 1, al%loc_num_al
110104
al%nvt(i)%chi = 0.0_dp
111105
END DO
112106
! Initialize the gaussian stream random number
113107
ALLOCATE (seed(3,2,al%glob_num_al),STAT=stat)
114-
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
108+
CPPostcondition(stat==0,cp_failure_level,routineP,failure)
115109

116110
END SUBROUTINE al_thermo_create
117111

118112
! *****************************************************************************
119113
!> \brief Deallocate type for AD_LANGEVIN thermostat
120114
!> \param al ...
121-
!> \param error variable to control error logging, stopping,...
122-
!> see module cp_error_handling
123115
!> \author Noam Bernstein [noamb] 02.2012
124116
! *****************************************************************************
125-
SUBROUTINE al_dealloc ( al, error )
117+
SUBROUTINE al_dealloc ( al)
126118
TYPE(al_system_type), POINTER :: al
127-
TYPE(cp_error_type), INTENT(inout) :: error
128119

129120
CHARACTER(LEN=*), PARAMETER :: routineN = 'al_dealloc', &
130121
routineP = moduleN//':'//routineN
@@ -134,25 +125,22 @@ SUBROUTINE al_dealloc ( al, error )
134125

135126
failure = .FALSE.
136127
IF (ASSOCIATED(al)) THEN
137-
CALL al_thermo_dealloc(al%nvt, error)
138-
CALL release_map_info_type(al%map_info, error)
128+
CALL al_thermo_dealloc(al%nvt)
129+
CALL release_map_info_type(al%map_info)
139130
DEALLOCATE (al, STAT=stat)
140-
CPPrecondition(stat==0,cp_fatal_level,routineP,error,failure)
131+
CPPrecondition(stat==0,cp_fatal_level,routineP,failure)
141132
ENDIF
142133

143134
END SUBROUTINE al_dealloc
144135

145136
! *****************************************************************************
146137
!> \brief Deallocate NVT type for AD_LANGEVIN thermostat
147138
!> \param nvt ...
148-
!> \param error variable to control error logging, stopping,...
149-
!> see module cp_error_handling
150139
!> \author Noam Bernstein [noamb] 02.2012
151140
! *****************************************************************************
152-
SUBROUTINE al_thermo_dealloc ( nvt, error )
141+
SUBROUTINE al_thermo_dealloc ( nvt)
153142
TYPE(al_thermo_type), DIMENSION(:), &
154143
POINTER :: nvt
155-
TYPE(cp_error_type), INTENT(inout) :: error
156144

157145
CHARACTER(LEN=*), PARAMETER :: routineN = 'al_thermo_dealloc', &
158146
routineP = moduleN//':'//routineN
@@ -163,7 +151,7 @@ SUBROUTINE al_thermo_dealloc ( nvt, error )
163151
failure = .FALSE.
164152
IF (ASSOCIATED(nvt)) THEN
165153
DEALLOCATE (nvt, STAT=stat)
166-
CPPrecondition(stat==0,cp_fatal_level,routineP,error,failure)
154+
CPPrecondition(stat==0,cp_fatal_level,routineP,failure)
167155
ENDIF
168156
END SUBROUTINE al_thermo_dealloc
169157

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