MP2/RPA: Fix conventions

cp2k · Sep 30, 2021 · 525e74a · 525e74a
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commit 525e74a
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Showing 6 changed files with 17 additions and 27 deletions.
diff --git a/src/mp2_eri_gpw.F b/src/mp2_eri_gpw.F
@@ -841,7 +841,7 @@ SUBROUTINE factor_virial_gpw(pw, potential_parameter)
          RETURN
       CASE (do_potential_long)
          omega_2 = 1.0_dp/(2.0_dp*potential_parameter%omega)**2
-!$OMP PARALLEL WORKSHARE SHARED(pw,potential_parameter)
+!$OMP PARALLEL WORKSHARE DEFAULT(NONE) SHARED(pw,potential_parameter,omega_2)
          pw%cc(:) = pw%cc(:)*(1.0_dp + omega_2*pw%pw_grid%gsq(:))
 !$OMP END PARALLEL WORKSHARE
       CASE (do_potential_short)

diff --git a/src/mp2_ri_gpw.F b/src/mp2_ri_gpw.F
@@ -222,7 +222,8 @@ SUBROUTINE mp2_ri_gpw_compute_en(Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, BIb_C, mp2_e
                   start_point = ranges_info_array(3, irep, para_env_exchange%mepos)
                   end_point = ranges_info_array(4, irep, para_env_exchange%mepos)
 
-!$OMP PARALLEL WORKSHARE SHARED(local_i_aL,Lstart_pos,Lend_pos,start_point,end_point,my_i,my_block_size)
+!$OMP PARALLEL WORKSHARE DEFAULT(NONE) &
+!$OMP          SHARED(BIb_C,local_i_aL,Lstart_pos,Lend_pos,start_point,end_point,my_i,my_block_size,ispin)
                   local_i_aL(Lstart_pos:Lend_pos, :, :) = &
                      BIb_C(ispin)%array(start_point:end_point, :, my_i:my_i + my_block_size - 1)
 !$OMP END PARALLEL WORKSHARE
@@ -235,7 +236,8 @@ SUBROUTINE mp2_ri_gpw_compute_en(Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, BIb_C, mp2_e
                   start_point = ranges_info_array(3, irep, para_env_exchange%mepos)
                   end_point = ranges_info_array(4, irep, para_env_exchange%mepos)
 
-!$OMP PARALLEL WORKSHARE SHARED(local_j_aL,Lstart_pos,Lend_pos,start_point,end_point,my_j,my_block_size)
+!$OMP PARALLEL WORKSHARE DEFAULT(NONE) &
+!$OMP          SHARED(BIb_C,local_j_aL,Lstart_pos,Lend_pos,start_point,end_point,my_j,my_block_size,jspin)
                   local_j_aL(Lstart_pos:Lend_pos, :, :) = &
                      BIb_C(jspin)%array(start_point:end_point, :, my_j:my_j + my_block_size - 1)
 !$OMP END PARALLEL WORKSHARE
@@ -270,7 +272,8 @@ SUBROUTINE mp2_ri_gpw_compute_en(Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, BIb_C, mp2_e
                         start_point = ranges_info_array(3, irep, proc_receive)
                         end_point = ranges_info_array(4, irep, proc_receive)
 
-!$OMP PARALLEL WORKSHARE SHARED(local_i_aL,Lstart_pos,Lend_pos,start_point,end_point,my_B_size,ispin,BI_C_rec)
+!$OMP PARALLEL WORKSHARE DEFAULT(NONE) &
+!$OMP          SHARED(local_i_aL,Lstart_pos,Lend_pos,start_point,end_point,my_B_size,ispin,BI_C_rec)
                         local_i_aL(Lstart_pos:Lend_pos, :, :) = BI_C_rec(start_point:end_point, 1:my_B_size(ispin), :)
 !$OMP END PARALLEL WORKSHARE
 
@@ -288,7 +291,8 @@ SUBROUTINE mp2_ri_gpw_compute_en(Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, BIb_C, mp2_e
                         start_point = ranges_info_array(3, irep, proc_receive)
                         end_point = ranges_info_array(4, irep, proc_receive)
 
-!$OMP PARALLEL WORKSHARE SHARED(local_j_aL,Lstart_pos,Lend_pos,start_point,end_point,my_B_size,jspin,BI_C_rec)
+!$OMP PARALLEL WORKSHARE DEFAULT(NONE) &
+!$OMP          SHARED(local_j_aL,Lstart_pos,Lend_pos,start_point,end_point,my_B_size,jspin,BI_C_rec)
                         local_j_aL(Lstart_pos:Lend_pos, :, :) = BI_C_rec(start_point:end_point, 1:my_B_size(jspin), :)
 !$OMP END PARALLEL WORKSHARE
 
@@ -307,7 +311,8 @@ SUBROUTINE mp2_ri_gpw_compute_en(Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, BIb_C, mp2_e
                         start_point = ranges_info_array(3, irep, proc_receive)
                         end_point = ranges_info_array(4, irep, proc_receive)
 
-!$OMP PARALLEL WORKSHARE SHARED(local_i_aL,Lstart_pos,Lend_pos,start_point,end_point,my_B_size,ispin)
+!$OMP PARALLEL WORKSHARE DEFAULT(NONE) &
+!$OMP          SHARED(BI_C_rec,local_i_aL,Lstart_pos,Lend_pos,start_point,end_point,my_B_size,ispin)
                         local_i_aL(Lstart_pos:Lend_pos, :, :) = BI_C_rec(start_point:end_point, 1:my_B_size(ispin), :)
 !$OMP END PARALLEL WORKSHARE
 
@@ -323,7 +328,8 @@ SUBROUTINE mp2_ri_gpw_compute_en(Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, BIb_C, mp2_e
                         start_point = ranges_info_array(3, irep, proc_receive)
                         end_point = ranges_info_array(4, irep, proc_receive)
 
-!$OMP PARALLEL WORKSHARE SHARED(local_j_aL,Lstart_pos,Lend_pos,start_point,end_point,my_B_size,jspin,BI_C_rec)
+!$OMP PARALLEL WORKSHARE DEFAULT(NONE) &
+!$OMP          SHARED(local_j_aL,Lstart_pos,Lend_pos,start_point,end_point,my_B_size,jspin,BI_C_rec)
                         local_j_aL(Lstart_pos:Lend_pos, :, :) = BI_C_rec(start_point:end_point, 1:my_B_size(jspin), :)
 !$OMP END PARALLEL WORKSHARE
 
@@ -630,7 +636,8 @@ SUBROUTINE mp2_ri_gpw_compute_en(Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, BIb_C, mp2_e
                DO kspin = ispin, jspin
                   CALL mp_sendrecv(mp2_env%ri_grad%Gamma_P_ia(kspin)%array(:, :, start_point:end_point), &
                                    proc_send, BIb_C(kspin)%array, proc_receive, para_env_rep%group)
-!$OMP PARALLEL WORKSHARE SHARED(mp2_env,BIb_C,kspin,homo,my_B_size,my_group_L_size)
+!$OMP PARALLEL WORKSHARE DEFAULT(NONE) &
+!$OMP          SHARED(mp2_env,BIb_C,kspin,homo,my_B_size,my_group_L_size)
                   mp2_env%ri_grad%Gamma_P_ia(kspin)%array(1:homo(kspin), 1:my_B_size(kspin), 1:my_group_L_size) = &
                      mp2_env%ri_grad%Gamma_P_ia(kspin)%array(1:homo(kspin), 1:my_B_size(kspin), 1:my_group_L_size) &
                      + BIb_C(kspin)%array(:, :, :)

diff --git a/src/mp2_types.F b/src/mp2_types.F
@@ -328,8 +328,6 @@ END SUBROUTINE mp2_env_create
    ELEMENTAL SUBROUTINE dgemm_counter_init(dgemm_counter)
       TYPE(dgemm_counter_type), INTENT(OUT)              :: dgemm_counter
 
-      CHARACTER(LEN=*), PARAMETER :: routineN = 'dgemm_counter_init'
-
       dgemm_counter%num_dgemm_call = 0
       dgemm_counter%flop_rate = 0.0
 
@@ -342,8 +340,6 @@ END SUBROUTINE dgemm_counter_init
    SUBROUTINE dgemm_counter_start(dgemm_counter)
       TYPE(dgemm_counter_type), INTENT(INOUT)            :: dgemm_counter
 
-      CHARACTER(LEN=*), PARAMETER :: routineN = 'dgemm_counter_start'
-
       dgemm_counter%t_start = m_walltime()
 
    END SUBROUTINE dgemm_counter_start
@@ -359,8 +355,6 @@ SUBROUTINE dgemm_counter_stop(dgemm_counter, size1, size2, size3)
       TYPE(dgemm_counter_type), INTENT(INOUT)            :: dgemm_counter
       INTEGER, INTENT(IN)                                :: size1, size2, size3
 
-      CHARACTER(LEN=*), PARAMETER :: routineN = 'dgemm_counter_stop'
-
       REAL(KIND=dp)                                      :: flop_rate, t_end
 
       t_end = m_walltime()
@@ -381,8 +375,6 @@ SUBROUTINE dgemm_counter_write(dgemm_counter, para_env, unit_nr)
       TYPE(cp_para_env_type), INTENT(IN), POINTER        :: para_env
       INTEGER, INTENT(IN)                                :: unit_nr
 
-      CHARACTER(LEN=*), PARAMETER :: routineN = 'dgemm_counter_write'
-
       dgemm_counter%flop_rate = dgemm_counter%flop_rate/REAL(MAX(dgemm_counter%num_dgemm_call, 1), dp)/1.0E9_dp
       CALL mp_sum(dgemm_counter%flop_rate, para_env%group)
       dgemm_counter%flop_rate = dgemm_counter%flop_rate/REAL(para_env%num_pe, dp)

diff --git a/src/rpa_gw.F b/src/rpa_gw.F
@@ -3492,8 +3492,6 @@ PURE SUBROUTINE get_pade_parameters(y, x, num_fit_points, nparam, xpoints, coeff
       INTEGER, INTENT(IN)                                :: num_fit_points, nparam
       COMPLEX(KIND=dp), DIMENSION(:), INTENT(INOUT)      :: xpoints, coeff
 
-      CHARACTER(LEN=*), PARAMETER :: routineN = 'get_pade_parameters'
-
       COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:)        :: ypoints
       COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:, :)     :: g_mat
       INTEGER                                            :: idat, iparam, nstep
@@ -3548,8 +3546,6 @@ PURE SUBROUTINE evaluate_pade_function(x_val, nparam, xpoints, coeff, func_val,
       COMPLEX(KIND=dp), INTENT(OUT)                      :: func_val
       LOGICAL, INTENT(IN), OPTIONAL                      :: do_imag_freq
 
-      CHARACTER(LEN=*), PARAMETER :: routineN = 'evaluate_pade_function'
-
       INTEGER                                            :: iparam
       LOGICAL                                            :: my_do_imag_freq
 
@@ -3977,8 +3973,6 @@ PURE SUBROUTINE shift_unshifted_levels(Eigenval, Eigenval_last, gw_corr_lev_occ,
       INTEGER, INTENT(IN)                                :: gw_corr_lev_occ, gw_corr_lev_virt, homo, &
                                                             nmo
 
-      CHARACTER(LEN=*), PARAMETER :: routineN = 'shift_unshifted_levels'
-
       INTEGER                                            :: n_level_gw, n_level_gw_ref
       REAL(KIND=dp)                                      :: eigen_diff
 
@@ -4137,8 +4131,6 @@ PURE SUBROUTINE calc_chi2(chi2, Lambda, Sigma_c, vec_omega_fit_gw, num_poles, &
       REAL(KIND=dp), DIMENSION(:), INTENT(IN)            :: vec_omega_fit_gw
       INTEGER, INTENT(IN)                                :: num_poles, num_fit_points, n_level_gw
 
-      CHARACTER(LEN=*), PARAMETER                        :: routineN = 'calc_chi2'
-
       COMPLEX(KIND=dp)                                   :: func_val
       INTEGER                                            :: iii, jjj, kkk
 

diff --git a/src/rpa_gw_sigma.F b/src/rpa_gw_sigma.F
@@ -559,7 +559,7 @@ SUBROUTINE compute_vec_Sigma_x_minus_vxc_gw(qs_env, mp2_env, mos_mp2, energy_ex,
                   occ_virt = 'vir'
                END IF
 
-               exx_minus_vxc = REAL(vec_Sigma_x_minus_vxc_gw(n_level_gw_ref, 1, 1)*evolt)
+               exx_minus_vxc = REAL(vec_Sigma_x_minus_vxc_gw(n_level_gw_ref, 1, 1)*evolt, kind=dp)
 
                WRITE (unit_nr, '(T4,I4,3A,3F21.3)') &
                   n_level_gw_ref, ' ( ', occ_virt, ')  ', exx_minus_vxc
@@ -732,7 +732,7 @@ SUBROUTINE transform_sigma_x_minus_vxc_to_MO_basis(kpoints, matrix_sigma_x_minus
 
                   IF (j_global == i_global .AND. i_global <= nmo) THEN
 
-                     reval = REAL(cfm_sigma_x_minus_vxc_mo_basis%local_data(iiB, jjB))
+                     reval = REAL(cfm_sigma_x_minus_vxc_mo_basis%local_data(iiB, jjB), kind=dp)
                      imval = AIMAG(cfm_sigma_x_minus_vxc_mo_basis%local_data(iiB, jjB))
 
                      vec_Sigma_x_minus_vxc_gw(i_global, ispin, ikp) = reval

diff --git a/tools/conventions/conventions.supp b/tools/conventions/conventions.supp
@@ -130,7 +130,6 @@ message_passing.F: Rank mismatch between actual argument at (1) and actual argum
 message_passing.F: USE statement at (1) has no ONLY qualifier [-Wuse-without-only]
 mltfftsg_tools.F: Found WRITE statement with hardcoded unit in "ctrig"
 mode_selective.F: Found READ with unchecked STAT in "bfgs_guess"
-mp2.F: Found lossy conversion real_4_r8 without KIND argument in "compute_vec_sigma_x_minus_vxc_gw"
 pao_param_exp.F: Found lossy conversion real_4_r8 without KIND argument in "zheevd_wrapper"
 parallel_rng_types_unittest.F: Found WRITE statement with hardcoded unit in "dump_reload_check"
 parallel_rng_types_unittest.F: Found WRITE statement with hardcoded unit in "parallel_rng_types_test"