Fix output from MP2 gradients

Before, every process has created its own file writing some output. For runs with a large number of processes, the number of created files has grown accordingly. Using the MP2 logger, these files will not be created.
cp2k · Dec 16, 2021 · 964a920 · 964a920
1 parent 8842aa3
commit 964a920
Showing 1 changed file with 9 additions and 4 deletions.
diff --git a/src/mp2_cphf.F b/src/mp2_cphf.F
@@ -37,8 +37,9 @@ MODULE mp2_cphf
                                               cp_fm_type
    USE cp_gemm_interface,               ONLY: cp_gemm
    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
-                                              cp_logger_get_default_unit_nr,&
                                               cp_logger_type
+   USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
+                                              cp_print_key_unit_nr
    USE cp_para_types,                   ONLY: cp_para_env_type
    USE dbcsr_api,                       ONLY: dbcsr_add,&
                                               dbcsr_copy,&
@@ -1000,9 +1001,6 @@ SUBROUTINE update_mp2_forces(qs_env)
 
       CALL timeset(routineN, handle)
 
-      logger => cp_get_default_logger()
-      iounit = cp_logger_get_default_unit_nr(logger)
-
       NULLIFY (input, pw_env, matrix_s, rho, energy, force, virial, &
                matrix_p_mp2, matrix_p_mp2_admm, matrix_ks, rho_core)
       CALL get_qs_env(qs_env, &
@@ -1025,6 +1023,10 @@ SUBROUTINE update_mp2_forces(qs_env)
                       rho_core=rho_core, &
                       x_data=x_data)
 
+      logger => cp_get_default_logger()
+      iounit = cp_print_key_unit_nr(logger, input, "DFT%XC%WF_CORRELATION%MP2%MP2_INFO", &
+                                    extension=".mp2Log")
+
       p_env => qs_env%mp2_env%ri_grad%p_env
 
       CALL qs_rho_get(rho, rho_ao=rho_ao, rho_ao_kp=rho_ao_kp, rho_r=rho_r, rho_g=rho_g)
@@ -1585,6 +1587,9 @@ SUBROUTINE update_mp2_forces(qs_env)
       CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
       CALL calculate_dispersion_pairpot(qs_env, dispersion_env, e_dummy, .TRUE.)
 
+      CALL cp_print_key_finished_output(iounit, logger, input, &
+                                        "DFT%XC%WF_CORRELATION%MP2%MP2_INFO")
+
       CALL timestop(handle)
 
    END SUBROUTINE update_mp2_forces