Merge pull request #110 from kohei-noda-qcrg/ivo-consistency-check-mp…

…i-error Fixed a bug in mpi parallel where all processes did not terminate if consistency_check failed.
RQC-HU · Nov 6, 2023 · 48f0824 · 48f0824
2 parents 7b5f902 + 7e38c8e
commit 48f0824
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Showing 2 changed files with 22 additions and 19 deletions.
diff --git a/src/module_ivo_consistency_check.f90 b/src/module_ivo_consistency_check.f90
@@ -6,7 +6,7 @@ module module_ivo_consistency_check
 
 contains
     subroutine ivo_consistency_check
-        use module_global_variables, only: irpamo, dirac_version, ninact, nact, nsec, nsymrpa, occ_mo_num, vcut_mo_num
+        use module_global_variables, only: irpamo, dirac_version, ninact, nact, nsec, nsymrpa, occ_mo_num, vcut_mo_num, rank
         use module_file_manager
         use module_error
         implicit none
@@ -22,7 +22,7 @@ subroutine ivo_consistency_check
         integer :: i, total_mo, total_ao
         integer :: positronic_mo(2), electronic_mo(2), basis_ao(2), basis_all(2), mo(2)
 
-        print *, "Start checking the consistency of your input and DFPCMO data"
+        if (rank == 0) print *, "Start checking the consistency of your input and DFPCMO data"
         positronic_mo(:) = 0; electronic_mo(:) = 0; basis_ao(:) = 0; basis_all(:) = 0; mo(:) = 0
         filename = "DFPCMO"
         call open_formatted_file(unit=unit_dfpcmo, file=filename, status="old")
@@ -76,7 +76,7 @@ subroutine ivo_consistency_check
         ! Read MO supersymmetry
         allocate (supersym(total_mo))
         read (unit_dfpcmo, *, iostat=iostat) supersym
-        print *, "supersym", supersym
+        if (rank == 0) print *, "supersym", supersym
 
         close (unit_dfpcmo) ! Close the DFPCMO file
 
@@ -95,13 +95,14 @@ subroutine ivo_consistency_check
                 start_isym = nsymrpa/2 + 1
                 end_isym = nsymrpa
             end if
-            ! Print the virtual MOs supersymmetry
-            print *, "Virtual supersym", supersym(start_idx_dfpcmo:end_idx_dfpcmo)
-            ! Check the consistency of the input and DFPCMO data
-            ! At any isym(irreducible representation)
-            ! the number of virtual MOs in the DFPCMO file must be equal to the number of virtual MOs in the input file
-            print *, "irpamo", irpamo(start_idx_input:end_idx_input)
-
+            if (rank == 0) then
+                ! Print the virtual MOs supersymmetry
+                print *, "Virtual supersym", supersym(start_idx_dfpcmo:end_idx_dfpcmo)
+                ! Check the consistency of the input and DFPCMO data
+                ! At any isym(irreducible representation)
+                ! the number of virtual MOs in the DFPCMO file must be equal to the number of virtual MOs in the input file
+                print *, "irpamo", irpamo(start_idx_input:end_idx_input)
+            end if
             do isym = start_isym, end_isym, 2
                 if (i == 1) then
                     isym_for_supersym = isym
@@ -114,14 +115,16 @@ subroutine ivo_consistency_check
                     nv_dfpcmo = count(abs(supersym(start_idx_dfpcmo:end_idx_dfpcmo)) == isym_for_supersym)  ! Number of virtual MOs corresponding to isym in the DFPCMO file
                 end if
                 nv_input = count(irpamo(start_idx_input:end_idx_input) == isym)  ! Number of virtual MOs corresponding to isym in the input file
-                print *, "isym", isym, "isym_f_s", isym_for_supersym, "nv_dfpcmo", nv_dfpcmo, "nv_input", nv_input
+                if (rank == 0) print *, "isym", isym, "isym_f_s", isym_for_supersym, "nv_dfpcmo", nv_dfpcmo, "nv_input", nv_input
                 if (nv_input /= nv_dfpcmo) then
-                    print *, "isym =", isym, "supersym =", supersym(start_idx_dfpcmo:end_idx_dfpcmo)
-                    print *, "The number of virtual MOs in the DFPCMO file is not equal", &
-                        "to the number of virtual MOs in the input file.", &
-                        "isym = ", isym, "nv_input = ", nv_input, "nv_dfpcmo = ", nv_dfpcmo
-                    print *, "Please check your input file."
-                    print *, "Maybe you forgot to set the nvcut(g,u) parameter in the input file?"
+                    if (rank == 0) then
+                        print *, "isym =", isym, "supersym =", supersym(start_idx_dfpcmo:end_idx_dfpcmo)
+                        print *, "The number of virtual MOs in the DFPCMO file is not equal", &
+                            "to the number of virtual MOs in the input file.", &
+                            "isym = ", isym, "nv_input = ", nv_input, "nv_dfpcmo = ", nv_dfpcmo
+                        print *, "Please check your input file."
+                        print *, "Maybe you forgot to set the nvcut(g,u) parameter in the input file?"
+                    end if
                     call stop_with_errorcode(1)
                 end if
             end do
@@ -132,7 +135,7 @@ subroutine check_end_of_file
             implicit none
             call check_iostat(iostat=iostat, file=filename, end_of_file_reached=end_of_file)
             if (end_of_file) then
-                print *, "Error: The DFPCMO file contains less data than expected."
+                if (rank == 0) print *, "Error: The DFPCMO file contains less data than expected."
                 call stop_with_errorcode(1)
             end if
         end subroutine check_end_of_file

diff --git a/src/r4divo.f90 b/src/r4divo.f90
@@ -85,7 +85,7 @@ PROGRAM r4divo_co   ! DO IVO CALC ONLY FOR SMALL BASIS SETS
     call read_mrconee(filename)
 
     ! Check consistency of IVO input and DFPCMO file.
-    if (rank == 0) call ivo_consistency_check
+    call ivo_consistency_check
 
     call check_realonly
     ! Create UTChem type MDCINT file from Dirac MDCINT file