merzlab · ohearnk · Mar 2, 2025 · Mar 2, 2025 · Mar 5, 2025 · Mar 6, 2025
diff --git a/src/basis.f90 b/src/basis.f90
@@ -15,17 +15,14 @@ subroutine readbasis(natomxiao,natomstart,natomfinal,nbasisstart,nbasisfinal,ier
    use allmod
    use quick_gridpoints_module
    use quick_exception_module
-
 #ifdef CEW
    use quick_cew_module, only: quick_cew
 #endif
-
 #ifdef MPIV
-   use mpi
+   use mpi_f08
 #endif
-
-   !
    implicit double precision(a-h,o-z)
+
    character(len=120) :: line
    character(len=2) :: atom,shell
    logical :: isatom

diff --git a/src/calMP2.f90 b/src/calMP2.f90
@@ -254,7 +254,7 @@ subroutine MPI_calmp2
   use allmod
   use quick_gaussian_class_module
   use quick_cutoff_module, only: cshell_density_cutoff
-  use mpi
+  use mpi_f08
   implicit double precision(a-h,o-z)
 
   double precision cutoffTest,testtmp,testCutoff

diff --git a/src/dlfind/dl_find.f90 b/src/dlfind/dl_find.f90
@@ -355,7 +355,7 @@ subroutine dlf_run(ierr2 &
   use quick_files_module, only: write_molden
   use quick_molden_module, only: quick_molden
 #ifdef MPIV
-  use mpi
+  use mpi_f08
   use quick_mpi_module, only: bMPI, mpierror
 #endif
   implicit none

diff --git a/src/dlfind/dlf_mpi.f90 b/src/dlfind/dlf_mpi.f90
@@ -32,7 +32,7 @@
 !! SOURCE
 !!****
 module dlf_mpi_module
-  use mpi
+  use mpi_f08
   save
 
   integer  :: global_comm      ! set to, and use instead of, mpi_comm_world

diff --git a/src/dlfind/dlfind_main_driver.f90 b/src/dlfind/dlfind_main_driver.f90
@@ -301,7 +301,7 @@ subroutine dlf_get_gradient(nvar,coords,energy,gradient,iimage,kiter,status,ierr
   use driver_parameter_module
   use dlf_parameter_module, only: rk
   use dlf_stat, only: stat
-  use allmod
+  use quick_calculated_module, only: quick_qm_struct
   use quick_gridpoints_module
   use quick_molspec_module, only: natom, xyz, quick_molspec
   use quick_cutoff_module, only: schwarzoff
@@ -311,7 +311,7 @@ subroutine dlf_get_gradient(nvar,coords,energy,gradient,iimage,kiter,status,ierr
   use quick_method_module,only: quick_method
   use quick_exception_module, only: RaiseException 
 #ifdef MPIV
-  use mpi
+  use mpi_f08
   use quick_mpi_module, only: master, bMPI, mpierror
 #endif
   !use vib_pot
@@ -419,7 +419,6 @@ subroutine dlf_get_hessian(nvar,coords,hessian,status)
   !  get the hessian at a given geometry
   use driver_parameter_module
   use dlf_parameter_module
-!  use allmod
 !  use quick_grad_cshell_module, only: cshell_gradient
   !use vib_pot
   implicit none

diff --git a/src/dnc/dnc_hfoperator.f90 b/src/dnc/dnc_hfoperator.f90
@@ -298,8 +298,8 @@ subroutine mpi_hfoperatordc(oneElecO)
    use quick_gaussian_class_module
    use quick_cutoff_module, only: cshell_density_cutoff
    use quick_eri_cshell_module, only: getCshellEriEnergy
-   use mpi
-   implicit double precision(a-h,o-z)
+   use mpi_f08
+   implicit none
 
    double precision testtmp,cutoffTest,oneElecO(nbasis,nbasis)
    integer II,JJ,KK,LL,NBI1,NBI2,NBJ1,NBJ2,NBK1,NBK2,NBL1,NBL2

diff --git a/src/dnc/dnc_scf.f90 b/src/dnc/dnc_scf.f90
@@ -10,9 +10,9 @@
 subroutine electdiisdc(jscf,PRMS)
    use allmod
 #ifdef MPIV
-   use mpi
+   use mpi_f08
 #endif
-   implicit double precision(a-h,o-z)
+   implicit none
 
    logical :: diisdone
    dimension :: B(quick_method%maxdiisscf+1,quick_method%maxdiisscf+1),BSAVE(quick_method%maxdiisscf+1,quick_method%maxdiisscf+1)

diff --git a/src/dnc/inidivcon.f90 b/src/dnc/inidivcon.f90
@@ -36,9 +36,9 @@
 subroutine inidivcon(natomsaved)
   use allmod
 #ifdef MPIV
-  use mpi
+  use mpi_f08
 #endif
-  implicit double precision (a-h,o-z)
+  implicit none
 
   double precision rbuffer1,rbuffer2
 

diff --git a/src/finalize.f90 b/src/finalize.f90
@@ -128,9 +128,10 @@ subroutine quick_exit(io, ierr)
 
    use allmod
 #ifdef MPIV
-   use mpi
+   use mpi_f08
 #endif
    implicit none
+
    integer io           ! close this unit if greater than zero
    integer, intent(inout) :: ierr
 

diff --git a/src/getEnergy.f90 b/src/getEnergy.f90
@@ -21,9 +21,8 @@ subroutine getEnergy(isGuess, ierr)
    use quick_cew_module, only : quick_cew
 #endif
 #ifdef MPIV
-   use mpi
+   use mpi_f08
 #endif
-
    implicit none
 
    double precision :: distance

diff --git a/src/getMol.f90 b/src/getMol.f90
@@ -21,9 +21,8 @@ subroutine getMol(ierr)
    use quick_io_module, only: read_real8_rank3
 #endif
 #ifdef MPIV
-   use mpi
+   use mpi_f08
 #endif
-
    implicit none
 
    integer :: fail

diff --git a/src/main.f90 b/src/main.f90
@@ -50,7 +50,7 @@ program quick
     use quick_files_module, only: write_molden, set_quick_files, print_quick_io_file
     use quick_molsurface_module, only: generate_MKS_surfaces
 #ifdef MPIV
-    use mpi
+    use mpi_f08
 #endif
 #if defined CUDA || defined CUDA_MPIV || defined HIP || defined HIP_MPIV
     use quick_basis_module, only: quick_basis, aexp, cutprim, dcoeff, itype

diff --git a/src/modules/include/eri.fh b/src/modules/include/eri.fh
@@ -76,7 +76,7 @@ subroutine get_eri_precomputables
 
    use allmod
 #ifdef MPIV
-   use mpi
+   use mpi_f08
 #endif
    implicit none
 

diff --git a/src/modules/include/gradient.fh b/src/modules/include/gradient.fh
@@ -84,7 +84,7 @@ contains
      use allmod
      use quick_lri_grad_module
 #ifdef MPIV
-     use mpi
+     use mpi_f08
 #endif
      implicit double precision(a-h,o-z)
 
@@ -188,7 +188,7 @@ contains
      use quick_grad_cshell_module
 #endif
 #ifdef MPIV
-     use mpi
+     use mpi_f08
 #endif
      implicit double precision(a-h,o-z)
 
@@ -522,7 +522,7 @@ contains
     use quick_cutoff_module, only: cshell_density_cutoff
 #endif
 #ifdef MPIV
-     use mpi
+    use mpi_f08
 #endif
     implicit none
     integer :: Iatm, Imomentum, IIsh, JJsh, i, j, nshell_mpi
@@ -688,7 +688,7 @@ contains
      use quick_grad_cshell_module, only: get_ijbas_derivative
 #endif
 #ifdef MPIV
-     use mpi
+     use mpi_f08
 #endif
      implicit double precision(a-h,o-z)
 
@@ -835,7 +835,7 @@ contains
    use quick_eri_grad_cshell_module, only: cshell_eri_grad
 #endif
 #ifdef MPIV
-     use mpi
+     use mpi_f08
 #endif
      implicit double precision(a-h,o-z)
 
@@ -988,7 +988,7 @@ contains
      use xc_f90_types_m
      use xc_f90_lib_m
 #ifdef MPIV 
-     use mpi
+     use mpi_f08
 #endif
      implicit none
 

diff --git a/src/modules/quick_api_module.f90 b/src/modules/quick_api_module.f90
@@ -801,8 +801,7 @@ end subroutine set_quick_mpi
 ! broadcasts results from master to slaves
 
 subroutine broadcast_quick_mpi_results(self,ierr)
-  use mpi
-
+  use mpi_f08
   implicit none
 
   type(quick_api_type), intent(inout) :: self

diff --git a/src/modules/quick_api_test_module.f90 b/src/modules/quick_api_test_module.f90
@@ -103,7 +103,7 @@ end subroutine load_test_data
   ! initialize mpi library and save mpirank and mpisize
   subroutine mpi_initialize(mpisize, mpirank, master, mpierror)
 
-    use mpi
+    use mpi_f08
     implicit none
 
     integer, intent(inout) :: mpisize, mpirank, mpierror
@@ -143,7 +143,7 @@ end subroutine printQuickMPIOutput
 
   subroutine mpi_exit
 
-    use mpi
+    use mpi_f08
     implicit none
     integer :: mpierror
 

diff --git a/src/modules/quick_calculated_module.f90 b/src/modules/quick_calculated_module.f90
@@ -538,8 +538,9 @@ subroutine broadcast_quick_qm_struct(self)
       use quick_mpi_module
       use quick_method_module, only: quick_method
       use quick_molspec_module, only: quick_molspec
-      use mpi
+      use mpi_f08
       implicit none
+
       type (quick_qm_struct_type) self
       integer natom
       integer nbasis,nbasis2

diff --git a/src/modules/quick_cew_module.f90 b/src/modules/quick_cew_module.f90
@@ -129,9 +129,8 @@ subroutine quick_cew_prescf()
     use quick_method_module, only: quick_method
 #ifdef MPIV
     use quick_mpi_module
-    use mpi
+    use mpi_f08
 #endif    
-
     implicit none
 
     double precision :: E
@@ -410,7 +409,7 @@ subroutine quick_cew_prescf_quad()
    use quick_gridpoints_module, only : quick_dft_grid
    use quick_molspec_module, only : quick_molspec
 #ifdef MPIV
-    use mpi
+    use mpi_f08
 #endif
    implicit none
 
@@ -900,10 +899,9 @@ subroutine quick_cew_grad_quad()
    use quick_calculated_module, only : quick_qm_struct
    use quick_molspec_module, only : quick_molspec
 #ifdef MPIV
-   use mpi
+   use mpi_f08
 #endif
-
-   implicit double precision(a-h,o-z)
+   implicit none
 
    integer II,JJ,KK,LL,NBI1,NBI2,NBJ1,NBJ2,NBK1,NBK2,NBL1,NBL2
    common /hrrstore/II,JJ,KK,LL,NBI1,NBI2,NBJ1,NBJ2,NBK1,NBK2,NBL1,NBL2

diff --git a/src/modules/quick_cutoff_module.f90 b/src/modules/quick_cutoff_module.f90
@@ -54,10 +54,9 @@ end subroutine deallocate_quick_cutoff
 subroutine schwarzoff
   use allmod
 #ifdef MPIV
-  use mpi
+  use mpi_f08
 #endif
-
-  Implicit none
+  implicit none
 
   integer ii,jj
   double precision Ymaxtemp

diff --git a/src/modules/quick_gridpoints_module.f90 b/src/modules/quick_gridpoints_module.f90
@@ -646,9 +646,12 @@ subroutine get_sigrad
       ! 2
       use allmod
 #ifdef MPIV
-      use mpi
+      use mpi_f08
 #endif
-      implicit double precision(a-h,o-z)
+      implicit none
+
+      double precision :: amin, current, gamma, gamma2pi, radial, stepsize, target
+      integer :: i, Ibas, Icon, L
 
 #ifdef MPIV
       if(master) then

diff --git a/src/modules/quick_method_module.f90 b/src/modules/quick_method_module.f90
@@ -212,8 +212,7 @@ module quick_method_module
         subroutine broadcast_quick_method(self, ierr)
             use quick_MPI_module
             use quick_exception_module            
-            use mpi
-
+            use mpi_f08
             implicit none
 
             type(quick_method_type) self

diff --git a/src/modules/quick_molspec_module.f90 b/src/modules/quick_molspec_module.f90
@@ -318,7 +318,7 @@ end subroutine deallocate_quick_molspec
    subroutine broadcast_quick_molspec(self,ierr)
       use quick_mpi_module
       use quick_exception_module
-      use mpi
+      use mpi_f08
 
       implicit none
       type (quick_molspec_type), intent(inout) :: self

diff --git a/src/modules/quick_mpi_module.f90 b/src/modules/quick_mpi_module.f90
@@ -22,19 +22,24 @@ module quick_mpi_module
 !------------------------------------------------------------------------    
 
 #ifdef MPIV
-    use mpi
+    use mpi_f08
 #endif
+    implicit none
 
     integer :: mpierror
     integer :: mpirank
     integer :: myid
     integer :: namelen
     integer :: mpisize
-    character(len=80) pname
+#ifdef MPIV
+    character(len=MPI_MAX_PROCESSOR_NAME) pname
+#endif
     logical :: master = .true.      ! flag to show if the node is master node
     logical :: bMPI = .true.        ! flag to show if MPI is turn on
     logical :: libMPIMode = .false. ! if mpi is initialized somewhere other than quick
-    integer, allocatable :: QUICK_MPI_STATUS(:)
+#ifdef MPIV
+    type(MPI_Status) :: QUICK_MPI_STATUS
+#endif
     integer, parameter :: MIN_1E_MPI_BASIS=6
     integer, allocatable :: mgpu_ids(:)    
     integer :: mgpu_id
@@ -73,7 +78,9 @@ subroutine print_quick_mpi(io,ierr)
         write (io,*)
         write (io,'("| - MPI Enabled -")')
         write (io,'("| TOTAL RANKS     = ",i5)') mpisize
+#ifdef MPIV
         write (io,'("| MASTER NAME     = ",A30)') pname
+#endif
 
     end subroutine print_quick_mpi
 

diff --git a/src/modules/quick_oei_module.f90 b/src/modules/quick_oei_module.f90
@@ -74,10 +74,10 @@ subroutine get1e(deltaO)
 #endif
 
 #ifdef MPIV
-   use mpi
+   use mpi_f08
 #endif
-
    implicit double precision(a-h,o-z)
+
    double precision :: temp2d(nbasis,nbasis)
    logical, intent(in) :: deltaO
 

diff --git a/src/modules/quick_optimizer_module.f90 b/src/modules/quick_optimizer_module.f90
@@ -39,7 +39,7 @@ subroutine optimize(ierr)
      use quick_exception_module
      use quick_molden_module, only: quick_molden
 #ifdef MPIV
-     use mpi
+     use mpi_f08
 #endif
      implicit double precision(a-h,o-z)