merzlab · agoetz · Mar 12, 2024 · Mar 9, 2024 · Mar 9, 2024
diff --git a/src/basis.f90 b/src/basis.f90
@@ -15,6 +15,9 @@ subroutine readbasis(natomxiao,natomstart,natomfinal,nbasisstart,nbasisfinal,ier
    use allmod
    use quick_gridpoints_module
    use quick_exception_module
+#ifdef MPIV
+   use mpi
+#endif
    !
    implicit double precision(a-h,o-z)
    character(len=120) :: line
@@ -30,11 +33,6 @@ subroutine readbasis(natomxiao,natomstart,natomfinal,nbasisstart,nbasisfinal,ier
    integer, intent(inout) :: ierr
    logical :: blngr_test
 
-
-#ifdef MPIV
-   include 'mpif.h'
-#endif
-
    ! initialize the arra
 
    ! =============MPI/ MASTER========================

diff --git a/src/calMP2.f90 b/src/calMP2.f90
@@ -254,10 +254,9 @@ subroutine MPI_calmp2
   use allmod
   use quick_gaussian_class_module
   use quick_cutoff_module, only: cshell_density_cutoff
+  use mpi
   implicit double precision(a-h,o-z)
 
-  include "mpif.h"
-
   double precision cutoffTest,testtmp,testCutoff
   double precision, allocatable:: temp4d(:,:,:,:)
   integer II,JJ,KK,LL,NBI1,NBI2,NBJ1,NBJ2,NBK1,NBK2,NBL1,NBL2,total_ntemp

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

diff --git a/src/dnc/dnc_hfoperator.f90 b/src/dnc/dnc_hfoperator.f90
@@ -298,9 +298,9 @@ subroutine mpi_hfoperatordc(oneElecO)
    use quick_gaussian_class_module
     use quick_cutoff_module, only: cshell_density_cutoff
    use quick_cshell_eri_module, only: getCshellEriEnergy
+   use mpi
    implicit double precision(a-h,o-z)
 
-   include "mpif.h"
    double precision testtmp,cutoffTest,oneElecO(nbasis,nbasis)
    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/dnc/dnc_scf.f90 b/src/dnc/dnc_scf.f90
@@ -9,6 +9,9 @@
 ! this is dii for div & con
 subroutine electdiisdc(jscf,PRMS)
    use allmod
+#ifdef MPIV
+   use mpi
+#endif
    implicit double precision(a-h,o-z)
 
    logical :: diisdone
@@ -22,10 +25,6 @@ subroutine electdiisdc(jscf,PRMS)
    double precision efermi(10),oneElecO(nbasis,nbasis)
    integer :: lsolerr = 0
 
-#ifdef MPIV
-   include "mpif.h"
-#endif
-
    !===========================================================
    ! The purpose of this subroutine is to utilize Pulay's accelerated
    ! scf convergence as detailed in J. Comp. Chem, Vol 3, #4, pg 566-60, 1982.

diff --git a/src/dnc/inidivcon.f90 b/src/dnc/inidivcon.f90
@@ -35,6 +35,9 @@
 
 subroutine inidivcon(natomsaved)
   use allmod
+#ifdef MPIV
+  use mpi
+#endif
   implicit double precision (a-h,o-z)
 
   double precision rbuffer1,rbuffer2
@@ -55,10 +58,6 @@ subroutine inidivcon(natomsaved)
   integer natomt,natomsaved
   logical bEliminate  ! if elimination step needed(test only)
 
-#ifdef MPIV
-  include 'mpif.h'
-#endif
-
   natomt=natomsaved ! avoid modification of important variable natomsaved
   bEliminate=.true.
 

diff --git a/src/finalize.f90 b/src/finalize.f90
@@ -127,14 +127,13 @@ end subroutine finalize
 subroutine quick_exit(io, ierr)
 
    use allmod
+#ifdef MPIV
+   use mpi
+#endif
    implicit none
    integer io           ! close this unit if greater than zero
    integer, intent(inout) :: ierr
 
-#ifdef MPIV
-   include 'mpif.h'
-#endif
-
 
    if (ierr /= 0) then
       call flush(io)

diff --git a/src/getEnergy.f90 b/src/getEnergy.f90
@@ -20,6 +20,9 @@ subroutine getEnergy(isGuess, ierr)
 #ifdef CEW
    use quick_cew_module, only : quick_cew
 #endif
+#ifdef MPIV
+   use mpi
+#endif
 
    implicit none
 
@@ -30,10 +33,6 @@ subroutine getEnergy(isGuess, ierr)
    integer, intent(inout) :: ierr
    logical :: verbose
 
-#ifdef MPIV
-   include "mpif.h"
-#endif
-
    verbose = .true.
    if ( isGuess .and. (.not. quick_method%writeSAD) ) verbose = .false.
 

diff --git a/src/getMol.f90 b/src/getMol.f90
@@ -15,13 +15,12 @@ subroutine getMol(ierr)
    use allmod
    use quick_gridpoints_module
    use quick_exception_module
-
-   implicit none
-
 #ifdef MPIV
-   include 'mpif.h'
+   use mpi
 #endif
 
+   implicit none
+
    logical :: present
    integer :: i,j,k,itemp
    integer, intent(inout) :: ierr

diff --git a/src/main.f90 b/src/main.f90
@@ -35,13 +35,12 @@ program quick
     use quick_sad_guess_module, only: getSadGuess
     use quick_molden_module, only : quick_molden, initializeExport, exportCoordinates, exportBasis, &
          exportMO, exportSCF, exportOPT
-
-    implicit none
-
 #ifdef MPIV
-    include 'mpif.h'
+    use mpi
 #endif
 
+    implicit none
+
 #if defined CUDA || defined HIP
     integer :: gpu_device_id = -1
 #endif

diff --git a/src/modules/include/eri.fh b/src/modules/include/eri.fh
@@ -75,11 +75,10 @@ subroutine get_eri_precomputables
    !__________________________________________________________________
 
    use allmod
-   implicit none
-
 #ifdef MPIV
-   include 'mpif.h'
+   use mpi
 #endif
+   implicit none
 
    integer ics,ips,jcs,jps,itemp,itemp2,i
    integer NA,NB

diff --git a/src/modules/include/gradient.fh b/src/modules/include/gradient.fh
@@ -83,16 +83,15 @@ contains
 
      use allmod
      use quick_lri_grad_module
+#ifdef MPIV
+     use mpi
+#endif
      implicit double precision(a-h,o-z)
 
      integer, intent(inout) :: ierr
      character(len=1) cartsym(3)
      double precision :: c_coords(3),c_zeta,c_chg ! for testing lri gradients
      integer :: c_idx  ! for testing lri gradients
-
-#ifdef MPIV
-     include "mpif.h"
-#endif
 
   !  Curently, only analytical gradients are available. This should be changed later.
      quick_method%analgrad=.true.
@@ -187,14 +186,14 @@ contains
 #endif
 #ifdef OSHELL
      use quick_cshell_gradient_module
+#endif
+#ifdef MPIV
+     use mpi
 #endif
      implicit double precision(a-h,o-z)
 
      integer II,JJ,KK,LL,NBI1,NBI2,NBJ1,NBJ2,NBK1,NBK2,NBL1,NBL2,ierr
      common /hrrstore/II,JJ,KK,LL,NBI1,NBI2,NBJ1,NBJ2,NBK1,NBK2,NBL1,NBL2
-#ifdef MPIV
-     include "mpif.h"
-#endif
 
   !---------------------------------------------------------------------
   !  The purpose of this subroutine is to calculate the gradient of
@@ -523,12 +522,11 @@ contains
 #else
     use quick_cutoff_module, only: cshell_density_cutoff
 #endif
-    implicit none
-    integer :: Iatm, Imomentum, IIsh, JJsh, i, j, nshell_mpi
-
 #ifdef MPIV
-     include "mpif.h"
+     use mpi
 #endif
+    implicit none
+    integer :: Iatm, Imomentum, IIsh, JJsh, i, j, nshell_mpi
 
   !---------------------------------------------------------------------
   !  1) The derivative of the kinetic term
@@ -691,15 +689,14 @@ contains
 #ifdef OSHELL
      use quick_cshell_gradient_module, only:get_ijbas_derivative
 #endif
-
+#ifdef MPIV
+     use mpi
+#endif
      implicit double precision(a-h,o-z)
 
      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
      logical :: ijcon
-#ifdef MPIV
-     include "mpif.h"
-#endif
 
   !  1)  The negative of the energy weighted density matrix element i j
   !   with the derivative of the ij overlap.
@@ -838,15 +835,14 @@ contains
 #else
    use quick_cutoff_module, only:cshell_density_cutoff, cshell_dnscreen
    use quick_cshell_eri_grad_module, only: cshell_eri_grad
+#endif
+#ifdef MPIV
+     use mpi
 #endif
      implicit double precision(a-h,o-z)
 
      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
-
-#ifdef MPIV
-     include "mpif.h"
-#endif
 
   !  This subroutine calculates the derivative of 4center 2e- 
   !  terms with respect to X times the coefficient found in the energy.
@@ -993,6 +989,9 @@ contains
      use quick_dft_module, only: b3lypf, b3lyp_e, becke, becke_e, lyp, lyp_e
      use xc_f90_types_m
      use xc_f90_lib_m
+#ifdef MPIV 
+     use mpi
+#endif
      implicit none
 
      integer :: iatm, ibas, ibin, icount, ifunc, igp, jbas, jcount, ibasstart, irad_init, &
@@ -1014,10 +1013,6 @@ contains
      double precision :: tgrd(3), tsum(3)
      integer :: i,k,oi
      double precision,allocatable :: dp(:,:)
-
-#ifdef MPIV 
-     include "mpif.h"
-#endif
 
      if ( quick_method%HF ) then
         ! If we don't return for HF+CEW, then the unitialized data will enter

diff --git a/src/modules/quick_api_module.f90 b/src/modules/quick_api_module.f90
@@ -818,15 +818,14 @@ end subroutine set_quick_mpi
 ! broadcasts results from master to slaves
 
 subroutine broadcast_quick_mpi_results(self,ierr)
+  use mpi
 
   implicit none
 
   type(quick_api_type), intent(inout) :: self
   integer :: mpierror
   integer, intent(inout) :: ierr
 
-  include 'mpif.h'
-
   call MPI_BCAST(self%tot_ene,1,mpi_double_precision,0,MPI_COMM_WORLD,mpierror)
   call MPI_BCAST(self%gradient,3*self%natoms,mpi_double_precision,0,MPI_COMM_WORLD,mpierror)
   call MPI_BCAST(self%ptchg_grad,3*self%nxt_ptchg,mpi_double_precision,0,MPI_COMM_WORLD,mpierror)

diff --git a/src/modules/quick_api_test_module.f90 b/src/modules/quick_api_test_module.f90
@@ -103,13 +103,12 @@ end subroutine load_test_data
   ! initialize mpi library and save mpirank and mpisize
   subroutine mpi_initialize(mpisize, mpirank, master, mpierror)
 
+    use mpi
     implicit none
 
     integer, intent(inout) :: mpisize, mpirank, mpierror
     logical, intent(inout) :: master
 
-    include 'mpif.h'
-
     call MPI_INIT(mpierror)
     call MPI_COMM_RANK(MPI_COMM_WORLD,mpirank,mpierror)
     call MPI_COMM_SIZE(MPI_COMM_WORLD,mpisize,mpierror)
@@ -144,11 +143,10 @@ end subroutine printQuickMPIOutput
 
   subroutine mpi_exit
 
+    use mpi
     implicit none
     integer :: mpierror
 
-    include 'mpif.h'
-
     call MPI_FINALIZE(mpierror)
     call exit(0)
 

diff --git a/src/modules/quick_calculated_module.f90 b/src/modules/quick_calculated_module.f90
@@ -458,8 +458,8 @@ 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
       implicit none
-      include "mpif.h"
       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
@@ -129,14 +129,11 @@ subroutine quick_cew_prescf()
     use quick_method_module, only: quick_method
 #ifdef MPIV
     use quick_mpi_module
+    use mpi
 #endif    
 
     implicit none
 
-#ifdef MPIV
-   include "mpif.h"
-#endif
-
     double precision :: E
     double precision :: pot
     double precision :: qa,qb
@@ -413,11 +410,10 @@ subroutine quick_cew_prescf_quad()
    use xc_f90_lib_m
    use quick_gridpoints_module, only : quick_dft_grid
    use quick_molspec_module, only : quick_molspec
-   implicit none
-
 #ifdef MPIV
-   include "mpif.h"
+    use mpi
 #endif
+   implicit none
 
    !integer II,JJ,KK,LL,NBI1,NBI2,NBJ1,NBJ2,NBK1,NBK2,NBL1,NBL2, I, J
    !common /hrrstore/II,JJ,KK,LL,NBI1,NBI2,NBJ1,NBJ2,NBK1,NBK2,NBL1,NBL2
@@ -905,6 +901,9 @@ subroutine quick_cew_grad_quad()
    !use quick_api_module, only : quick_api
    use quick_calculated_module, only : quick_qm_struct
    use quick_molspec_module, only : quick_molspec
+#ifdef MPIV
+   use mpi
+#endif
 
    implicit double precision(a-h,o-z)
 
@@ -930,8 +929,6 @@ subroutine quick_cew_grad_quad()
 
 #ifdef MPIV
    integer :: irad_init, irad_end
-
-   include "mpif.h"
 #endif
 
 #if defined MPIV && !defined CUDA_MPIV && !defined HIP_MPIV