Started to introduce coarray Fortran in integrals

src/BiInts/ao_bi_integrals.irp.f

@@ -253,6 +253,11 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   
   !$OMP DO SCHEDULE(dynamic)
   do kk=1,lmax
+IRP_IF COARRAY
+    if (mod(kk-this_image(),num_images()) /= 0) then
+      cycle
+    endif
+IRP_ENDIF
     if (abort_here) then
       cycle
     endif
@@ -316,6 +321,10 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   if (abort_here) then
     stop 'Aborting in AO integrals calculation'
   endif
+IRP_IF COARRAY
+  write(output_BiInts,*) 'Communicating the map'
+  call communicate_ao_integrals()
+IRP_ENDIF COARRAY
   write(output_BiInts,*) 'Sorting the map'
   call map_sort(ao_integrals_map)
   call cpu_time(cpu_2)

src/BiInts/map_integrals.irp.f

@@ -321,6 +321,63 @@ subroutine dump_$ao_integrals(filename)
   
 end
 
+IRP_IF COARRAY
+subroutine communicate_$ao_integrals()
+  use map_module
+  implicit none
+  BEGIN_DOC
+  ! Communicate the $ao integrals with co-array
+  END_DOC
+  integer(cache_key_kind), pointer :: key(:)
+  real(integral_kind), pointer   :: val(:)
+  integer*8                      :: i,j, k, nmax
+  integer*8, save                :: n[*]
+  integer                        :: copy_n
+
+  real(integral_kind), allocatable            :: buffer_val(:)[:]
+  integer(cache_key_kind), allocatable        :: buffer_key(:)[:]
+  real(integral_kind), allocatable            :: copy_val(:)
+  integer*8, allocatable                      :: copy_key(:)
+
+  n = 0_8
+  do i=0_8,$ao_integrals_map%map_size
+    n = max(n,$ao_integrals_map%map(i)%n_elements)
+  enddo
+  sync all
+  nmax = 0_8
+  do j=1,num_images()
+    nmax = max(nmax,n[j])
+  enddo
+  allocate( buffer_key(nmax)[*], buffer_val(nmax)[*])
+  allocate( copy_key(nmax), copy_val(nmax))
+  do i=0_8,$ao_integrals_map%map_size
+    key => $ao_integrals_map%map(i)%key
+    val => $ao_integrals_map%map(i)%value
+    n = $ao_integrals_map%map(i)%n_elements
+    do j=1,n
+      buffer_key(j) = key(j)
+      buffer_val(j) = val(j)
+    enddo
+    sync all
+    do j=1,num_images()
+      if (j /= this_image()) then
+        copy_n = n[j]
+        do k=1,copy_n
+          copy_val(k) = buffer_val(k)[j]
+          copy_key(k) = buffer_key(k)[j]
+          copy_key(k) = copy_key(k)+ishft(i,-map_shift)
+        enddo
+!        call map_update($ao_integrals_map, copy_key, copy_val, copy_n, 0.d0)
+        call map_append($ao_integrals_map, copy_key, copy_val, copy_n )
+      endif
+    enddo
+    sync all
+  enddo
+  deallocate( buffer_key, buffer_val, copy_val, copy_key)
+  
+end
+IRP_ENDIF 
+
 
 integer function load_$ao_integrals(filename)
   implicit none

src/BiInts/mo_bi_integrals.irp.f

@@ -111,6 +111,11 @@ subroutine add_integrals_to_map(mask_ijkl)
 !$  thread_num = omp_get_thread_num()
   !$OMP DO SCHEDULE(guided)
   do l1 = 1,ao_num
+IRP_IF COARRAY
+    if (mod(l1-this_image(),num_images()) /= 0 ) then
+      cycle
+    endif
+IRP_ENDIF
     if (abort_here) then
       cycle
     endif
@@ -275,6 +280,10 @@ subroutine add_integrals_to_map(mask_ijkl)
   if (abort_here) then
     stop 'Aborting in MO integrals calculation'
   endif
+IRP_IF COARRAY
+  write(output_BiInts,*) 'Communicating the map'
+  call communicate_mo_integrals()
+IRP_ENDIF
   call map_unique(mo_integrals_map)
   
   call wall_time(wall_2)

src/Output/output.irp.f

@@ -22,7 +22,15 @@ BEGIN_SHELL [ /bin/bash ]
   PROVIDE output_wall_time_0 output_cpu_time_0
   integer                        :: getUnitAndOpen
   call ezfio_set_output_empty(.False.)
+IRP_IF COARRAY
+  if (this_image() == 1) then
+    output_$NAME = getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a')
+  else
+    output_$NAME = getUnitAndOpen('/dev/null','w')
+  endif
+IRP_ELSE
   output_$NAME = getUnitAndOpen(trim(ezfio_filename)//'/output/'//'$NAME.rst','a')
+IRP_ENDIF
   write(output_$NAME,'(A)')                                          &
       '--------------------------------------------------------------------------------'
  END_PROVIDER

src/SingleRefMethod/generators.irp.f

@@ -48,3 +48,14 @@ BEGIN_PROVIDER [ double precision, select_max, (1) ]
  END_DOC
  select_max(1) = huge(1.d0)
 END_PROVIDER
+
+BEGIN_PROVIDER [ integer, size_select_max ]
+ implicit none
+ BEGIN_DOC
+ ! Size of select_max
+ END_DOC
+ size_select_max = 1
+
+END_PROVIDER
+
+