Merge pull request #224 from scemama/master

Fixes  #223

plugins/GPI2/NEEDED_CHILDREN_MODULES

@@ -1 +0,0 @@
-Determinants

plugins/GPI2/README.rst

@@ -1,14 +0,0 @@
-=====
-GASPI
-=====
-
-Providers for GASPI programs (with the GPI2 library).
-
-Needed Modules
-==============
-.. Do not edit this section It was auto-generated
-.. by the `update_README.py` script.
-Documentation
-=============
-.. Do not edit this section It was auto-generated
-.. by the `update_README.py` script.

plugins/GPI2/gpi_test.irp.f

@@ -1,13 +0,0 @@
-program test
-  double precision :: energy(N_states)
-  if (is_gaspi_master) then
-    energy = 1.d0
-  else
-    energy = 0.d0
-  endif
-  call broadcast_wf(energy)
-  print *,  'energy (1.d0) :', GASPI_rank, energy(1)
-  print *,  'coef          :', GASPI_rank, psi_coef(1,1)
-  print *,  'det           :', GASPI_rank, psi_det (1,1,1)
-  call gaspi_finalize
-end

plugins/GPI2/utils.irp.f

@@ -1,76 +0,0 @@
- BEGIN_PROVIDER [ logical, GASPI_is_initialized ]
-&BEGIN_PROVIDER [ logical, has_gaspi ]
-  implicit none
-  BEGIN_DOC
-! This is true when GASPI_Init has been called
-  END_DOC
-
-  has_gaspi = .False.
-  IRP_IF GASPI
-      use GASPI
-      integer(gaspi_return_t) :: res
-      res = gaspi_proc_init(GASPI_BLOCK)
-      if (res /= GASPI_SUCCESS) then
-         print *, res
-         print *, 'GASPI failed to initialize'
-         stop -1
-      endif
-      has_gaspi = .True.
-  IRP_ENDIF
-  GASPI_is_initialized = .True.
-END_PROVIDER
-
-
- BEGIN_PROVIDER [ integer, GASPI_rank ]
-&BEGIN_PROVIDER [ integer, GASPI_size ]
-&BEGIN_PROVIDER [ logical, is_GASPI_master ]
- implicit none
- BEGIN_DOC
-! Usual GASPI variables
- END_DOC
-
- PROVIDE GASPI_is_initialized
-
- IRP_IF GASPI
-   use GASPI
-   integer(gaspi_return_t) :: res 
-   integer(gaspi_rank_t)   :: n
-   res = gaspi_proc_num(n)
-   GASPI_size = n
-   if (res  /= GASPI_SUCCESS) then
-     print *, res 
-     print *, 'Unable to get GASPI_size'
-     stop -1
-   endif
-   res = gaspi_proc_rank(n)
-   GASPI_rank = n
-   if (res  /= GASPI_SUCCESS) then
-     print *, res 
-     print *, 'Unable to get GASPI_rank'
-     stop -1
-   endif
-   is_GASPI_master = (GASPI_rank == 0)
- IRP_ELSE
-   GASPI_rank = 0
-   GASPI_size = 1
-   is_GASPI_master = .True.
- IRP_ENDIF
-
-
-END_PROVIDER
-
-subroutine gaspi_finalize()
-  implicit none
-  PROVIDE GASPI_is_initialized
-  IRP_IF GASPI
-    use GASPI
-    integer(gaspi_return_t) :: res 
-    res = gaspi_proc_term(GASPI_BLOCK)
-    if (res  /= GASPI_SUCCESS) then
-      print *, res 
-      print *, 'Unable to finalize GASPI'
-      stop -1
-    endif
-  IRP_ENDIF
-end subroutine
-

plugins/read_integral/print_integrals_mo.irp.f

@@ -45,13 +45,13 @@ program print_integrals
    do k=1,mo_tot_num
     do j=l,mo_tot_num
      do i=k,mo_tot_num
-       !if (i>=j) then
+       if (i>=j) then
           double precision :: get_mo_bielec_integral
           integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
           if (dabs(integral) > mo_integrals_threshold) then
-            write (iunit,'(4(I6,X),F20.15)') i,j,k,l, integral 
+            write (iunit,'(4(I6,X),E25.15)') i,j,k,l, integral 
+          endif
        end if
-       !end if
      enddo
     enddo
    enddo

plugins/read_integral/read_integrals_mo.irp.f

@@ -69,9 +69,10 @@ subroutine run
   13 continue
   close(iunit)
   
-  call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values,0.d0)
+  call map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals)
 
   call map_sort(mo_integrals_map)
+  call map_unique(mo_integrals_map)
 
   call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
   call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")