Merge branch 'master' of github.com:scemama/quantum_package

plugins/Bk/dressing.irp.f

@@ -64,4 +64,3 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
 end subroutine
 
 
-

plugins/Bk/extra_functions.irp.f

@@ -0,0 +1,58 @@
+ BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
+&BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
+&BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
+  implicit none
+  N_dress_int_buffer = 1
+  N_dress_double_buffer = 1
+  N_dress_det_buffer = 1
+END_PROVIDER
+
+
+
+subroutine delta_ij_done()
+  BEGIN_DOC
+  ! This subroutine is executed on the master when the dressing has been computed,
+  ! before the diagonalization.
+  END_DOC
+end
+
+subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Dress the contributions pulled from the slave.
+  END_DOC
+
+  integer, intent(in) :: ind, N_buf(3)
+  integer, intent(in) :: int_buf(*)
+  double precision, intent(in) :: double_buf(*)
+  integer(bit_kind), intent(in) :: det_buf(N_int,2,*)
+end
+
+subroutine generator_start(i_gen, iproc)
+  implicit none
+  BEGIN_DOC
+  ! This subroutine is executed on the slave before computing the contribution of a generator.
+  END_DOC
+
+  integer, intent(in) :: i_gen, iproc
+  integer :: i
+end
+
+subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
+  implicit none
+  BEGIN_DOC
+  ! This subroutine is executed on the slave after computing the contribution of a generator.
+  END_DOC
+  integer, intent(in) :: i_gen, iproc
+  integer, intent(out) :: int_buf(N_dress_int_buffer), N_buf(3)
+  double precision, intent(out) :: double_buf(N_dress_double_buffer)
+  integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
+  N_buf(:) = 1
+  int_buf(:) = 0
+  double_buf(:) = 0.d0
+  det_buf(:,:,:) = 0
+end
+
+
+

plugins/dress_zmq/extra_functions.irp.f.example

@@ -0,0 +1,58 @@
+ BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
+&BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
+&BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
+  implicit none
+  N_dress_int_buffer = 1
+  N_dress_double_buffer = 1
+  N_dress_det_buffer = 1
+END_PROVIDER
+
+
+
+subroutine delta_ij_done()
+  BEGIN_DOC
+  ! This subroutine is executed on the master when the dressing has been computed,
+  ! before the diagonalization.
+  END_DOC
+end
+
+subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Dress the contributions pulled from the slave.
+  END_DOC
+
+  integer, intent(in) :: ind, N_buf(3)
+  integer, intent(in) :: int_buf(*)
+  double precision, intent(in) :: double_buf(*)
+  integer(bit_kind), intent(in) :: det_buf(N_int,2,*)
+end
+
+subroutine generator_start(i_gen, iproc)
+  implicit none
+  BEGIN_DOC
+  ! This subroutine is executed on the slave before computing the contribution of a generator.
+  END_DOC
+
+  integer, intent(in) :: i_gen, iproc
+  integer :: i
+end
+
+subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
+  implicit none
+  BEGIN_DOC
+  ! This subroutine is executed on the slave after computing the contribution of a generator.
+  END_DOC
+  integer, intent(in) :: i_gen, iproc
+  integer, intent(out) :: int_buf(N_dress_int_buffer), N_buf(3)
+  double precision, intent(out) :: double_buf(N_dress_double_buffer)
+  integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
+  N_buf(:) = 1
+  int_buf(:) = 0
+  double_buf(:) = 0.d0
+  det_buf(:,:,:) = 0
+end
+
+
+

tests/bats/mrcepa0.bats

@@ -108,6 +108,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set_file TMP
   energy="$(ezfio get mrcepa0 energy_pt2)"
   rm -rf TMP
-  eq $energy -76.2411825032868 2.e-4
+  eq $energy -76.2407388142333 2.e-4
 }