mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
3f6f7cb19e
@ -64,4 +64,3 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
|
|||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
58
plugins/Bk/extra_functions.irp.f
Normal file
58
plugins/Bk/extra_functions.irp.f
Normal file
@ -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
|
||||||
|
|
||||||
|
|
||||||
|
|
58
plugins/dress_zmq/extra_functions.irp.f.example
Normal file
58
plugins/dress_zmq/extra_functions.irp.f.example
Normal file
@ -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
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -108,6 +108,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
|
|||||||
ezfio set_file TMP
|
ezfio set_file TMP
|
||||||
energy="$(ezfio get mrcepa0 energy_pt2)"
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
rm -rf TMP
|
rm -rf TMP
|
||||||
eq $energy -76.2411825032868 2.e-4
|
eq $energy -76.2407388142333 2.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user