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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:scemama/quantum_package
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3f6f7cb19e
@ -64,4 +64,3 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
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end subroutine
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58
plugins/Bk/extra_functions.irp.f
Normal file
58
plugins/Bk/extra_functions.irp.f
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@ -0,0 +1,58 @@
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BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
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&BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
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&BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
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implicit none
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N_dress_int_buffer = 1
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N_dress_double_buffer = 1
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N_dress_det_buffer = 1
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END_PROVIDER
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subroutine delta_ij_done()
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BEGIN_DOC
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! This subroutine is executed on the master when the dressing has been computed,
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! before the diagonalization.
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END_DOC
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end
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subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Dress the contributions pulled from the slave.
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END_DOC
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integer, intent(in) :: ind, N_buf(3)
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integer, intent(in) :: int_buf(*)
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double precision, intent(in) :: double_buf(*)
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integer(bit_kind), intent(in) :: det_buf(N_int,2,*)
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end
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subroutine generator_start(i_gen, iproc)
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implicit none
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BEGIN_DOC
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! This subroutine is executed on the slave before computing the contribution of a generator.
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END_DOC
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integer, intent(in) :: i_gen, iproc
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integer :: i
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end
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subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
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implicit none
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BEGIN_DOC
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! This subroutine is executed on the slave after computing the contribution of a generator.
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END_DOC
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integer, intent(in) :: i_gen, iproc
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integer, intent(out) :: int_buf(N_dress_int_buffer), N_buf(3)
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double precision, intent(out) :: double_buf(N_dress_double_buffer)
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integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
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N_buf(:) = 1
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int_buf(:) = 0
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double_buf(:) = 0.d0
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det_buf(:,:,:) = 0
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end
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58
plugins/dress_zmq/extra_functions.irp.f.example
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58
plugins/dress_zmq/extra_functions.irp.f.example
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@ -0,0 +1,58 @@
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BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
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&BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
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&BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
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implicit none
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N_dress_int_buffer = 1
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N_dress_double_buffer = 1
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N_dress_det_buffer = 1
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END_PROVIDER
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subroutine delta_ij_done()
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BEGIN_DOC
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! This subroutine is executed on the master when the dressing has been computed,
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! before the diagonalization.
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END_DOC
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end
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subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Dress the contributions pulled from the slave.
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END_DOC
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integer, intent(in) :: ind, N_buf(3)
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integer, intent(in) :: int_buf(*)
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double precision, intent(in) :: double_buf(*)
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integer(bit_kind), intent(in) :: det_buf(N_int,2,*)
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end
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subroutine generator_start(i_gen, iproc)
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implicit none
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BEGIN_DOC
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! This subroutine is executed on the slave before computing the contribution of a generator.
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END_DOC
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integer, intent(in) :: i_gen, iproc
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integer :: i
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end
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subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
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implicit none
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BEGIN_DOC
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! This subroutine is executed on the slave after computing the contribution of a generator.
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END_DOC
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integer, intent(in) :: i_gen, iproc
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integer, intent(out) :: int_buf(N_dress_int_buffer), N_buf(3)
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double precision, intent(out) :: double_buf(N_dress_double_buffer)
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integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
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N_buf(:) = 1
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int_buf(:) = 0
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double_buf(:) = 0.d0
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det_buf(:,:,:) = 0
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end
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@ -108,6 +108,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set_file TMP
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energy="$(ezfio get mrcepa0 energy_pt2)"
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rm -rf TMP
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eq $energy -76.2411825032868 2.e-4
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eq $energy -76.2407388142333 2.e-4
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}
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