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removed set_generators_bitmasks_as_holes_and_particles from dress_zmq

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This commit is contained in:
Yann Garniron 2018-03-20 11:54:37 +01:00
parent ade11beb25
commit 9ca7b74362
4 changed files with 19 additions and 32 deletions
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15
plugins/Full_CI_ZMQ/selection.irp.f
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@ -293,17 +293,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
do k=1,N_int do k=1,N_int
!if(buf%N > 0) then hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
! hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
! hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
! particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
! particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
!else
hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k))
hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k))
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k))
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k))
!end if
enddo enddo

25
plugins/dress_zmq/alpha_factory.irp.f
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@ -75,26 +75,19 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
monoAdo = .true. monoAdo = .true.
monoBdo = .true. monoBdo = .true.
do k=1,N_int do k=1,N_int
!hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index)) hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index))
!hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index)) hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index))
!particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index)) particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index))
!particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index)) particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index))
hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k)) !hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k))
hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k)) !hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k))
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k)) !particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k))
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k)) !particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k))
enddo enddo
!if(i_generator == 34) then
! call debug_det(psi_det_generators(1,1,34), N_int)
! call debug_det(generators_bitmask(1,1,s_part,bitmask_index), N_int)
! call debug_det(particle, N_int)
! print *, "dddddddddddd"
! stop
!end if
integer :: N_holes(2), N_particles(2) integer :: N_holes(2), N_particles(2)
integer :: hole_list(N_int*bit_kind_size,2) integer :: hole_list(N_int*bit_kind_size,2)
integer :: particle_list(N_int*bit_kind_size,2) integer :: particle_list(N_int*bit_kind_size,2)

2
plugins/dress_zmq/dress_zmq_routines.irp.f
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@ -5,7 +5,7 @@ subroutine dress_zmq()
read_wf = .True. read_wf = .True.
SOFT_TOUCH read_wf SOFT_TOUCH read_wf
call set_generators_bitmasks_as_holes_and_particles
if (.True.) then if (.True.) then
integer :: i,j integer :: i,j
do j=1,N_states do j=1,N_states

5
plugins/shiftedbk/shifted_bk.irp.f
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@ -1,9 +1,10 @@
program mrcc_sto program shifted_bk
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! TODO ! TODO
END_DOC END_DOC
call diagonalize_CI() call diagonalize_CI()
call dress_zmq() call dress_zmq()
end end
@ -64,7 +65,7 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
do i=1,Nstates do i=1,Nstates
de = E0_denominator(i) - haa de = E0_denominator(i) - haa
if(DABS(de) < 1D-2) cycle if(DABS(de) < 1D-5) cycle
c_alpha = a_h_psi(i) / de c_alpha = a_h_psi(i) / de