LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-07-23 11:17:33 +02:00
Code Issues Releases Wiki Activity

removed set_generators_bitmasks_as_holes_and_particles from dress_zmq

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -293,17 +293,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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,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,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
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))
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))
enddo

25
plugins/dress_zmq/alpha_factory.irp.f
View File

@ -75,26 +75,19 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
monoAdo = .true.
monoBdo = .true.
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,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,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,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))
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))
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))
!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))
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 :: hole_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
View File

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

5
plugins/shiftedbk/shifted_bk.irp.f
View File

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