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Re-ordered dets in cfg

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Anthony Scemama 2021-02-06 12:23:28 +01:00
parent 7369ca9473
commit 72507ae723
1 changed files with 63 additions and 1 deletions
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64
src/determinants/configurations.irp.f
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@ -311,15 +311,19 @@ end
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num) ] BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num) ]
&BEGIN_PROVIDER [ integer, cfg_nsomo_max ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Returns the index in psi_configuration of the first cfg with ! Returns the index in psi_configuration of the first cfg with
! the requested seniority ! the requested seniority
!
! cfg_nsomo_max : Max number of SOMO in the current wave function
END_DOC END_DOC
integer :: i, k, s, sold integer :: i, k, s, sold
cfg_seniority_index(:) = -1 cfg_seniority_index(:) = -1
sold = -1 sold = -1
cfg_nsomo_max = 0
do i=1,N_configuration do i=1,N_configuration
s = 0 s = 0
do k=1,N_int do k=1,N_int
@ -329,6 +333,7 @@ BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num) ]
if (s /= sold) then if (s /= sold) then
sold = s sold = s
cfg_seniority_index(s) = i cfg_seniority_index(s) = i
cfg_nsomo_max = s
endif endif
enddo enddo
END_PROVIDER END_PROVIDER
@ -619,5 +624,62 @@ END_PROVIDER
enddo enddo
psi_configuration_to_psi_det(2,k) = N_det psi_configuration_to_psi_det(2,k) = N_det
! Reorder determinants according to generation
! --------------------------------------------
integer(bit_kind), allocatable :: dets(:,:,:)
integer :: nmax, sze, degree, istart, iend, j
integer, allocatable :: old_order(:)
nmax = 1000
allocate(dets(N_int,2,nmax), old_order(nmax))
do k=1,N_configuration
istart = psi_configuration_to_psi_det(1,k)
iend = psi_configuration_to_psi_det(2,k)
if (iend-istart+1 > nmax) then
nmax = iend-istart+1
deallocate(dets)
allocate(dets(N_int,2,nmax))
endif
sze = nmax
call configuration_to_dets( &
psi_configuration(1,1,k), &
dets, sze, elec_alpha_num, N_int)
if (sze /= iend-istart+1) then
print *, 'bug in ', irp_here
stop -1
endif
do i=1,sze
old_order(i) = psi_configuration_to_psi_det_data(i-1+istart)
enddo
do i=1,sze
do j=1,sze
if (old_order(j) == 0) cycle
call get_excitation_degree(dets(1,1,i), &
psi_det(1, 1, old_order(j)), degree, N_int)
if (degree == 0) then
psi_configuration_to_psi_det_data(i-1+istart) = old_order(j)
old_order(j) = 0
exit
endif
enddo
enddo
enddo
deallocate(dets, old_order)
END_PROVIDER END_PROVIDER