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@eginer 's generators_CAS

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Anthony Scemama 2018-02-28 15:28:34 +01:00
parent ebf96776dd
commit 005137061e
1 changed files with 5 additions and 27 deletions
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32
plugins/Generators_CAS/generators.irp.f
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@ -7,22 +7,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
END_DOC
integer :: i,k,l
logical :: good
integer, external :: number_of_holes,number_of_particles
call write_time(6)
N_det_generators = 0
do i=1,N_det
do l=1,n_cas_bitmask
good = .True.
do k=1,N_int
good = good .and. ( &
iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) ) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) )
enddo
if (good) then
exit
endif
enddo
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
if (good) then
N_det_generators += 1
endif
@ -40,28 +29,17 @@ END_PROVIDER
END_DOC
integer :: i, k, l, m
logical :: good
integer :: number_of_holes,number_of_particles
m=0
do i=1,N_det
do l=1,n_cas_bitmask
good = .True.
do k=1,N_int
good = good .and. ( &
iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
enddo
if (good) then
exit
endif
enddo
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
if (good) then
m = m+1
do k=1,N_int
psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
enddo
psi_coef_generators(m,:) = psi_coef(m,:)
psi_coef_generators(m,:) = psi_coef_sorted(m,:)
endif
enddo