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minor modiff in bitmasks.irp.f
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@ -97,6 +97,53 @@ BEGIN_PROVIDER [ integer, N_generators_bitmask ]
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask) ]
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implicit none
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BEGIN_DOC
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! Bitmasks for generator determinants.
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! (N_int, alpha/beta, hole/particle, generator).
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!
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! 3rd index is :
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!
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! * 1 : hole for single exc
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!
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! * 2 : particle for single exc
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!
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! * 3 : hole for 1st exc of double
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!
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! * 4 : particle for 1st exc of double
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!
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! * 5 : hole for 2nd exc of double
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!
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! * 6 : particle for 2nd exc of double
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!
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename
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call ezfio_has_bitmasks_generators(exists)
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if (exists) then
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call ezfio_get_bitmasks_generators(generators_bitmask_restart)
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else
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integer :: k, ispin
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do k=1,N_generators_bitmask
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do ispin=1,2
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generators_bitmask_restart(:,ispin,s_hole ,k) = full_ijkl_bitmask(:,d_hole1)
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generators_bitmask_restart(:,ispin,s_part ,k) = full_ijkl_bitmask(:,d_part1)
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generators_bitmask_restart(:,ispin,d_hole1,k) = full_ijkl_bitmask(:,d_hole1)
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generators_bitmask_restart(:,ispin,d_part1,k) = full_ijkl_bitmask(:,d_part1)
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generators_bitmask_restart(:,ispin,d_hole2,k) = full_ijkl_bitmask(:,d_hole2)
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generators_bitmask_restart(:,ispin,d_part2,k) = full_ijkl_bitmask(:,d_part2)
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ]
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implicit none
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BEGIN_DOC
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@ -176,38 +223,141 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
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! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
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END_DOC
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logical :: exists
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integer :: i
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integer :: i,i_part,i_gen,j
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PROVIDE ezfio_filename
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call ezfio_has_bitmasks_cas(exists)
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if (exists) then
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call ezfio_get_bitmasks_cas(cas_bitmask)
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else
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if(N_generators_bitmask == 1)then
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do i=1,N_cas_bitmask
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cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
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enddo
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else
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i_part = 2
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i_gen = 1
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do j = 1, N_cas_bitmask
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do i = 1, N_int
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cas_bitmask(i,1,j) = generators_bitmask(i,1,i_part,i_gen)
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cas_bitmask(i,2,j) = generators_bitmask(i,2,i_part,i_gen)
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enddo
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enddo
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endif
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
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&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ]
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&BEGIN_PROVIDER [ integer, n_inact_orb ]
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&BEGIN_PROVIDER [ integer, n_virt_orb ]
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implicit none
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BEGIN_DOC
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! Bitmasks for the inactive orbitals that are excited in post CAS method
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END_DOC
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logical :: exists
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integer :: j
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integer :: j,i
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integer :: i_hole,i_part,i_gen
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PROVIDE ezfio_filename
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do j = 1, N_int
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inact_bitmask(j,1) = xor(generators_bitmask(j,1,1,1),cas_bitmask(j,1,1))
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inact_bitmask(j,2) = xor(generators_bitmask(j,2,1,1),cas_bitmask(j,2,1))
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virt_bitmask(j,1) = xor(generators_bitmask(j,1,2,1),cas_bitmask(j,1,1))
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virt_bitmask(j,2) = xor(generators_bitmask(j,2,2,1),cas_bitmask(j,2,1))
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enddo
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!do j = 1, N_int
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! inact_bitmask(j,1) = xor(generators_bitmask(j,1,1,1),cas_bitmask(j,1,1))
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! inact_bitmask(j,2) = xor(generators_bitmask(j,2,1,1),cas_bitmask(j,2,1))
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! virt_bitmask(j,1) = xor(generators_bitmask(j,1,2,1),cas_bitmask(j,1,1))
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! virt_bitmask(j,2) = xor(generators_bitmask(j,2,2,1),cas_bitmask(j,2,1))
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!enddo
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n_inact_orb = 0
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n_virt_orb = 0
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if(N_generators_bitmask == 1)then
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do j = 1, N_int
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inact_bitmask(j,1) = xor(generators_bitmask_restart(j,1,1,1),cas_bitmask(j,1,1))
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inact_bitmask(j,2) = xor(generators_bitmask_restart(j,2,1,1),cas_bitmask(j,2,1))
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virt_bitmask(j,1) = xor(generators_bitmask_restart(j,1,2,1),cas_bitmask(j,1,1))
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virt_bitmask(j,2) = xor(generators_bitmask_restart(j,2,2,1),cas_bitmask(j,2,1))
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n_inact_orb += popcnt(inact_bitmask(j,1))
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n_virt_orb += popcnt(virt_bitmask(j,1))
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enddo
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else
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i_hole = 1
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i_gen = 1
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do i = 1, N_int
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inact_bitmask(i,1) = generators_bitmask(i,1,i_hole,i_gen)
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inact_bitmask(i,2) = generators_bitmask(i,2,i_hole,i_gen)
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n_inact_orb += popcnt(inact_bitmask(i,1))
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enddo
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i_part = 2
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i_gen = 3
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do i = 1, N_int
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virt_bitmask(i,1) = generators_bitmask(i,1,i_part,i_gen)
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virt_bitmask(i,2) = generators_bitmask(i,2,i_part,i_gen)
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n_virt_orb += popcnt(virt_bitmask(i,1))
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, list_inact, (n_inact_orb)]
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&BEGIN_PROVIDER [ integer, list_virt, (n_virt_orb)]
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implicit none
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integer :: occ_inact(N_int*bit_kind_size)
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integer :: itest,i
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occ_inact = 0
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call bitstring_to_list(inact_bitmask(1,1), occ_inact(1), itest, N_int)
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ASSERT(itest==n_inact_orb)
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do i = 1, n_inact_orb
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list_inact(i) = occ_inact(i)
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enddo
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occ_inact = 0
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call bitstring_to_list(virt_bitmask(1,1), occ_inact(1), itest, N_int)
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ASSERT(itest==n_virt_orb)
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do i = 1, n_virt_orb
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list_virt(i) = occ_inact(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the inactive, active and virtual bitmasks
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END_DOC
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integer :: i,j
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do i = 1, N_int
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reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1))
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reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the inactive and virtual bitmasks
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END_DOC
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integer :: i,j
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do i = 1, N_int
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inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1))
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inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the inactive, active and virtual bitmasks
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END_DOC
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integer :: i,j
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do i = 1, N_int
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core_bitmask(i,1) = iand(ref_bitmask(i,1),reunion_of_bitmask(i,1))
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core_bitmask(i,2) = iand(ref_bitmask(i,2),reunion_of_bitmask(i,2))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, i_bitmask_gen ]
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implicit none
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BEGIN_DOC
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@ -217,3 +367,14 @@ BEGIN_PROVIDER [ integer, i_bitmask_gen ]
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
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implicit none
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BEGIN_DOC
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! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
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END_DOC
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integer :: i
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unpaired_alpha_electrons = 0_bit_kind
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do i = 1, N_int
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unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
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enddo
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END_PROVIDER
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