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https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 02:23:51 +01:00
506 lines
15 KiB
Fortran
506 lines
15 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, N_int ]
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implicit none
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include 'utils/constants.include.F'
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BEGIN_DOC
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! Number of 64-bit integers needed to represent determinants as binary strings
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END_DOC
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N_int = (mo_num-1)/bit_kind_size + 1
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call write_int(6,N_int, 'N_int')
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if (N_int > N_int_max) then
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stop 'N_int > N_int_max'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
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implicit none
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BEGIN_DOC
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! Bitmask to include all possible MOs
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END_DOC
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integer :: i,j,k
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k=0
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do j=1,N_int
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full_ijkl_bitmask(j) = 0_bit_kind
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do i=0,bit_kind_size-1
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k=k+1
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if (mo_class(k) /= 'Deleted') then
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full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
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endif
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if (k == mo_num) exit
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
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implicit none
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integer :: i
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do i=1,N_int
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full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
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full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
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implicit none
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integer :: i
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do i=1,N_int
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core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1)
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core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ]
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implicit none
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integer :: i
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do i=1,N_int
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virt_bitmask_4(i,1) = virt_bitmask(i,1)
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virt_bitmask_4(i,2) = virt_bitmask(i,1)
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virt_bitmask_4(i,3) = virt_bitmask(i,1)
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virt_bitmask_4(i,4) = virt_bitmask(i,1)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Hartree Fock bit mask
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END_DOC
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integer :: i,j,n
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integer :: occ(elec_alpha_num)
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HF_bitmask = 0_bit_kind
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if (is_complex) then
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integer :: kpt,korb
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kpt=1
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korb=1
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do i=1,elec_alpha_num
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occ(i) = korb + (kpt-1) * mo_num_per_kpt
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kpt += 1
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if (kpt > kpt_num) then
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kpt = 1
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korb += 1
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endif
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enddo
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else
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do i=1,elec_alpha_num
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occ(i) = i
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enddo
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endif
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call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
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! elec_alpha_num <= elec_beta_num, so occ is already OK.
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call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
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END_DOC
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ref_bitmask = HF_bitmask
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6) ]
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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 full_ijkl_bitmask
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integer :: ispin, i
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do ispin=1,2
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do i=1,N_int
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generators_bitmask(i,ispin,s_hole ) = reunion_of_inact_act_bitmask(i,ispin)
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generators_bitmask(i,ispin,s_part ) = reunion_of_act_virt_bitmask(i,ispin)
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generators_bitmask(i,ispin,d_hole1) = reunion_of_inact_act_bitmask(i,ispin)
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generators_bitmask(i,ispin,d_part1) = reunion_of_act_virt_bitmask(i,ispin)
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generators_bitmask(i,ispin,d_hole2) = reunion_of_inact_act_bitmask(i,ispin)
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generators_bitmask(i,ispin,d_part2) = reunion_of_act_virt_bitmask(i,ispin)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the core and inactive and virtual bitmasks
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END_DOC
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integer :: i
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do i = 1, N_int
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reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
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reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_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 active 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_inact_act_bitmask(i,1) = ior(inact_bitmask(i,1),act_bitmask(i,1))
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reunion_of_inact_act_bitmask(i,2) = ior(inact_bitmask(i,2),act_bitmask(i,2))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_act_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 active 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_act_virt_bitmask(i,1) = ior(virt_bitmask(i,1),act_bitmask(i,1))
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reunion_of_act_virt_bitmask(i,2) = ior(virt_bitmask(i,2),act_bitmask(i,2))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
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implicit none
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BEGIN_DOC
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! Reunion of the core, inactive and active 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_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
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reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
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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(act_bitmask(i,1),inact_bitmask(i,1)),virt_bitmask(i,1))
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reunion_of_bitmask(i,2) = ior(ior(act_bitmask(i,2),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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&BEGIN_PROVIDER [ integer(bit_kind), core_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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core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1))
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core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
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enddo
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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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BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
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implicit none
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integer :: i,j
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do i = 1, N_int
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closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),act_bitmask(i,1))
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closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),act_bitmask(i,2))
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enddo
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END_PROVIDER
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!============================================!
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! !
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! kpts !
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! !
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!============================================!
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!BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
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! implicit none
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! BEGIN_DOC
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! ! Bitmask to include all possible MOs
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! END_DOC
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!
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! integer :: i,j,k
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! k=0
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! do j=1,N_int
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! full_ijkl_bitmask(j) = 0_bit_kind
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! do i=0,bit_kind_size-1
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! k=k+1
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! if (mo_class(k) /= 'Deleted') then
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! full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
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! endif
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! if (k == mo_num) exit
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! enddo
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! enddo
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!END_PROVIDER
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!
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!BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
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! implicit none
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! integer :: i
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! do i=1,N_int
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! full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
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! full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
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! full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
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! full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
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! enddo
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!END_PROVIDER
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!
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!BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
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! implicit none
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! integer :: i
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! do i=1,N_int
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! core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1)
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! core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1)
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! core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1)
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! core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1)
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! enddo
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!END_PROVIDER
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!
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!BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ]
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! implicit none
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! integer :: i
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! do i=1,N_int
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! virt_bitmask_4(i,1) = virt_bitmask(i,1)
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! virt_bitmask_4(i,2) = virt_bitmask(i,1)
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! virt_bitmask_4(i,3) = virt_bitmask(i,1)
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! virt_bitmask_4(i,4) = virt_bitmask(i,1)
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! enddo
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!END_PROVIDER
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!
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!
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!
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!
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BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask_kpts, (N_int,2,kpt_num)]
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implicit none
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BEGIN_DOC
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! Hartree Fock bit mask
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END_DOC
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integer :: i,k
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hf_bitmask_kpts = 0_bit_kind
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do k=1,kpt_num
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do i=1,N_int
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hf_bitmask_kpts(i,1,k) = iand(hf_bitmask(i,1),kpts_bitmask(i,k))
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hf_bitmask_kpts(i,2,k) = iand(hf_bitmask(i,2),kpts_bitmask(i,k))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask_kpts, (N_int,2,kpt_num)]
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implicit none
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BEGIN_DOC
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! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
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END_DOC
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ref_bitmask_kpts = HF_bitmask_kpts
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END_PROVIDER
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!BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6) ]
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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 full_ijkl_bitmask
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!
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! integer :: ispin, i
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! do ispin=1,2
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! do i=1,N_int
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! generators_bitmask(i,ispin,s_hole ) = reunion_of_inact_act_bitmask(i,ispin)
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! generators_bitmask(i,ispin,s_part ) = reunion_of_act_virt_bitmask(i,ispin)
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! generators_bitmask(i,ispin,d_hole1) = reunion_of_inact_act_bitmask(i,ispin)
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! generators_bitmask(i,ispin,d_part1) = reunion_of_act_virt_bitmask(i,ispin)
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! generators_bitmask(i,ispin,d_hole2) = reunion_of_inact_act_bitmask(i,ispin)
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! generators_bitmask(i,ispin,d_part2) = reunion_of_act_virt_bitmask(i,ispin)
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! enddo
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! enddo
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!
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!END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask_kpts, (N_int,2,kpt_num)]
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implicit none
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BEGIN_DOC
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! Reunion of the core and inactive and virtual bitmasks
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END_DOC
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integer :: i,k
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do k=1,kpt_num
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do i = 1, N_int
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reunion_of_core_inact_bitmask_kpts(i,1,k) = ior(core_bitmask_kpts(i,1,k),inact_bitmask_kpts(i,1,k))
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reunion_of_core_inact_bitmask_kpts(i,2,k) = ior(core_bitmask_kpts(i,2,k),inact_bitmask_kpts(i,2,k))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_bitmask_kpts, (N_int,2,kpt_num)]
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implicit none
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BEGIN_DOC
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! Reunion of the inactive and active bitmasks
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END_DOC
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integer :: i,k
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do k=1,kpt_num
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do i = 1, N_int
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reunion_of_inact_act_bitmask_kpts(i,1,k) = ior(inact_bitmask_kpts(i,1,k),act_bitmask_kpts(i,1,k))
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reunion_of_inact_act_bitmask_kpts(i,2,k) = ior(inact_bitmask_kpts(i,2,k),act_bitmask_kpts(i,2,k))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_act_virt_bitmask_kpts, (N_int,2,kpt_num)]
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implicit none
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BEGIN_DOC
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! Reunion of the inactive and active bitmasks
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END_DOC
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integer :: i,k
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do k=1,kpt_num
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do i = 1, N_int
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reunion_of_act_virt_bitmask_kpts(i,1,k) = ior(virt_bitmask_kpts(i,1,k),act_bitmask_kpts(i,1,k))
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reunion_of_act_virt_bitmask_kpts(i,2,k) = ior(virt_bitmask_kpts(i,2,k),act_bitmask_kpts(i,2,k))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask_kpts, (N_int,2,kpt_num)]
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implicit none
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BEGIN_DOC
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! Reunion of the core, inactive and active bitmasks
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END_DOC
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integer :: i,k
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do k=1,kpt_num
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do i = 1, N_int
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reunion_of_core_inact_act_bitmask_kpts(i,1,k) = ior(reunion_of_core_inact_bitmask_kpts(i,1,k),act_bitmask_kpts(i,1,k))
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reunion_of_core_inact_act_bitmask_kpts(i,2,k) = ior(reunion_of_core_inact_bitmask_kpts(i,2,k),act_bitmask_kpts(i,2,k))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask_kpts, (N_int,2,kpt_num)]
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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,k
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do k=1,kpt_num
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do i = 1, N_int
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reunion_of_bitmask_kpts(i,1,k) = ior(ior(act_bitmask_kpts(i,1,k),inact_bitmask_kpts(i,1,k)),virt_bitmask_kpts(i,1,k))
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reunion_of_bitmask_kpts(i,2,k) = ior(ior(act_bitmask_kpts(i,2,k),inact_bitmask_kpts(i,2,k)),virt_bitmask_kpts(i,2,k))
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|
enddo
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|
enddo
|
|
END_PROVIDER
|
|
|
|
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|
BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask_kpts, (N_int,2,kpt_num)]
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|
&BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask_kpts, (N_int,2,kpt_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Reunion of the inactive and virtual bitmasks
|
|
END_DOC
|
|
integer :: i,k
|
|
do k=1,kpt_num
|
|
do i = 1, N_int
|
|
inact_virt_bitmask_kpts(i,1,k) = ior(inact_bitmask_kpts(i,1,k),virt_bitmask_kpts(i,1,k))
|
|
inact_virt_bitmask_kpts(i,2,k) = ior(inact_bitmask_kpts(i,2,k),virt_bitmask_kpts(i,2,k))
|
|
core_inact_virt_bitmask_kpts(i,1,k) = ior(core_bitmask_kpts(i,1,k),inact_virt_bitmask_kpts(i,1,k))
|
|
core_inact_virt_bitmask_kpts(i,2,k) = ior(core_bitmask_kpts(i,2,k),inact_virt_bitmask_kpts(i,2,k))
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons_kpts, (N_int,kpt_num)]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
|
|
END_DOC
|
|
integer :: i,k
|
|
unpaired_alpha_electrons_kpts = 0_bit_kind
|
|
do k = 1, kpt_num
|
|
do i = 1, N_int
|
|
unpaired_alpha_electrons_kpts(i,k) = xor(HF_bitmask_kpts(i,1,k),HF_bitmask_kpts(i,2,k))
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask_kpts, (N_int,2,kpt_num)]
|
|
implicit none
|
|
integer :: i,k
|
|
|
|
closed_shell_ref_bitmask_kpts = 0_bit_kind
|
|
do k=1,kpt_num
|
|
do i = 1, N_int
|
|
closed_shell_ref_bitmask_kpts(i,1,k) = ior(ref_bitmask_kpts(i,1,k),act_bitmask_kpts(i,1,k))
|
|
closed_shell_ref_bitmask_kpts(i,2,k) = ior(ref_bitmask_kpts(i,2,k),act_bitmask_kpts(i,2,k))
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|