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qp2/src/bitmask/bitmasks.irp.f

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Fortran
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use bitmasks
BEGIN_PROVIDER [ integer, N_int ]
implicit none
include 'utils/constants.include.F'
BEGIN_DOC
! Number of 64-bit integers needed to represent determinants as binary strings
END_DOC
N_int = (mo_num-1)/bit_kind_size + 1
call write_int(6,N_int, 'N_int')
if (N_int > N_int_max) then
stop 'N_int > N_int_max'
endif
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END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
implicit none
BEGIN_DOC
! Bitmask to include all possible MOs
END_DOC
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integer :: i,j,k
k=0
do j=1,N_int
full_ijkl_bitmask(j) = 0_bit_kind
do i=0,bit_kind_size-1
k=k+1
full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
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if (k == mo_num) exit
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
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)
full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
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enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
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)
core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1)
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enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ]
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)
virt_bitmask_4(i,2) = virt_bitmask(i,1)
virt_bitmask_4(i,3) = virt_bitmask(i,1)
virt_bitmask_4(i,4) = virt_bitmask(i,1)
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enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Hartree Fock bit mask
END_DOC
integer :: i,j,n
integer :: occ(elec_alpha_num)
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HF_bitmask = 0_bit_kind
do i=1,elec_alpha_num
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occ(i) = i
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enddo
call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
! elec_alpha_num <= elec_beta_num, so occ is already OK.
call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)
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END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
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implicit none
BEGIN_DOC
! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
END_DOC
ref_bitmask = HF_bitmask
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END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6) ]
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implicit none
BEGIN_DOC
! Bitmasks for generator determinants.
! (N_int, alpha/beta, hole/particle, generator).
!
! 3rd index is :
!
! * 1 : hole for single exc
!
! * 2 : particle for single exc
!
! * 3 : hole for 1st exc of double
!
! * 4 : particle for 1st exc of double
!
! * 5 : hole for 2nd exc of double
!
! * 6 : particle for 2nd exc of double
!
END_DOC
logical :: exists
PROVIDE ezfio_filename full_ijkl_bitmask
integer :: ispin, i
do ispin=1,2
do i=1,N_int
generators_bitmask(i,ispin,s_hole ) = reunion_of_inact_act_bitmask(i,ispin)
generators_bitmask(i,ispin,s_part ) = reunion_of_act_virt_bitmask(i,ispin)
generators_bitmask(i,ispin,d_hole1) = reunion_of_inact_act_bitmask(i,ispin)
generators_bitmask(i,ispin,d_part1) = reunion_of_act_virt_bitmask(i,ispin)
generators_bitmask(i,ispin,d_hole2) = reunion_of_inact_act_bitmask(i,ispin)
generators_bitmask(i,ispin,d_part2) = reunion_of_act_virt_bitmask(i,ispin)
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enddo
enddo
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END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Reunion of the core and inactive and virtual bitmasks
END_DOC
integer :: i
do i = 1, N_int
reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
enddo
END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Reunion of the inactive and active bitmasks
END_DOC
integer :: i,j
do i = 1, N_int
reunion_of_inact_act_bitmask(i,1) = ior(inact_bitmask(i,1),act_bitmask(i,1))
reunion_of_inact_act_bitmask(i,2) = ior(inact_bitmask(i,2),act_bitmask(i,2))
enddo
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END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), reunion_of_act_virt_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Reunion of the inactive and active bitmasks
END_DOC
integer :: i,j
do i = 1, N_int
reunion_of_act_virt_bitmask(i,1) = ior(virt_bitmask(i,1),act_bitmask(i,1))
reunion_of_act_virt_bitmask(i,2) = ior(virt_bitmask(i,2),act_bitmask(i,2))
enddo
END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Reunion of the core, inactive and active bitmasks
END_DOC
integer :: i,j
do i = 1, N_int
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Reunion of the inactive, active and virtual bitmasks
END_DOC
integer :: i,j
do i = 1, N_int
reunion_of_bitmask(i,1) = ior(ior(act_bitmask(i,1),inact_bitmask(i,1)),virt_bitmask(i,1))
reunion_of_bitmask(i,2) = ior(ior(act_bitmask(i,2),inact_bitmask(i,2)),virt_bitmask(i,2))
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enddo
END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
&BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)]
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implicit none
BEGIN_DOC
! Reunion of the inactive and virtual bitmasks
END_DOC
integer :: i,j
do i = 1, N_int
inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1))
inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2))
core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1))
core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
enddo
END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
implicit none
BEGIN_DOC
! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
END_DOC
integer :: i
unpaired_alpha_electrons = 0_bit_kind
do i = 1, N_int
unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
enddo
END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
implicit none
integer :: i,j
do i = 1, N_int
closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),act_bitmask(i,1))
closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),act_bitmask(i,2))
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enddo
END_PROVIDER