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https://github.com/LCPQ/quantum_package
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Cleaning
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : ifort
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LAPACK_LIB : -mkl=sequential
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LAPACK_LIB : -mkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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@ -13,22 +13,11 @@ integer function number_of_holes(key_in)
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )
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else if(N_int == 2)then
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integer(bit_kind) :: det_tmp(N_int,2)
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! det_tmp(:,:) = 0_bit_kind
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! det_tmp(1,1) = iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))))!, reunion_of_core_inact_bitmask(1,1)
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! det_tmp(1,2) = reunion_of_core_inact_bitmask(1,1)
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!iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))))!, reunion_of_core_inact_bitmask(1,1)
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! call debug_det(key_in,N_int)
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! call debug_det(inact_bitmask, N_int)
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! call debug_det(core_bitmask, N_int)
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! call debug_det(det_tmp, N_int)
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number_of_holes = number_of_holes &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )
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! print*, number_of_holes
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! pause
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else if(N_int == 3)then
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number_of_holes = number_of_holes &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
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@ -523,7 +512,6 @@ logical function is_a_1p(key_in)
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: number_of_particles, number_of_holes
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is_a_1p = .False.
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print*,number_of_holes(key_in), number_of_particles(key_in)
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if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.1)then
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is_a_1p = .True.
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endif
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@ -244,7 +244,6 @@ end
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END_PROVIDER
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subroutine make_s2_eigenfunction
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return
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implicit none
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integer :: i,j,k
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integer :: smax, s
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