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https://github.com/LCPQ/quantum_package
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Accelerated MRSC2
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@ -652,14 +652,12 @@ END_PROVIDER
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allocate(rho_mrcc_init(N_det_non_ref))
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allocate(x_new(hh_nex))
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allocate(x(hh_nex), AtB(hh_nex))
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x = 0d0
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do s=1,N_states
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AtB(:) = 0.d0
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!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, active_excitation_to_determinants_idx,&
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!$OMP active_excitation_to_determinants_val, x, N_det_ref, hh_nex, N_det_non_ref) &
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!$OMP active_excitation_to_determinants_val, N_det_ref, hh_nex, N_det_non_ref) &
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!$OMP private(at_row, a_col, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
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!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx)
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@ -721,14 +719,14 @@ END_PROVIDER
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factor = 1.d0
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resold = huge(1.d0)
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do k=0,hh_nex*hh_nex
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do k=0,10*hh_nex
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!$OMP PARALLEL default(shared) private(cx, i, a_col, a_coll)
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!$OMP DO
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do i=1,N_det_non_ref
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rho_mrcc(i,s) = rho_mrcc_init(i)
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enddo
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!$OMP END DO NOWAIT
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!$OMP END DO
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!$OMP DO
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do a_coll = 1, n_exc_active
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@ -764,37 +764,85 @@ subroutine apply_excitation(det, exc, res, ok, Nint)
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ok = .false.
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degree = exc(0,1,1) + exc(0,1,2)
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if(.not. (degree > 0 .and. degree <= 2)) then
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! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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! INLINE
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select case(degree)
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case(2)
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if (exc(0,1,1) == 2) then
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h1 = exc(1,1,1)
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h2 = exc(2,1,1)
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p1 = exc(1,2,1)
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p2 = exc(2,2,1)
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s1 = 1
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s2 = 1
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else if (exc(0,1,2) == 2) then
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h1 = exc(1,1,2)
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h2 = exc(2,1,2)
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p1 = exc(1,2,2)
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p2 = exc(2,2,2)
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s1 = 2
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s2 = 2
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else
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h1 = exc(1,1,1)
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h2 = exc(1,1,2)
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p1 = exc(1,2,1)
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p2 = exc(1,2,2)
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s1 = 1
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s2 = 2
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endif
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case(1)
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if (exc(0,1,1) == 1) then
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h1 = exc(1,1,1)
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h2 = 0
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p1 = exc(1,2,1)
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p2 = 0
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s1 = 1
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s2 = 0
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else
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h1 = exc(1,1,2)
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h2 = 0
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p1 = exc(1,2,2)
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p2 = 0
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s1 = 2
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s2 = 0
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endif
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case(0)
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h1 = 0
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p1 = 0
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h2 = 0
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p2 = 0
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s1 = 0
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s2 = 0
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case default
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print *, degree
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print *, "apply ex"
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STOP
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endif
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end select
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! END INLINE
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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res = det
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ii = (h1-1)/bit_kind_size + 1
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pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1) ! mod 64
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if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
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ii = ishft(h1-1,-bit_kind_shift) + 1
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pos = h1-1-ishft(ii-1,bit_kind_shift)
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if(iand(det(ii, s1), ibset(0_bit_kind, pos)) == 0_8) return
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res(ii, s1) = ibclr(res(ii, s1), pos)
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ii = (p1-1)/bit_kind_size + 1
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pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
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ii = ishft(p1-1,-bit_kind_shift) + 1
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pos = p1-1-ishft(ii-1,bit_kind_shift)
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if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
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res(ii, s1) = ibset(res(ii, s1), pos)
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if(degree == 2) then
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ii = (h2-1)/bit_kind_size + 1
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pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
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ii = ishft(h2-1,-bit_kind_shift) + 1
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pos = h2-1-ishft(ii-1,bit_kind_shift)
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if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
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res(ii, s2) = ibclr(res(ii, s2), pos)
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ii = (p2-1)/bit_kind_size + 1
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pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
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ii = ishft(p2-1,-bit_kind_shift) + 1
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pos = p2-1-ishft(ii-1,bit_kind_shift)
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if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
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res(ii, s2) = ibset(res(ii, s2), pos)
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endif
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ok = .true.
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end subroutine
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@ -814,13 +862,13 @@ subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
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if(p1 /= 0) then
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ii = (p1-1)/bit_kind_size + 1
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pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
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pos = mod(p1-1, bit_kind_size)!iand(p1-1,bit_kind_size-1)
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if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
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res(ii, s1) = ibset(res(ii, s1), pos)
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end if
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ii = (p2-1)/bit_kind_size + 1
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pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
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pos = mod(p2-1, bit_kind_size)!iand(p2-1,bit_kind_size-1)
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if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
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res(ii, s2) = ibset(res(ii, s2), pos)
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@ -843,13 +891,13 @@ subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
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if(h1 /= 0) then
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ii = (h1-1)/bit_kind_size + 1
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pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1)
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pos = mod(h1-1, bit_kind_size)!iand(h1-1,bit_kind_size-1)
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if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
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res(ii, s1) = ibclr(res(ii, s1), pos)
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end if
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ii = (h2-1)/bit_kind_size + 1
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pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
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pos = mod(h2-1, bit_kind_size)!iand(h2-1,bit_kind_size-1)
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if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
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res(ii, s2) = ibclr(res(ii, s2), pos)
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@ -870,7 +918,7 @@ subroutine apply_particle(det, s1, p1, res, ok, Nint)
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res = det
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ii = (p1-1)/bit_kind_size + 1
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pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
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pos = mod(p1-1, bit_kind_size)!iand(p1-1,bit_kind_size-1)
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if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
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res(ii, s1) = ibset(res(ii, s1), pos)
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@ -892,7 +940,7 @@ subroutine apply_hole(det, s1, h1, res, ok, Nint)
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res = det
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ii = (h1-1)/bit_kind_size + 1
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pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1)
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pos = mod(h1-1, bit_kind_size)!iand(h1-1,bit_kind_size-1)
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if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
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res(ii, s1) = ibclr(res(ii, s1), pos)
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