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https://github.com/LCPQ/quantum_package
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Acceleration
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@ -447,8 +447,8 @@ subroutine $subroutine($params_main)
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!$OMP END PARALLEL
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!$ call omp_destroy_lock(lck)
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allocate( mask(N_int,2,6) )
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! do i_generator=1,N_det_generators
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do i_generator=nmax+1,N_det_generators
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@ -1,3 +1,18 @@
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integer*8 function det_search_key(det,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Return an integer*8 corresponding to a determinant index for searching
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det(Nint,2)
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integer :: i
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det_search_key = iand(det(1,1),det(1,2))
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do i=2,Nint
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det_search_key = ieor(det_search_key,iand(det(i,1),det(i,2)))
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enddo
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end
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logical function is_in_wavefunction(key,Nint,Ndet)
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implicit none
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@ -12,12 +27,15 @@ logical function is_in_wavefunction(key,Nint,Ndet)
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ibegin = 1
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iend = N_det+1
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!DIR$ FORCEINLINE
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det_ref = det_search_key(key,Nint)
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!DIR$ FORCEINLINE
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det_search = det_search_key(psi_det_sorted_bit(1,1,1),Nint)
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istep = ishft(iend-ibegin,-1)
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i=ibegin+istep
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do while (istep > 0)
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!DIR$ FORCEINLINE
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det_search = det_search_key(psi_det_sorted_bit(1,1,i),Nint)
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if ( det_search > det_ref ) then
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iend = i
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@ -30,6 +48,7 @@ logical function is_in_wavefunction(key,Nint,Ndet)
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i = ibegin + istep
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end do
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!DIR$ FORCEINLINE
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do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
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i = i-1
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if (i == 0) then
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@ -41,6 +60,7 @@ logical function is_in_wavefunction(key,Nint,Ndet)
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return
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endif
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!DIR$ FORCEINLINE
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do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
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if ( (key(1,1) /= psi_det_sorted_bit(1,1,i)).or. &
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(key(1,2) /= psi_det_sorted_bit(1,2,i)) ) then
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@ -116,7 +136,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
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N_past = max(1,N_past_in)
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if (Nint == 1) then
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do i=1,N_past-1
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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if (degree_x2 > 4) then
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@ -132,7 +152,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
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else if (Nint==2) then
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do i=1,N_past-1
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i))) + &
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popcnt(xor( key(2,1), keys(2,1,i))) + &
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@ -149,7 +169,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
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else if (Nint==3) then
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do i=1,N_past-1
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i))) + &
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popcnt(xor( key(2,1), keys(2,1,i))) + &
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@ -168,7 +188,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
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else
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do i=1,N_past-1
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do i=N_past-1,1,-1
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degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
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popcnt(xor( key(1,2), keys(1,2,i)))
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!DEC$ LOOP COUNT MIN(3)
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@ -292,21 +292,6 @@ END_PROVIDER
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END_PROVIDER
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integer*8 function det_search_key(det,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Return an integer*8 corresponding to a determinant index for searching
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det(Nint,2)
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integer :: i
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det_search_key = iand(det(1,1),det(1,2))
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do i=2,Nint
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det_search_key = ieor(det_search_key,iand(det(i,1),det(i,2)))
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enddo
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end
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subroutine save_wavefunction
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implicit none
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use bitmasks
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@ -10,6 +10,9 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci.irp.f#L1>`_
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Undocumented
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Needed Modules
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@ -1,4 +1,4 @@
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program cisd
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program full_ci
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implicit none
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integer :: i,k
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@ -25,15 +25,16 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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ASSERT (N_st > 0)
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do i = 1,buffer_size
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if (is_in_wavefunction(buffer(1,1,i),Nint,N_det)) then
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cycle
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endif
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c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
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if (c_ref /= 0) then
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cycle
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endif
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if (is_in_wavefunction(buffer(1,1,i),Nint,N_det)) then
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cycle
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endif
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call pt2_$PERT(buffer(1,1,i), &
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c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st)
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