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Guarded shiftl with IRP_IF
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@ -69,22 +69,19 @@ subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
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integer(key_kind), intent(in) :: i1
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integer(key_kind), intent(in) :: i1
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integer(key_kind) :: i2,i3
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integer(key_kind) :: i2,i3
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i = 0
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i = 0
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i2 = ceiling(0.5d0*(dsqrt(dble(shiftl(i1,3)+1))-1.d0))
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l(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i2,3)+1))-1.d0))
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IRP_IF WITHOUT_SHIFTRL
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IRP_IF WITHOUT_SHIFTRL
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i2 = ceiling(0.5d0*(dsqrt(dble(ishft(i1,3)+1))-1.d0))
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l(1) = ceiling(0.5d0*(dsqrt(dble(ishft(i2,3)+1))-1.d0))
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i3 = i1 - ishft(i2*i2-i2,-1)
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i3 = i1 - ishft(i2*i2-i2,-1)
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IRP_ELSE
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k(1) = ceiling(0.5d0*(dsqrt(dble(ishft(i3,3)+1))-1.d0))
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i3 = i1 - shiftr(i2*i2-i2,1)
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IRP_ENDIF
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k(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i3,3)+1))-1.d0))
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IRP_IF WITHOUT_SHIFTRL
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j(1) = int(i2 - ishft(l(1)*l(1)-l(1),-1),4)
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j(1) = int(i2 - ishft(l(1)*l(1)-l(1),-1),4)
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IRP_ELSE
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j(1) = int(i2 - shiftr(l(1)*l(1)-l(1),1),4)
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IRP_ENDIF
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IRP_IF WITHOUT_SHIFTRL
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i(1) = int(i3 - ishft(k(1)*k(1)-k(1),-1),4)
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i(1) = int(i3 - ishft(k(1)*k(1)-k(1),-1),4)
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IRP_ELSE
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IRP_ELSE
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i2 = ceiling(0.5d0*(dsqrt(dble(shiftl(i1,3)+1))-1.d0))
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l(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i2,3)+1))-1.d0))
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i3 = i1 - shiftr(i2*i2-i2,1)
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k(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i3,3)+1))-1.d0))
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j(1) = int(i2 - shiftr(l(1)*l(1)-l(1),1),4)
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i(1) = int(i3 - shiftr(k(1)*k(1)-k(1),1),4)
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i(1) = int(i3 - shiftr(k(1)*k(1)-k(1),1),4)
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IRP_ENDIF
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IRP_ENDIF
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@ -166,7 +163,7 @@ subroutine ao_idx2_sq(i,j,ij)
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ij=i*i
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ij=i*i
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endif
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endif
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end
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end
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subroutine idx2_tri_int(i,j,ij)
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subroutine idx2_tri_int(i,j,ij)
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implicit none
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implicit none
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integer, intent(in) :: i,j
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integer, intent(in) :: i,j
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@ -176,7 +173,7 @@ subroutine idx2_tri_int(i,j,ij)
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q = min(i,j)
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q = min(i,j)
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ij = q+ishft(p*p-p,-1)
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ij = q+ishft(p*p-p,-1)
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end
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end
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subroutine ao_idx2_tri_key(i,j,ij)
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subroutine ao_idx2_tri_key(i,j,ij)
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use map_module
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use map_module
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implicit none
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implicit none
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@ -187,8 +184,8 @@ subroutine ao_idx2_tri_key(i,j,ij)
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q = min(i,j)
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q = min(i,j)
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ij = q+ishft(p*p-p,-1)
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ij = q+ishft(p*p-p,-1)
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end
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end
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subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
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subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
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use map_module
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use map_module
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implicit none
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implicit none
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integer, intent(in) :: i,j,k,l
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integer, intent(in) :: i,j,k,l
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@ -200,7 +197,7 @@ subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
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call ao_idx2_tri_key(ik,jl,i1)
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call ao_idx2_tri_key(ik,jl,i1)
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end
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end
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subroutine ao_idx2_sq_rev(i,k,ik)
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subroutine ao_idx2_sq_rev(i,k,ik)
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BEGIN_DOC
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BEGIN_DOC
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! reverse square compound index
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! reverse square compound index
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END_DOC
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END_DOC
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@ -334,9 +331,15 @@ BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ]
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!DIR$ FORCEINLINE
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!DIR$ FORCEINLINE
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call map_get(ao_integrals_map,idx,integral)
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call map_get(ao_integrals_map,idx,integral)
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ii = l-ao_integrals_cache_min
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ii = l-ao_integrals_cache_min
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IRP_IF WITHOUT_SHIFTRL
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ii = ior( ishft(ii,6), k-ao_integrals_cache_min)
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ii = ior( ishft(ii,6), j-ao_integrals_cache_min)
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ii = ior( ishft(ii,6), i-ao_integrals_cache_min)
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IRP_ELSE
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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IRP_ENDIF
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ao_integrals_cache(ii) = integral
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ao_integrals_cache(ii) = integral
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enddo
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enddo
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enddo
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enddo
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@ -374,9 +377,15 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
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call map_get(map,idx,tmp)
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call map_get(map,idx,tmp)
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else
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else
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ii = l-ao_integrals_cache_min
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ii = l-ao_integrals_cache_min
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IRP_IF WITHOUT_SHIFTRL
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ii = ior( ishft(ii,6), k-ao_integrals_cache_min)
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ii = ior( ishft(ii,6), j-ao_integrals_cache_min)
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ii = ior( ishft(ii,6), i-ao_integrals_cache_min)
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IRP_ELSE
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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IRP_ENDIF
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tmp = ao_integrals_cache(ii)
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tmp = ao_integrals_cache(ii)
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endif
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endif
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endif
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endif
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@ -420,11 +429,17 @@ BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ]
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tmp_im = 0.d0
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tmp_im = 0.d0
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integral = dcmplx(tmp_re,tmp_im)
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integral = dcmplx(tmp_re,tmp_im)
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endif
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endif
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ii = l-ao_integrals_cache_min
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ii = l-ao_integrals_cache_min
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IRP_IF WITHOUT_SHIFTRL
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ii = ior( ishft(ii,6), k-ao_integrals_cache_min)
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ii = ior( ishft(ii,6), j-ao_integrals_cache_min)
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ii = ior( ishft(ii,6), i-ao_integrals_cache_min)
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IRP_ELSE
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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IRP_ENDIF
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ao_integrals_cache_periodic(ii) = integral
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ao_integrals_cache_periodic(ii) = integral
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enddo
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enddo
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enddo
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enddo
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@ -480,9 +495,15 @@ complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result)
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endif
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endif
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else
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else
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ii = l-ao_integrals_cache_min
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ii = l-ao_integrals_cache_min
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IRP_IF WITHOUT_SHIFTRL
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ii = ior( ishft(ii,6), k-ao_integrals_cache_min)
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ii = ior( ishft(ii,6), j-ao_integrals_cache_min)
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ii = ior( ishft(ii,6), i-ao_integrals_cache_min)
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IRP_ELSE
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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IRP_ENDIF
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tmp = ao_integrals_cache_periodic(ii)
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tmp = ao_integrals_cache_periodic(ii)
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endif
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endif
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result = tmp
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result = tmp
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@ -495,7 +516,7 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
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BEGIN_DOC
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BEGIN_DOC
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! Gets multiple AO bi-electronic integral from the AO map .
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! Gets multiple AO bi-electronic integral from the AO map .
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! All i are retrieved for j,k,l fixed.
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! All i are retrieved for j,k,l fixed.
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! physicist convention : <ij|kl>
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! physicist convention : <ij|kl>
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END_DOC
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END_DOC
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implicit none
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implicit none
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integer, intent(in) :: j,k,l, sze
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integer, intent(in) :: j,k,l, sze
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@ -524,7 +545,7 @@ subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
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BEGIN_DOC
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BEGIN_DOC
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! Gets multiple AO bi-electronic integral from the AO map .
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! Gets multiple AO bi-electronic integral from the AO map .
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! All i are retrieved for j,k,l fixed.
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! All i are retrieved for j,k,l fixed.
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! physicist convention : <ij|kl>
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! physicist convention : <ij|kl>
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END_DOC
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END_DOC
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implicit none
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implicit none
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integer, intent(in) :: j,k,l, sze
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integer, intent(in) :: j,k,l, sze
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@ -624,7 +624,11 @@ double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,
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p = alpha + beta
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p = alpha + beta
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q = delta + gama
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q = delta + gama
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ASSERT (p+q >= 0.d0)
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ASSERT (p+q >= 0.d0)
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IRP_IF WITHOUT_SHIFTRL
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n_pt = ishft( nx+ny+nz,1 )
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IRP_ELSE
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n_pt = shiftl( nx+ny+nz,1 )
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n_pt = shiftl( nx+ny+nz,1 )
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IRP_ENDIF
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coeff = pi_5_2 / (p * q * dsqrt(p+q))
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coeff = pi_5_2 / (p * q * dsqrt(p+q))
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if (n_pt == 0) then
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if (n_pt == 0) then
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@ -784,7 +788,11 @@ integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
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! $I_x(a_x,b_x,c_x,d_x) \, I_y(a_y,b_y,c_y,d_y) \, I_z(a_z,b_z,c_z,d_z)$
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! $I_x(a_x,b_x,c_x,d_x) \, I_y(a_y,b_y,c_y,d_y) \, I_z(a_z,b_z,c_z,d_z)$
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END_DOC
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END_DOC
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integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z
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integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z
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IRP_IF WITHOUT_SHIFTRL
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n_pt_sup = ishft( a_x+b_x+c_x+d_x + a_y+b_y+c_y+d_y + a_z+b_z+c_z+d_z,1 )
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IRP_ELSE
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n_pt_sup = shiftl( a_x+b_x+c_x+d_x + a_y+b_y+c_y+d_y + a_z+b_z+c_z+d_z,1 )
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n_pt_sup = shiftl( a_x+b_x+c_x+d_x + a_y+b_y+c_y+d_y + a_z+b_z+c_z+d_z,1 )
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IRP_ENDIF
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end
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end
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@ -339,10 +339,11 @@ logical function is_i_in_virtual(i)
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key= 0_bit_kind
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key= 0_bit_kind
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IRP_IF WITHOUT_SHIFTRL
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IRP_IF WITHOUT_SHIFTRL
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k = ishft(i-1,-bit_kind_shift)+1
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k = ishft(i-1,-bit_kind_shift)+1
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j = i-ishft(k-1,bit_kind_shift)-1
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IRP_ELSE
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IRP_ELSE
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k = shiftr(i-1,bit_kind_shift)+1
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k = shiftr(i-1,bit_kind_shift)+1
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IRP_ENDIF
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j = i-shiftl(k-1,bit_kind_shift)-1
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j = i-shiftl(k-1,bit_kind_shift)-1
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IRP_ENDIF
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key(k) = ibset(key(k),j)
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key(k) = ibset(key(k),j)
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accu = 0
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accu = 0
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do k = 1, N_int
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do k = 1, N_int
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@ -87,10 +87,11 @@ subroutine list_to_bitstring( string, list, n_elements, Nint)
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do i=1,n_elements
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do i=1,n_elements
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IRP_IF WITHOUT_SHIFTRL
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IRP_IF WITHOUT_SHIFTRL
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iint = ishft(list(i)-1,-bit_kind_shift) + 1
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iint = ishft(list(i)-1,-bit_kind_shift) + 1
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ipos = list(i)-ishft((iint-1),bit_kind_shift)-1
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IRP_ELSE
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IRP_ELSE
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iint = shiftr(list(i)-1,bit_kind_shift) + 1
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iint = shiftr(list(i)-1,bit_kind_shift) + 1
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IRP_ENDIF
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ipos = list(i)-shiftl((iint-1),bit_kind_shift)-1
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ipos = list(i)-shiftl((iint-1),bit_kind_shift)-1
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IRP_ENDIF
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string(iint) = ibset( string(iint), ipos )
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string(iint) = ibset( string(iint), ipos )
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enddo
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enddo
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@ -123,7 +124,11 @@ subroutine bitstring_to_str( output, string, Nint )
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output(ibuf:ibuf) = '-'
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output(ibuf:ibuf) = '-'
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endif
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endif
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ibuf = ibuf+1
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ibuf = ibuf+1
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IRP_IF WITHOUT_SHIFTRL
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itemp = ishft(itemp,1)
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IRP_ELSE
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itemp = shiftl(itemp,1)
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itemp = shiftl(itemp,1)
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IRP_ENDIF
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enddo
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enddo
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enddo
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enddo
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output(ibuf:ibuf) = '|'
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output(ibuf:ibuf) = '|'
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@ -157,7 +162,11 @@ subroutine configuration_to_str( output, string, Nint )
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output(ibuf:ibuf) = '0'
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output(ibuf:ibuf) = '0'
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endif
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endif
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ibuf = ibuf+1
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ibuf = ibuf+1
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IRP_IF WITHOUT_SHIFTRL
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itemp = ishft(itemp,1)
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IRP_ELSE
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itemp = shiftl(itemp,1)
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itemp = shiftl(itemp,1)
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IRP_ENDIF
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enddo
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enddo
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enddo
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enddo
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output(ibuf:ibuf) = '|'
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output(ibuf:ibuf) = '|'
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@ -12,10 +12,11 @@ logical function is_the_hole_in_det(key_in,ispin,i_hole)
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enddo
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enddo
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IRP_IF WITHOUT_SHIFTRL
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IRP_IF WITHOUT_SHIFTRL
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k = ishft(i_hole-1,-bit_kind_shift)+1
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k = ishft(i_hole-1,-bit_kind_shift)+1
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j = i_hole-ishft(k-1,bit_kind_shift)-1
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IRP_ELSE
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IRP_ELSE
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k = shiftr(i_hole-1,bit_kind_shift)+1
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k = shiftr(i_hole-1,bit_kind_shift)+1
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IRP_ENDIF
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j = i_hole-shiftl(k-1,bit_kind_shift)-1
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j = i_hole-shiftl(k-1,bit_kind_shift)-1
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IRP_ENDIF
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itest(k) = ibset(itest(k),j)
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itest(k) = ibset(itest(k),j)
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j = 0
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j = 0
|
||||||
do i = 1, N_int
|
do i = 1, N_int
|
||||||
@ -44,10 +45,11 @@ logical function is_the_particl_in_det(key_in,ispin,i_particl)
|
|||||||
enddo
|
enddo
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_particl-1,-bit_kind_shift)+1
|
k = ishft(i_particl-1,-bit_kind_shift)+1
|
||||||
|
j = i_particl-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_particl-1,bit_kind_shift)+1
|
k = shiftr(i_particl-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_particl-shiftl(k-1,bit_kind_shift)-1
|
j = i_particl-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
itest(k) = ibset(itest(k),j)
|
itest(k) = ibset(itest(k),j)
|
||||||
j = 0
|
j = 0
|
||||||
do i = 1, N_int
|
do i = 1, N_int
|
||||||
|
@ -23,10 +23,11 @@ subroutine modify_bitmasks_for_hole(i_hole)
|
|||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_hole-1,-bit_kind_shift)+1
|
k = ishft(i_hole-1,-bit_kind_shift)+1
|
||||||
|
j = i_hole-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_hole-1,bit_kind_shift)+1
|
k = shiftr(i_hole-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
do l = 1, 3
|
do l = 1, 3
|
||||||
i = index_holes_bitmask(l)
|
i = index_holes_bitmask(l)
|
||||||
do ispin=1,2
|
do ispin=1,2
|
||||||
@ -48,10 +49,11 @@ subroutine modify_bitmasks_for_hole_in_out(i_hole)
|
|||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_hole-1,-bit_kind_shift)+1
|
k = ishft(i_hole-1,-bit_kind_shift)+1
|
||||||
|
j = i_hole-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_hole-1,bit_kind_shift)+1
|
k = shiftr(i_hole-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
do l = 1, 3
|
do l = 1, 3
|
||||||
i = index_holes_bitmask(l)
|
i = index_holes_bitmask(l)
|
||||||
do ispin=1,2
|
do ispin=1,2
|
||||||
@ -83,10 +85,11 @@ subroutine modify_bitmasks_for_particl(i_part)
|
|||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_part-1,-bit_kind_shift)+1
|
k = ishft(i_part-1,-bit_kind_shift)+1
|
||||||
|
j = i_part-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_part-1,bit_kind_shift)+1
|
k = shiftr(i_part-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_part-shiftl(k-1,bit_kind_shift)-1
|
j = i_part-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
do l = 1, 3
|
do l = 1, 3
|
||||||
i = index_particl_bitmask(l)
|
i = index_particl_bitmask(l)
|
||||||
do ispin=1,2
|
do ispin=1,2
|
||||||
|
@ -12,6 +12,20 @@ subroutine get_mask_phase(det1, pm, Nint)
|
|||||||
tmp1 = 0_8
|
tmp1 = 0_8
|
||||||
tmp2 = 0_8
|
tmp2 = 0_8
|
||||||
do i=1,Nint
|
do i=1,Nint
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
pm(i,1) = ieor(pm(i,1), ishft(pm(i,1), 1))
|
||||||
|
pm(i,2) = ieor(pm(i,2), ishft(pm(i,2), 1))
|
||||||
|
pm(i,1) = ieor(pm(i,1), ishft(pm(i,1), 2))
|
||||||
|
pm(i,2) = ieor(pm(i,2), ishft(pm(i,2), 2))
|
||||||
|
pm(i,1) = ieor(pm(i,1), ishft(pm(i,1), 4))
|
||||||
|
pm(i,2) = ieor(pm(i,2), ishft(pm(i,2), 4))
|
||||||
|
pm(i,1) = ieor(pm(i,1), ishft(pm(i,1), 8))
|
||||||
|
pm(i,2) = ieor(pm(i,2), ishft(pm(i,2), 8))
|
||||||
|
pm(i,1) = ieor(pm(i,1), ishft(pm(i,1), 16))
|
||||||
|
pm(i,2) = ieor(pm(i,2), ishft(pm(i,2), 16))
|
||||||
|
pm(i,1) = ieor(pm(i,1), ishft(pm(i,1), 32))
|
||||||
|
pm(i,2) = ieor(pm(i,2), ishft(pm(i,2), 32))
|
||||||
|
IRP_ELSE
|
||||||
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 1))
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 1))
|
||||||
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 1))
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 1))
|
||||||
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
|
||||||
@ -24,6 +38,7 @@ subroutine get_mask_phase(det1, pm, Nint)
|
|||||||
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
|
||||||
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
|
||||||
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
|
||||||
|
IRP_ENDIF
|
||||||
pm(i,1) = ieor(pm(i,1), tmp1)
|
pm(i,1) = ieor(pm(i,1), tmp1)
|
||||||
pm(i,2) = ieor(pm(i,2), tmp2)
|
pm(i,2) = ieor(pm(i,2), tmp2)
|
||||||
if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
|
if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
|
||||||
|
@ -107,7 +107,11 @@ IRP_ENDIF
|
|||||||
n_alpha_in_single = n_alpha_in_single - popcnt( o(i,2) )
|
n_alpha_in_single = n_alpha_in_single - popcnt( o(i,2) )
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
v = ishft(1,n_alpha_in_single) - 1
|
||||||
|
IRP_ELSE
|
||||||
v = shiftl(1,n_alpha_in_single) - 1
|
v = shiftl(1,n_alpha_in_single) - 1
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
! Initialize first determinant
|
! Initialize first determinant
|
||||||
d(:,1,1) = o(:,2)
|
d(:,1,1) = o(:,2)
|
||||||
@ -123,7 +127,11 @@ IRP_ENDIF
|
|||||||
|
|
||||||
sze = int(binom_int(n,n_alpha_in_single),4)
|
sze = int(binom_int(n,n_alpha_in_single),4)
|
||||||
|
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
if ( (ishft(n_alpha_in_single,1) == n).and.n>0 ) then
|
||||||
|
IRP_ELSE
|
||||||
if ( (shiftl(n_alpha_in_single,1) == n).and.n>0 ) then
|
if ( (shiftl(n_alpha_in_single,1) == n).and.n>0 ) then
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
! Time reversal symmetry
|
! Time reversal symmetry
|
||||||
d(:,1,2) = d(:,2,1)
|
d(:,1,2) = d(:,2,1)
|
||||||
@ -265,7 +273,11 @@ IRP_ENDIF
|
|||||||
n_alpha_in_single = n_alpha_in_single - popcnt( o(i,2) )
|
n_alpha_in_single = n_alpha_in_single - popcnt( o(i,2) )
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
v = ishft(1,n_alpha_in_single) - 1
|
||||||
|
IRP_ELSE
|
||||||
v = shiftl(1,n_alpha_in_single) - 1
|
v = shiftl(1,n_alpha_in_single) - 1
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
! Initialize first determinant
|
! Initialize first determinant
|
||||||
d(:,1,1) = o(:,2)
|
d(:,1,1) = o(:,2)
|
||||||
@ -281,7 +293,11 @@ IRP_ENDIF
|
|||||||
|
|
||||||
sze = int(binom_int(n,n_alpha_in_single),4)
|
sze = int(binom_int(n,n_alpha_in_single),4)
|
||||||
|
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
if ( (ishft(n_alpha_in_single,1) == n).and.n>0 ) then
|
||||||
|
IRP_ELSE
|
||||||
if ( (shiftl(n_alpha_in_single,1) == n).and.n>0 ) then
|
if ( (shiftl(n_alpha_in_single,1) == n).and.n>0 ) then
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
! Time reversal symmetry
|
! Time reversal symmetry
|
||||||
d(:,1,sze) = d(:,2,1)
|
d(:,1,sze) = d(:,2,1)
|
||||||
|
@ -28,7 +28,11 @@ IRP_ENDIF
|
|||||||
n_open_shells = n_open_shells + popcnt(cfg(i,1))
|
n_open_shells = n_open_shells + popcnt(cfg(i,1))
|
||||||
enddo
|
enddo
|
||||||
mask = n_open_shells
|
mask = n_open_shells
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
mask = ishft(mask,56)
|
||||||
|
IRP_ELSE
|
||||||
mask = shiftl(mask,56)
|
mask = shiftl(mask,56)
|
||||||
|
IRP_ENDIF
|
||||||
configuration_search_key = ior (mask,configuration_search_key)
|
configuration_search_key = ior (mask,configuration_search_key)
|
||||||
|
|
||||||
end
|
end
|
||||||
|
@ -21,10 +21,11 @@ subroutine do_single_excitation_cfg(key_in,key_out,i_hole,i_particle,ok)
|
|||||||
! hole
|
! hole
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_hole-1,-bit_kind_shift)+1
|
k = ishft(i_hole-1,-bit_kind_shift)+1
|
||||||
|
j = i_hole-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_hole-1,bit_kind_shift)+1
|
k = shiftr(i_hole-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
mask = ibset(0_bit_kind,j)
|
mask = ibset(0_bit_kind,j)
|
||||||
|
|
||||||
! Check if the position j is singly occupied
|
! Check if the position j is singly occupied
|
||||||
@ -52,10 +53,11 @@ IRP_ENDIF
|
|||||||
! particle
|
! particle
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_particle-1,-bit_kind_shift)+1
|
k = ishft(i_particle-1,-bit_kind_shift)+1
|
||||||
|
j = i_particle-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_particle-1,bit_kind_shift)+1
|
k = shiftr(i_particle-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
mask = ibset(0_bit_kind,j)
|
mask = ibset(0_bit_kind,j)
|
||||||
|
|
||||||
! Check if the position j is singly occupied
|
! Check if the position j is singly occupied
|
||||||
@ -119,10 +121,11 @@ subroutine do_single_excitation_cfg_with_type(key_in,key_out,i_hole,i_particle,e
|
|||||||
! hole
|
! hole
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_hole-1,-bit_kind_shift)+1
|
k = ishft(i_hole-1,-bit_kind_shift)+1
|
||||||
|
j = i_hole-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_hole-1,bit_kind_shift)+1
|
k = shiftr(i_hole-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
mask = ibset(0_bit_kind,j)
|
mask = ibset(0_bit_kind,j)
|
||||||
|
|
||||||
! Check if the position j is singly occupied
|
! Check if the position j is singly occupied
|
||||||
@ -152,10 +155,11 @@ IRP_ENDIF
|
|||||||
! particle
|
! particle
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_particle-1,-bit_kind_shift)+1
|
k = ishft(i_particle-1,-bit_kind_shift)+1
|
||||||
|
j = i_particle-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_particle-1,bit_kind_shift)+1
|
k = shiftr(i_particle-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
mask = ibset(0_bit_kind,j)
|
mask = ibset(0_bit_kind,j)
|
||||||
|
|
||||||
! Check if the position j is singly occupied
|
! Check if the position j is singly occupied
|
||||||
|
@ -106,7 +106,11 @@ IRP_ENDIF
|
|||||||
detb(k) = ibclr(detb(k),ipos)
|
detb(k) = ibclr(detb(k),ipos)
|
||||||
|
|
||||||
! Create a mask will all MOs higher than the beta electron
|
! Create a mask will all MOs higher than the beta electron
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
mask = not(ishft(1_bit_kind,ipos + 1) - 1_bit_kind)
|
||||||
|
IRP_ELSE
|
||||||
mask = not(shiftl(1_bit_kind,ipos + 1) - 1_bit_kind)
|
mask = not(shiftl(1_bit_kind,ipos + 1) - 1_bit_kind)
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
! Apply the mask to the alpha string to count how many electrons to cross
|
! Apply the mask to the alpha string to count how many electrons to cross
|
||||||
nperm = popcnt( iand(mask, deta(k)) )
|
nperm = popcnt( iand(mask, deta(k)) )
|
||||||
|
@ -20,10 +20,11 @@ subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
|||||||
! hole
|
! hole
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_hole-1,-bit_kind_shift)+1
|
k = ishft(i_hole-1,-bit_kind_shift)+1
|
||||||
|
j = i_hole-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_hole-1,bit_kind_shift)+1
|
k = shiftr(i_hole-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
mask = ibset(0_bit_kind,j)
|
mask = ibset(0_bit_kind,j)
|
||||||
! check whether position j is occupied
|
! check whether position j is occupied
|
||||||
if (iand(key_in(k,ispin),mask) /= 0_bit_kind) then
|
if (iand(key_in(k,ispin),mask) /= 0_bit_kind) then
|
||||||
@ -36,10 +37,11 @@ IRP_ENDIF
|
|||||||
! particle
|
! particle
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_particle-1,-bit_kind_shift)+1
|
k = ishft(i_particle-1,-bit_kind_shift)+1
|
||||||
|
j = i_particle-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_particle-1,bit_kind_shift)+1
|
k = shiftr(i_particle-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
mask = ibset(0_bit_kind,j)
|
mask = ibset(0_bit_kind,j)
|
||||||
if (iand(key_in(k,ispin),mask) == 0_bit_kind) then
|
if (iand(key_in(k,ispin),mask) == 0_bit_kind) then
|
||||||
key_in(k,ispin) = ibset(key_in(k,ispin),j)
|
key_in(k,ispin) = ibset(key_in(k,ispin),j)
|
||||||
@ -102,10 +104,11 @@ logical function is_spin_flip_possible(key_in,i_flip,ispin)
|
|||||||
key_tmp = 0_bit_kind
|
key_tmp = 0_bit_kind
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_flip-1,-bit_kind_shift)+1
|
k = ishft(i_flip-1,-bit_kind_shift)+1
|
||||||
|
j = i_flip-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_flip-1,bit_kind_shift)+1
|
k = shiftr(i_flip-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_flip-shiftl(k-1,bit_kind_shift)-1
|
j = i_flip-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
key_tmp(k,1) = ibset(key_tmp(k,1),j)
|
key_tmp(k,1) = ibset(key_tmp(k,1),j)
|
||||||
integer :: other_spin(2)
|
integer :: other_spin(2)
|
||||||
other_spin(1) = 2
|
other_spin(1) = 2
|
||||||
|
@ -802,39 +802,46 @@ subroutine apply_excitation(det, exc, res, ok, Nint)
|
|||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
ii = ishft(h1-1,-bit_kind_shift) + 1
|
ii = ishft(h1-1,-bit_kind_shift) + 1
|
||||||
|
pos = h1-1-ishft(ii-1,bit_kind_shift)
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
ii = shiftr(h1-1,bit_kind_shift) + 1
|
ii = shiftr(h1-1,bit_kind_shift) + 1
|
||||||
IRP_ENDIF
|
|
||||||
pos = h1-1-shiftl(ii-1,bit_kind_shift)
|
pos = h1-1-shiftl(ii-1,bit_kind_shift)
|
||||||
|
IRP_ENDIF
|
||||||
if(iand(det(ii, s1), ibset(0_bit_kind, pos)) == 0_8) return
|
if(iand(det(ii, s1), ibset(0_bit_kind, pos)) == 0_8) return
|
||||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
ii = ishft(p1-1,-bit_kind_shift) + 1
|
ii = ishft(p1-1,-bit_kind_shift) + 1
|
||||||
|
pos = p1-1-ishft(ii-1,bit_kind_shift)
|
||||||
|
if(iand(det(ii, s1),ishft(1_bit_kind, pos)) /= 0_8) return
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
ii = shiftr(p1-1,bit_kind_shift) + 1
|
ii = shiftr(p1-1,bit_kind_shift) + 1
|
||||||
IRP_ENDIF
|
|
||||||
pos = p1-1-shiftl(ii-1,bit_kind_shift)
|
pos = p1-1-shiftl(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s1),shiftl(1_bit_kind, pos)) /= 0_8) return
|
if(iand(det(ii, s1),shiftl(1_bit_kind, pos)) /= 0_8) return
|
||||||
|
IRP_ENDIF
|
||||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||||
|
|
||||||
if(degree == 2) then
|
if(degree == 2) then
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
ii = ishft(h2-1,-bit_kind_shift) + 1
|
ii = ishft(h2-1,-bit_kind_shift) + 1
|
||||||
|
pos = h2-1-ishft(ii-1,bit_kind_shift)
|
||||||
|
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
ii = shiftr(h2-1,bit_kind_shift) + 1
|
ii = shiftr(h2-1,bit_kind_shift) + 1
|
||||||
IRP_ENDIF
|
|
||||||
pos = h2-1-shiftl(ii-1,bit_kind_shift)
|
pos = h2-1-shiftl(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) == 0_8) return
|
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) == 0_8) return
|
||||||
|
IRP_ENDIF
|
||||||
res(ii, s2) = ibclr(res(ii, s2), pos)
|
res(ii, s2) = ibclr(res(ii, s2), pos)
|
||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
ii = ishft(p2-1,-bit_kind_shift) + 1
|
ii = ishft(p2-1,-bit_kind_shift) + 1
|
||||||
|
pos = p2-1-ishft(ii-1,bit_kind_shift)
|
||||||
|
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
ii = shiftr(p2-1,bit_kind_shift) + 1
|
ii = shiftr(p2-1,bit_kind_shift) + 1
|
||||||
IRP_ENDIF
|
|
||||||
pos = p2-1-shiftl(ii-1,bit_kind_shift)
|
pos = p2-1-shiftl(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) /= 0_8) return
|
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) /= 0_8) return
|
||||||
|
IRP_ENDIF
|
||||||
res(ii, s2) = ibset(res(ii, s2), pos)
|
res(ii, s2) = ibset(res(ii, s2), pos)
|
||||||
endif
|
endif
|
||||||
ok = .true.
|
ok = .true.
|
||||||
@ -857,21 +864,25 @@ subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
|
|||||||
if(p1 /= 0) then
|
if(p1 /= 0) then
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
ii =ishft(p1-1,-bit_kind_shift) + 1
|
ii =ishft(p1-1,-bit_kind_shift) + 1
|
||||||
|
pos = p1-1-ishft(ii-1,bit_kind_shift)
|
||||||
|
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
ii =shiftr(p1-1,bit_kind_shift) + 1
|
ii =shiftr(p1-1,bit_kind_shift) + 1
|
||||||
IRP_ENDIF
|
|
||||||
pos = p1-1-shiftl(ii-1,bit_kind_shift)
|
pos = p1-1-shiftl(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) /= 0_8) return
|
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) /= 0_8) return
|
||||||
|
IRP_ENDIF
|
||||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||||
end if
|
end if
|
||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
ii = ishft(p2-1,-bit_kind_shift) + 1
|
ii = ishft(p2-1,-bit_kind_shift) + 1
|
||||||
|
pos = p2-1-ishft(ii-1,bit_kind_shift)
|
||||||
|
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
ii = shiftr(p2-1,bit_kind_shift) + 1
|
ii = shiftr(p2-1,bit_kind_shift) + 1
|
||||||
IRP_ENDIF
|
|
||||||
pos = p2-1-shiftl(ii-1,bit_kind_shift)
|
pos = p2-1-shiftl(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) /= 0_8) return
|
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) /= 0_8) return
|
||||||
|
IRP_ENDIF
|
||||||
res(ii, s2) = ibset(res(ii, s2), pos)
|
res(ii, s2) = ibset(res(ii, s2), pos)
|
||||||
|
|
||||||
ok = .true.
|
ok = .true.
|
||||||
@ -894,21 +905,25 @@ subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
|
|||||||
if(h1 /= 0) then
|
if(h1 /= 0) then
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
ii = ishft(h1-1,-bit_kind_shift) + 1
|
ii = ishft(h1-1,-bit_kind_shift) + 1
|
||||||
|
pos = h1-1-ishft(ii-1,bit_kind_shift)
|
||||||
|
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
ii = shiftr(h1-1,bit_kind_shift) + 1
|
ii = shiftr(h1-1,bit_kind_shift) + 1
|
||||||
IRP_ENDIF
|
|
||||||
pos = h1-1-shiftl(ii-1,bit_kind_shift)
|
pos = h1-1-shiftl(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) == 0_8) return
|
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) == 0_8) return
|
||||||
|
IRP_ENDIF
|
||||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||||
end if
|
end if
|
||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
ii = ishft(h2-1,-bit_kind_shift) + 1
|
ii = ishft(h2-1,-bit_kind_shift) + 1
|
||||||
|
pos = h2-1-ishft(ii-1,bit_kind_shift)
|
||||||
|
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
ii = shiftr(h2-1,bit_kind_shift) + 1
|
ii = shiftr(h2-1,bit_kind_shift) + 1
|
||||||
IRP_ENDIF
|
|
||||||
pos = h2-1-shiftl(ii-1,bit_kind_shift)
|
pos = h2-1-shiftl(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) == 0_8) return
|
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) == 0_8) return
|
||||||
|
IRP_ENDIF
|
||||||
res(ii, s2) = ibclr(res(ii, s2), pos)
|
res(ii, s2) = ibclr(res(ii, s2), pos)
|
||||||
|
|
||||||
ok = .true.
|
ok = .true.
|
||||||
@ -929,11 +944,13 @@ subroutine apply_particle(det, s1, p1, res, ok, Nint)
|
|||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
ii = ishft(p1-1,-bit_kind_shift) + 1
|
ii = ishft(p1-1,-bit_kind_shift) + 1
|
||||||
|
pos = p1-1-ishft(ii-1,bit_kind_shift)
|
||||||
|
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
ii = shiftr(p1-1,bit_kind_shift) + 1
|
ii = shiftr(p1-1,bit_kind_shift) + 1
|
||||||
IRP_ENDIF
|
|
||||||
pos = p1-1-shiftl(ii-1,bit_kind_shift)
|
pos = p1-1-shiftl(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) /= 0_8) return
|
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) /= 0_8) return
|
||||||
|
IRP_ENDIF
|
||||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||||
|
|
||||||
ok = .true.
|
ok = .true.
|
||||||
@ -955,11 +972,13 @@ subroutine apply_hole(det, s1, h1, res, ok, Nint)
|
|||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
ii = ishft(h1-1,-bit_kind_shift) + 1
|
ii = ishft(h1-1,-bit_kind_shift) + 1
|
||||||
|
pos = h1-1-ishft(ii-1,bit_kind_shift)
|
||||||
|
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
ii = shiftr(h1-1,bit_kind_shift) + 1
|
ii = shiftr(h1-1,bit_kind_shift) + 1
|
||||||
IRP_ENDIF
|
|
||||||
pos = h1-1-shiftl(ii-1,bit_kind_shift)
|
pos = h1-1-shiftl(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) == 0_8) return
|
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) == 0_8) return
|
||||||
|
IRP_ENDIF
|
||||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||||
|
|
||||||
ok = .true.
|
ok = .true.
|
||||||
|
@ -100,8 +100,8 @@ subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2,
|
|||||||
p2_mask(k,2) = 0_bit_kind
|
p2_mask(k,2) = 0_bit_kind
|
||||||
enddo
|
enddo
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
p1_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) = shiftl(one,iand(fh1-1,bit_kind_size-1))
|
p1_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) = ishft(one,iand(fh1-1,bit_kind_size-1))
|
||||||
p2_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) = shiftl(one,iand(fh2-1,bit_kind_size-1))
|
p2_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) = ishft(one,iand(fh2-1,bit_kind_size-1))
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
p1_mask(shiftr(fh1-1,bit_kind_shift) + 1, fs1) = shiftl(one,iand(fh1-1,bit_kind_size-1))
|
p1_mask(shiftr(fh1-1,bit_kind_shift) + 1, fs1) = shiftl(one,iand(fh1-1,bit_kind_size-1))
|
||||||
p2_mask(shiftr(fh2-1,bit_kind_shift) + 1, fs2) = shiftl(one,iand(fh2-1,bit_kind_size-1))
|
p2_mask(shiftr(fh2-1,bit_kind_shift) + 1, fs2) = shiftl(one,iand(fh2-1,bit_kind_size-1))
|
||||||
@ -113,8 +113,8 @@ IRP_ENDIF
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= shiftl(one,iand(fh1-1,bit_kind_size-1))
|
key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= ishft(one,iand(fh1-1,bit_kind_size-1))
|
||||||
key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= shiftl(one,iand(fh2-1,bit_kind_size-1))
|
key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= ishft(one,iand(fh2-1,bit_kind_size-1))
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
key_mask(shiftr(fh1-1,bit_kind_shift) + 1, fs1) -= shiftl(one,iand(fh1-1,bit_kind_size-1))
|
key_mask(shiftr(fh1-1,bit_kind_shift) + 1, fs1) -= shiftl(one,iand(fh1-1,bit_kind_size-1))
|
||||||
key_mask(shiftr(fh2-1,bit_kind_shift) + 1, fs2) -= shiftl(one,iand(fh2-1,bit_kind_size-1))
|
key_mask(shiftr(fh2-1,bit_kind_shift) + 1, fs2) -= shiftl(one,iand(fh2-1,bit_kind_size-1))
|
||||||
@ -240,20 +240,22 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
|
|||||||
ASSERT (j_a > 0)
|
ASSERT (j_a > 0)
|
||||||
ASSERT (j_a <= mo_num)
|
ASSERT (j_a <= mo_num)
|
||||||
hole = key_in
|
hole = key_in
|
||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_a-1,-bit_kind_shift)+1
|
k = ishft(i_a-1,-bit_kind_shift)+1
|
||||||
|
j = i_a-ishft(k-1,bit_kind_shift)-1
|
||||||
|
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||||
|
k_a = ishft(j_a-1,-bit_kind_shift)+1
|
||||||
|
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
|
||||||
|
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_a-1,bit_kind_shift)+1
|
k = shiftr(i_a-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_a-shiftl(k-1,bit_kind_shift)-1
|
j = i_a-shiftl(k-1,bit_kind_shift)-1
|
||||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
|
||||||
k_a = ishft(j_a-1,-bit_kind_shift)+1
|
|
||||||
IRP_ELSE
|
|
||||||
k_a = shiftr(j_a-1,bit_kind_shift)+1
|
k_a = shiftr(j_a-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1
|
l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1
|
||||||
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
!!!! Second couple hole particle
|
!!!! Second couple hole particle
|
||||||
do j = 1, N_int
|
do j = 1, N_int
|
||||||
@ -298,21 +300,25 @@ IRP_ENDIF
|
|||||||
hole = hole_save
|
hole = hole_save
|
||||||
i_b = ib_jb_pairs(1,kk)
|
i_b = ib_jb_pairs(1,kk)
|
||||||
j_b = ib_jb_pairs(2,kk)
|
j_b = ib_jb_pairs(2,kk)
|
||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_b-1,-bit_kind_shift)+1
|
k = ishft(i_b-1,-bit_kind_shift)+1
|
||||||
|
j = i_b-ishft(k-1,bit_kind_shift)-1
|
||||||
|
hole(k,other_spin) = ibclr(hole(k,other_spin),j)
|
||||||
|
key = hole
|
||||||
|
k = ishft(j_b-1,-bit_kind_shift)+1
|
||||||
|
l = j_b-ishft(k-1,bit_kind_shift)-1
|
||||||
|
key(k,other_spin) = ibset(key(k,other_spin),l)
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_b-1,bit_kind_shift)+1
|
k = shiftr(i_b-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_b-shiftl(k-1,bit_kind_shift)-1
|
j = i_b-shiftl(k-1,bit_kind_shift)-1
|
||||||
hole(k,other_spin) = ibclr(hole(k,other_spin),j)
|
hole(k,other_spin) = ibclr(hole(k,other_spin),j)
|
||||||
key = hole
|
key = hole
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
|
||||||
k = ishft(j_b-1,-bit_kind_shift)+1
|
|
||||||
IRP_ELSE
|
|
||||||
k = shiftr(j_b-1,bit_kind_shift)+1
|
k = shiftr(j_b-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
l = j_b-shiftl(k-1,bit_kind_shift)-1
|
l = j_b-shiftl(k-1,bit_kind_shift)-1
|
||||||
key(k,other_spin) = ibset(key(k,other_spin),l)
|
key(k,other_spin) = ibset(key(k,other_spin),l)
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
$filter2h2p_double
|
$filter2h2p_double
|
||||||
$filter_only_1h1p_double
|
$filter_only_1h1p_double
|
||||||
$filter_only_1h2p_double
|
$filter_only_1h2p_double
|
||||||
@ -362,21 +368,25 @@ IRP_ENDIF
|
|||||||
hole = hole_save
|
hole = hole_save
|
||||||
i_b = ib_jb_pairs(1,kk)
|
i_b = ib_jb_pairs(1,kk)
|
||||||
j_b = ib_jb_pairs(2,kk)
|
j_b = ib_jb_pairs(2,kk)
|
||||||
|
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_b-1,-bit_kind_shift)+1
|
k = ishft(i_b-1,-bit_kind_shift)+1
|
||||||
|
j = i_b-ishft(k-1,bit_kind_shift)-1
|
||||||
|
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||||
|
key = hole
|
||||||
|
k = ishft(j_b-1,-bit_kind_shift)+1
|
||||||
|
l = j_b-ishft(k-1,bit_kind_shift)-1
|
||||||
|
key(k,ispin) = ibset(key(k,ispin),l)
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_b-1,bit_kind_shift)+1
|
k = shiftr(i_b-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_b-shiftl(k-1,bit_kind_shift)-1
|
j = i_b-shiftl(k-1,bit_kind_shift)-1
|
||||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||||
key = hole
|
key = hole
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
|
||||||
k = ishft(j_b-1,-bit_kind_shift)+1
|
|
||||||
IRP_ELSE
|
|
||||||
k = shiftr(j_b-1,bit_kind_shift)+1
|
k = shiftr(j_b-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
l = j_b-shiftl(k-1,bit_kind_shift)-1
|
l = j_b-shiftl(k-1,bit_kind_shift)-1
|
||||||
key(k,ispin) = ibset(key(k,ispin),l)
|
key(k,ispin) = ibset(key(k,ispin),l)
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
$filter2h2p_double
|
$filter2h2p_double
|
||||||
$filter_only_1h1p_double
|
$filter_only_1h1p_double
|
||||||
$filter_only_1h2p_double
|
$filter_only_1h2p_double
|
||||||
@ -524,18 +534,20 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
|
|||||||
hole = key_in
|
hole = key_in
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k = ishft(i_a-1,-bit_kind_shift)+1
|
k = ishft(i_a-1,-bit_kind_shift)+1
|
||||||
|
j = i_a-ishft(k-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k = shiftr(i_a-1,bit_kind_shift)+1
|
k = shiftr(i_a-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
j = i_a-shiftl(k-1,bit_kind_shift)-1
|
j = i_a-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
$filterhole
|
$filterhole
|
||||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||||
IRP_IF WITHOUT_SHIFTRL
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
k_a = ishft(j_a-1,-bit_kind_shift)+1
|
k_a = ishft(j_a-1,-bit_kind_shift)+1
|
||||||
|
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
|
||||||
IRP_ELSE
|
IRP_ELSE
|
||||||
k_a = shiftr(j_a-1,bit_kind_shift)+1
|
k_a = shiftr(j_a-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
|
||||||
l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1
|
l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
$filterparticle
|
$filterparticle
|
||||||
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
||||||
$only_2p_single
|
$only_2p_single
|
||||||
|
@ -43,7 +43,11 @@ subroutine get_excitation_degree(key1,key2,degree,Nint)
|
|||||||
|
|
||||||
case default
|
case default
|
||||||
integer :: lmax
|
integer :: lmax
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
lmax = ishft(Nint,1)
|
||||||
|
IRP_ELSE
|
||||||
lmax = shiftl(Nint,1)
|
lmax = shiftl(Nint,1)
|
||||||
|
IRP_ENDIF
|
||||||
do l=1,lmax
|
do l=1,lmax
|
||||||
xorvec(l) = xor( key1(l), key2(l))
|
xorvec(l) = xor( key1(l), key2(l))
|
||||||
enddo
|
enddo
|
||||||
@ -262,16 +266,31 @@ IRP_ENDIF
|
|||||||
n = iand(low,bit_kind_size-1)
|
n = iand(low,bit_kind_size-1)
|
||||||
|
|
||||||
if (j==k) then
|
if (j==k) then
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||||
|
iand( ishft(1_bit_kind,m)-1_bit_kind, &
|
||||||
|
not(ishft(1_bit_kind,n))+1_bit_kind)) )
|
||||||
|
IRP_ELSE
|
||||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||||
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
|
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
|
||||||
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
|
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
|
||||||
|
IRP_ENDIF
|
||||||
else
|
else
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
nperm = nperm + popcnt( &
|
||||||
|
iand(det1(j,ispin), &
|
||||||
|
iand(not(0_bit_kind), &
|
||||||
|
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
|
||||||
|
+ popcnt(iand(det1(k,ispin), &
|
||||||
|
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
|
||||||
|
IRP_ELSE
|
||||||
nperm = nperm + popcnt( &
|
nperm = nperm + popcnt( &
|
||||||
iand(det1(j,ispin), &
|
iand(det1(j,ispin), &
|
||||||
iand(not(0_bit_kind), &
|
iand(not(0_bit_kind), &
|
||||||
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
|
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
|
||||||
+ popcnt(iand(det1(k,ispin), &
|
+ popcnt(iand(det1(k,ispin), &
|
||||||
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
|
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
do i=j+1,k-1
|
do i=j+1,k-1
|
||||||
nperm = nperm + popcnt(det1(i,ispin))
|
nperm = nperm + popcnt(det1(i,ispin))
|
||||||
@ -299,16 +318,31 @@ IRP_ENDIF
|
|||||||
n = iand(low,bit_kind_size-1)
|
n = iand(low,bit_kind_size-1)
|
||||||
|
|
||||||
if (j==k) then
|
if (j==k) then
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||||
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
|
iand( ishft(1_bit_kind,m)-1_bit_kind, &
|
||||||
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
|
not(ishft(1_bit_kind,n))+1_bit_kind)) )
|
||||||
|
IRP_ELSE
|
||||||
|
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||||
|
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
|
||||||
|
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
|
||||||
|
IRP_ENDIF
|
||||||
else
|
else
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
nperm = nperm + popcnt( &
|
nperm = nperm + popcnt( &
|
||||||
iand(det1(j,ispin), &
|
iand(det1(j,ispin), &
|
||||||
iand(not(0_bit_kind), &
|
iand(not(0_bit_kind), &
|
||||||
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
|
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
|
||||||
+ popcnt(iand(det1(k,ispin), &
|
+ popcnt(iand(det1(k,ispin), &
|
||||||
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
|
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
|
||||||
|
IRP_ELSE
|
||||||
|
nperm = nperm + popcnt( &
|
||||||
|
iand(det1(j,ispin), &
|
||||||
|
iand(not(0_bit_kind), &
|
||||||
|
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) )))&
|
||||||
|
+ popcnt(iand(det1(k,ispin), &
|
||||||
|
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
do i=j+1,k-1
|
do i=j+1,k-1
|
||||||
nperm = nperm + popcnt(det1(i,ispin))
|
nperm = nperm + popcnt(det1(i,ispin))
|
||||||
@ -344,12 +378,21 @@ subroutine get_phasemask_bit(det1, pm, Nint)
|
|||||||
do ispin=1,2
|
do ispin=1,2
|
||||||
tmp = 0_8
|
tmp = 0_8
|
||||||
do i=1,Nint
|
do i=1,Nint
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
pm(i,ispin) = xor(det1(i,ispin), ishft(det1(i,ispin), 1))
|
||||||
|
pm(i,ispin) = xor(pm(i,ispin), ishft(pm(i,ispin), 2))
|
||||||
|
pm(i,ispin) = xor(pm(i,ispin), ishft(pm(i,ispin), 4))
|
||||||
|
pm(i,ispin) = xor(pm(i,ispin), ishft(pm(i,ispin), 8))
|
||||||
|
pm(i,ispin) = xor(pm(i,ispin), ishft(pm(i,ispin), 16))
|
||||||
|
pm(i,ispin) = xor(pm(i,ispin), ishft(pm(i,ispin), 32))
|
||||||
|
IRP_ELSE
|
||||||
pm(i,ispin) = xor(det1(i,ispin), shiftl(det1(i,ispin), 1))
|
pm(i,ispin) = xor(det1(i,ispin), shiftl(det1(i,ispin), 1))
|
||||||
pm(i,ispin) = xor(pm(i,ispin), shiftl(pm(i,ispin), 2))
|
pm(i,ispin) = xor(pm(i,ispin), shiftl(pm(i,ispin), 2))
|
||||||
pm(i,ispin) = xor(pm(i,ispin), shiftl(pm(i,ispin), 4))
|
pm(i,ispin) = xor(pm(i,ispin), shiftl(pm(i,ispin), 4))
|
||||||
pm(i,ispin) = xor(pm(i,ispin), shiftl(pm(i,ispin), 8))
|
pm(i,ispin) = xor(pm(i,ispin), shiftl(pm(i,ispin), 8))
|
||||||
pm(i,ispin) = xor(pm(i,ispin), shiftl(pm(i,ispin), 16))
|
pm(i,ispin) = xor(pm(i,ispin), shiftl(pm(i,ispin), 16))
|
||||||
pm(i,ispin) = xor(pm(i,ispin), shiftl(pm(i,ispin), 32))
|
pm(i,ispin) = xor(pm(i,ispin), shiftl(pm(i,ispin), 32))
|
||||||
|
IRP_ENDIF
|
||||||
pm(i,ispin) = xor(pm(i,ispin), tmp)
|
pm(i,ispin) = xor(pm(i,ispin), tmp)
|
||||||
if(iand(popcnt(det1(i,ispin)), 1) == 1) tmp = not(tmp)
|
if(iand(popcnt(det1(i,ispin)), 1) == 1) tmp = not(tmp)
|
||||||
end do
|
end do
|
||||||
@ -434,16 +477,31 @@ IRP_ENDIF
|
|||||||
n = iand(low,bit_kind_size-1)
|
n = iand(low,bit_kind_size-1)
|
||||||
|
|
||||||
if (j==k) then
|
if (j==k) then
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||||
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
|
iand( ishft(1_bit_kind,m)-1_bit_kind, &
|
||||||
|
not(ishft(1_bit_kind,n))+1_bit_kind)) )
|
||||||
|
IRP_ELSE
|
||||||
|
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||||
|
iand( shiftl(1_bit_kind,m)-1_bit_kind, &
|
||||||
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
|
not(shiftl(1_bit_kind,n))+1_bit_kind)) )
|
||||||
|
IRP_ENDIF
|
||||||
else
|
else
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
nperm = nperm + popcnt( &
|
||||||
|
iand(det1(j,ispin), &
|
||||||
|
iand(not(0_bit_kind), &
|
||||||
|
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
|
||||||
|
+ popcnt(iand(det1(k,ispin), &
|
||||||
|
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
|
||||||
|
IRP_ELSE
|
||||||
nperm = nperm + popcnt( &
|
nperm = nperm + popcnt( &
|
||||||
iand(det1(j,ispin), &
|
iand(det1(j,ispin), &
|
||||||
iand(not(0_bit_kind), &
|
iand(not(0_bit_kind), &
|
||||||
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
|
(not(shiftl(1_bit_kind,n)) + 1_bit_kind) ))) &
|
||||||
+ popcnt(iand(det1(k,ispin), &
|
+ popcnt(iand(det1(k,ispin), &
|
||||||
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
|
(shiftl(1_bit_kind,m) - 1_bit_kind ) ))
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
do i=j+1,k-1
|
do i=j+1,k-1
|
||||||
nperm = nperm + popcnt(det1(i,ispin))
|
nperm = nperm + popcnt(det1(i,ispin))
|
||||||
@ -1887,7 +1945,11 @@ IRP_ELSE
|
|||||||
k = shiftr(iorb-1,bit_kind_shift)+1
|
k = shiftr(iorb-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
IRP_ENDIF
|
||||||
ASSERT (k>0)
|
ASSERT (k>0)
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
l = iorb - ishft(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ELSE
|
||||||
l = iorb - shiftl(k-1,bit_kind_shift)-1
|
l = iorb - shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
key(k,ispin) = ibclr(key(k,ispin),l)
|
key(k,ispin) = ibclr(key(k,ispin),l)
|
||||||
other_spin = iand(ispin,1)+1
|
other_spin = iand(ispin,1)+1
|
||||||
|
|
||||||
@ -1952,7 +2014,11 @@ IRP_ELSE
|
|||||||
k = shiftr(iorb-1,bit_kind_shift)+1
|
k = shiftr(iorb-1,bit_kind_shift)+1
|
||||||
IRP_ENDIF
|
IRP_ENDIF
|
||||||
ASSERT (k >0)
|
ASSERT (k >0)
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
l = iorb - ishft(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ELSE
|
||||||
l = iorb - shiftl(k-1,bit_kind_shift)-1
|
l = iorb - shiftl(k-1,bit_kind_shift)-1
|
||||||
|
IRP_ENDIF
|
||||||
ASSERT (l >= 0)
|
ASSERT (l >= 0)
|
||||||
key(k,ispin) = ibset(key(k,ispin),l)
|
key(k,ispin) = ibset(key(k,ispin),l)
|
||||||
other_spin = iand(ispin,1)+1
|
other_spin = iand(ispin,1)+1
|
||||||
|
@ -73,9 +73,15 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*12
|
|||||||
!DIR$ FORCEINLINE
|
!DIR$ FORCEINLINE
|
||||||
call map_get(mo_integrals_map,idx,integral)
|
call map_get(mo_integrals_map,idx,integral)
|
||||||
ii = l-mo_integrals_cache_min_8
|
ii = l-mo_integrals_cache_min_8
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
ii = ior( ishft(ii,7), k-mo_integrals_cache_min_8)
|
||||||
|
ii = ior( ishft(ii,7), j-mo_integrals_cache_min_8)
|
||||||
|
ii = ior( ishft(ii,7), i-mo_integrals_cache_min_8)
|
||||||
|
IRP_ELSE
|
||||||
ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8)
|
ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8)
|
||||||
ii = ior( shiftl(ii,7), j-mo_integrals_cache_min_8)
|
ii = ior( shiftl(ii,7), j-mo_integrals_cache_min_8)
|
||||||
ii = ior( shiftl(ii,7), i-mo_integrals_cache_min_8)
|
ii = ior( shiftl(ii,7), i-mo_integrals_cache_min_8)
|
||||||
|
IRP_ENDIF
|
||||||
mo_integrals_cache(ii) = integral
|
mo_integrals_cache(ii) = integral
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -121,9 +127,15 @@ double precision function get_two_e_integral(i,j,k,l,map)
|
|||||||
get_two_e_integral = dble(tmp)
|
get_two_e_integral = dble(tmp)
|
||||||
else
|
else
|
||||||
ii_8 = int(l,8)-mo_integrals_cache_min_8
|
ii_8 = int(l,8)-mo_integrals_cache_min_8
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
ii_8 = ior( ishft(ii_8,7), int(k,8)-mo_integrals_cache_min_8)
|
||||||
|
ii_8 = ior( ishft(ii_8,7), int(j,8)-mo_integrals_cache_min_8)
|
||||||
|
ii_8 = ior( ishft(ii_8,7), int(i,8)-mo_integrals_cache_min_8)
|
||||||
|
IRP_ELSE
|
||||||
ii_8 = ior( shiftl(ii_8,7), int(k,8)-mo_integrals_cache_min_8)
|
ii_8 = ior( shiftl(ii_8,7), int(k,8)-mo_integrals_cache_min_8)
|
||||||
ii_8 = ior( shiftl(ii_8,7), int(j,8)-mo_integrals_cache_min_8)
|
ii_8 = ior( shiftl(ii_8,7), int(j,8)-mo_integrals_cache_min_8)
|
||||||
ii_8 = ior( shiftl(ii_8,7), int(i,8)-mo_integrals_cache_min_8)
|
ii_8 = ior( shiftl(ii_8,7), int(i,8)-mo_integrals_cache_min_8)
|
||||||
|
IRP_ENDIF
|
||||||
get_two_e_integral = mo_integrals_cache(ii_8)
|
get_two_e_integral = mo_integrals_cache(ii_8)
|
||||||
endif
|
endif
|
||||||
end
|
end
|
||||||
@ -179,8 +191,13 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
|
|||||||
ii0 = ior(ii0, j-mo_integrals_cache_min)
|
ii0 = ior(ii0, j-mo_integrals_cache_min)
|
||||||
|
|
||||||
ii0_8 = int(l,8)-mo_integrals_cache_min_8
|
ii0_8 = int(l,8)-mo_integrals_cache_min_8
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
ii0_8 = ior( ishft(ii0_8,7), int(k,8)-mo_integrals_cache_min_8)
|
||||||
|
ii0_8 = ior( ishft(ii0_8,7), int(j,8)-mo_integrals_cache_min_8)
|
||||||
|
IRP_ELSE
|
||||||
ii0_8 = ior( shiftl(ii0_8,7), int(k,8)-mo_integrals_cache_min_8)
|
ii0_8 = ior( shiftl(ii0_8,7), int(k,8)-mo_integrals_cache_min_8)
|
||||||
ii0_8 = ior( shiftl(ii0_8,7), int(j,8)-mo_integrals_cache_min_8)
|
ii0_8 = ior( shiftl(ii0_8,7), int(j,8)-mo_integrals_cache_min_8)
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
q = min(j,l)
|
q = min(j,l)
|
||||||
s = max(j,l)
|
s = max(j,l)
|
||||||
@ -194,7 +211,11 @@ IRP_ENDIF
|
|||||||
if (banned_excitation(i,k)) cycle
|
if (banned_excitation(i,k)) cycle
|
||||||
ii = ior(ii0, i-mo_integrals_cache_min)
|
ii = ior(ii0, i-mo_integrals_cache_min)
|
||||||
if (iand(ii, -128) == 0) then
|
if (iand(ii, -128) == 0) then
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
ii_8 = ior( ishft(ii0_8,7), int(i,8)-mo_integrals_cache_min_8)
|
||||||
|
IRP_ELSE
|
||||||
ii_8 = ior( shiftl(ii0_8,7), int(i,8)-mo_integrals_cache_min_8)
|
ii_8 = ior( shiftl(ii0_8,7), int(i,8)-mo_integrals_cache_min_8)
|
||||||
|
IRP_ENDIF
|
||||||
out_val(i) = mo_integrals_cache(ii_8)
|
out_val(i) = mo_integrals_cache(ii_8)
|
||||||
else
|
else
|
||||||
p = min(i,k)
|
p = min(i,k)
|
||||||
|
@ -614,7 +614,7 @@ double precision function rint1(n,rho)
|
|||||||
rho_tmp = 1.d0
|
rho_tmp = 1.d0
|
||||||
do k=1,20
|
do k=1,20
|
||||||
rho_tmp = -rho_tmp*rho
|
rho_tmp = -rho_tmp*rho
|
||||||
diff=rho_tmp*fact_inv(k)*inv_int(shiftl(k+n,1)+1)
|
diff=rho_tmp*fact_inv(k)*inv_int(ishft(k+n,1)+1)
|
||||||
rint1=rint1+diff
|
rint1=rint1+diff
|
||||||
if (dabs(diff) > eps) then
|
if (dabs(diff) > eps) then
|
||||||
cycle
|
cycle
|
||||||
|
@ -140,7 +140,11 @@ IRP_ENDIF
|
|||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
i=l
|
i=l
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
j = ishft(l,1)
|
||||||
|
IRP_ELSE
|
||||||
j = shiftl(l,1)
|
j = shiftl(l,1)
|
||||||
|
IRP_ENDIF
|
||||||
do while (j<k)
|
do while (j<k)
|
||||||
if ( x(j) < x(j+1) ) then
|
if ( x(j) < x(j+1) ) then
|
||||||
j=j+1
|
j=j+1
|
||||||
@ -149,7 +153,11 @@ IRP_ENDIF
|
|||||||
x(i) = x(j)
|
x(i) = x(j)
|
||||||
iorder(i) = iorder(j)
|
iorder(i) = iorder(j)
|
||||||
i = j
|
i = j
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
j = ishft(j,1)
|
||||||
|
IRP_ELSE
|
||||||
j = shiftl(j,1)
|
j = shiftl(j,1)
|
||||||
|
IRP_ENDIF
|
||||||
else
|
else
|
||||||
j = k+1
|
j = k+1
|
||||||
endif
|
endif
|
||||||
@ -159,7 +167,11 @@ IRP_ENDIF
|
|||||||
x(i) = x(j)
|
x(i) = x(j)
|
||||||
iorder(i) = iorder(j)
|
iorder(i) = iorder(j)
|
||||||
i = j
|
i = j
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
j = ishft(j,1)
|
||||||
|
IRP_ELSE
|
||||||
j = shiftl(j,1)
|
j = shiftl(j,1)
|
||||||
|
IRP_ENDIF
|
||||||
else
|
else
|
||||||
j = k+1
|
j = k+1
|
||||||
endif
|
endif
|
||||||
@ -205,7 +217,11 @@ IRP_ENDIF
|
|||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
i=l
|
i=l
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
j = ishft(l,1)
|
||||||
|
IRP_ELSE
|
||||||
j = shiftl(l,1)
|
j = shiftl(l,1)
|
||||||
|
IRP_ENDIF
|
||||||
do while (j<k)
|
do while (j<k)
|
||||||
if ( x(j) < x(j+1) ) then
|
if ( x(j) < x(j+1) ) then
|
||||||
j=j+1
|
j=j+1
|
||||||
@ -214,7 +230,11 @@ IRP_ENDIF
|
|||||||
x(i) = x(j)
|
x(i) = x(j)
|
||||||
iorder(i) = iorder(j)
|
iorder(i) = iorder(j)
|
||||||
i = j
|
i = j
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
j = ishft(j,1)
|
||||||
|
IRP_ELSE
|
||||||
j = shiftl(j,1)
|
j = shiftl(j,1)
|
||||||
|
IRP_ENDIF
|
||||||
else
|
else
|
||||||
j = k+1
|
j = k+1
|
||||||
endif
|
endif
|
||||||
@ -224,7 +244,11 @@ IRP_ENDIF
|
|||||||
x(i) = x(j)
|
x(i) = x(j)
|
||||||
iorder(i) = iorder(j)
|
iorder(i) = iorder(j)
|
||||||
i = j
|
i = j
|
||||||
|
IRP_IF WITHOUT_SHIFTRL
|
||||||
|
j = ishft(j,1)
|
||||||
|
IRP_ELSE
|
||||||
j = shiftl(j,1)
|
j = shiftl(j,1)
|
||||||
|
IRP_ENDIF
|
||||||
else
|
else
|
||||||
j = k+1
|
j = k+1
|
||||||
endif
|
endif
|
||||||
|
Loading…
Reference in New Issue
Block a user