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Minor changes

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This commit is contained in:
Anthony Scemama 2016-12-03 18:58:07 +01:00
parent cde801f276
commit cc66ed86db
2 changed files with 9 additions and 26 deletions
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31
src/Davidson/diagonalization_hs2.irp.f
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@ -385,31 +385,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
! -----------------------------------------
do k=1,N_st_diag
! if (state_ok(k)) then
do i=1,sze
U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
)/max(H_jj(i) - lambda (k),1.d-2)
enddo
! else
! ! Randomize components with bad <S2>
! do i=1,sze-2,2
! call random_number(r1)
! call random_number(r2)
! r1 = dsqrt(-2.d0*dlog(r1))
! r2 = dtwo_pi*r2
! U(i,shift2+k) = r1*dcos(r2)
! U(i+1,shift2+k) = r1*dsin(r2)
! enddo
! do i=sze-2+1,sze
! call random_number(r1)
! call random_number(r2)
! r1 = dsqrt(-2.d0*dlog(r1))
! r2 = dtwo_pi*r2
! U(i,shift2+k) = r1*dcos(r2)
! enddo
! endif
do i=1,sze
U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
)/max(H_jj(i) - lambda (k),1.d-2)
enddo
if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)

4
src/Davidson/u0Hu0.irp.f
View File

@ -313,7 +313,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
integer :: blockb, blockb2, istep
double precision :: ave_workload, workload, target_workload_inv
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
N_st_8 = align_double(N_st)
@ -353,6 +353,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
ext = 0
do ni=1,Nint
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
if (ext > 4) exit
end do
if(ext == 4) then
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
@ -394,6 +395,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
ext = exa
do ni=1,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)