diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index 978c96cb..6bdadb24 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -910,30 +910,30 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz ! ----------------------- do k=1,N_st_diag - if (state_ok(k)) then +! 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 - 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 +! else +! ! Randomize components with bad +! 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 if (k <= N_st) then residual_norm(k) = u_dot_u(U(1,shift2+k),sze) diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index 5b5edbbf..3ccb29df 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -385,31 +385,31 @@ 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 +! 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 - 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 +! else +! ! Randomize components with bad +! 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 if (k <= N_st) then residual_norm(k) = u_dot_u(U(1,shift2+k),sze)