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Fixed: Bug in Davdison and Davidson_MRCC

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This commit is contained in:
Anthony Scemama 2016-11-30 20:09:50 +01:00
parent f186827ee7
commit e9b7135b83
3 changed files with 23 additions and 9 deletions
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21
plugins/MRCC_Utils/amplitudes.irp.f
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@ -66,9 +66,18 @@
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, n_exc_active_sze ]
implicit none
BEGIN_DOC
! Dimension of arrays to avoid zero-sized arrays
END_DOC
n_exc_active_sze = max(n_exc_active,1)
END_PROVIDER
BEGIN_PROVIDER [ integer, active_excitation_to_determinants_idx, (0:N_det_ref+1, n_exc_active) ]
&BEGIN_PROVIDER [ double precision, active_excitation_to_determinants_val, (N_states,N_det_ref+1, n_exc_active) ]
BEGIN_PROVIDER [ integer, active_excitation_to_determinants_idx, (0:N_det_ref+1, n_exc_active_sze) ]
&BEGIN_PROVIDER [ double precision, active_excitation_to_determinants_val, (N_states,N_det_ref+1, n_exc_active_sze) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Sparse matrix A containing the matrix to transform the active excitations to ! Sparse matrix A containing the matrix to transform the active excitations to
@ -136,10 +145,10 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, mrcc_AtA_ind, (N_det_ref * n_exc_active) ] BEGIN_PROVIDER [ integer, mrcc_AtA_ind, (N_det_ref * n_exc_active_sze) ]
&BEGIN_PROVIDER [ double precision, mrcc_AtA_val, (N_states, N_det_ref * n_exc_active) ] &BEGIN_PROVIDER [ double precision, mrcc_AtA_val, (N_states, N_det_ref * n_exc_active_sze) ]
&BEGIN_PROVIDER [ integer, mrcc_col_shortcut, (n_exc_active) ] &BEGIN_PROVIDER [ integer, mrcc_col_shortcut, (n_exc_active_sze) ]
&BEGIN_PROVIDER [ integer, mrcc_N_col, (n_exc_active) ] &BEGIN_PROVIDER [ integer, mrcc_N_col, (n_exc_active_sze) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! A is active_excitation_to_determinants in At.A ! A is active_excitation_to_determinants in At.A

4
plugins/MRCC_Utils/davidson.irp.f
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@ -829,7 +829,9 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0) state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
enddo enddo
else else
state_ok(k) = .True. do k=1,size(state_ok)
state_ok(k) = .True.
enddo
endif endif
do k=1,shift2 do k=1,shift2

7
src/Davidson/diagonalization_hs2.irp.f
View File

@ -306,7 +306,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0) state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
enddo enddo
else else
state_ok(k) = .True. do k=1,size(state_ok)
state_ok(k) = .True.
enddo
endif endif
do k=1,shift2 do k=1,shift2
@ -385,7 +387,8 @@ 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 do k=1,N_st_diag
if (state_ok(k)) then if (state_ok(k)) then
do i=1,sze do i=1,sze
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) & 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 & * (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
)/max(H_jj(i) - lambda (k),1.d-2) )/max(H_jj(i) - lambda (k),1.d-2)
enddo enddo