Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 in…

…to dev-stable
QuantumPackage · May 23, 2024 · 00a9fdc · 00a9fdc
2 parents 49a96d4 + 957dc8b
commit 00a9fdc
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Showing 3 changed files with 12 additions and 4 deletions.
diff --git a/external/irpf90 b/external/irpf90
diff --git a/plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f b/plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f
@@ -1,6 +1,7 @@
 use bitmasks
 
-BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states) ]
+!BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states) ]
+BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (N_det,N_states) ]
   implicit none
   BEGIN_DOC
   ! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
@@ -68,7 +69,8 @@
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states) ]
+!BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states) ]
+BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (N_det,N_states) ]
   implicit none
   BEGIN_DOC
   ! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file

diff --git a/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f b/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
@@ -326,7 +326,13 @@ subroutine diagonalize_CI_tc()
   enddo
 
   double precision, allocatable :: buffer(:,:)
-  allocate(buffer(N_det,N_states))
+  allocate(buffer(psi_det_size,N_states))
+!  print*,N_det,N_states
+!  print*,size(psi_l_coef_bi_ortho,1),size(psi_l_coef_bi_ortho,2)
+!  print*,size(leigvec_tc_bi_orth,1),size(leigvec_tc_bi_orth,2)
+!  print*,size(reigvec_tc_bi_orth,1),size(reigvec_tc_bi_orth,2)
+!  print*,size(psi_r_coef_bi_ortho,1),size(psi_r_coef_bi_ortho,2)
+  buffer = 0.d0
   do k = 1, N_states
     do i = 1, N_det
       psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)