diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index 6acae282..ce3708df 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -1059,13 +1059,15 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) double precision :: phase integer :: exc(0:2,2,2) double precision :: hij - integer :: idx(0:Ndet) + integer, allocatable :: idx(:) ASSERT (Nint > 0) ASSERT (N_int == Nint) ASSERT (Nstate > 0) ASSERT (Ndet > 0) ASSERT (Ndet_max >= Ndet) + allocate(idx(0:Ndet)) + i_H_psi_array = 0.d0 call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx) @@ -1107,7 +1109,7 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max, double precision :: phase integer :: exc(0:2,2,2) double precision :: hij - integer :: idx(0:Ndet) + integer, allocatable :: idx(:) BEGIN_DOC ! Computes = \sum_J c_J . ! @@ -1120,6 +1122,7 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max, ASSERT (Nstate > 0) ASSERT (Ndet > 0) ASSERT (Ndet_max >= Ndet) + allocate(idx(0:Ndet)) i_H_psi_array = 0.d0 call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx) @@ -1165,7 +1168,8 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array double precision :: phase integer :: exc(0:2,2,2) double precision :: hij - integer :: idx(0:Ndet),n_interact + integer,allocatable :: idx(:) + integer :: n_interact BEGIN_DOC ! for the various Nstates END_DOC @@ -1175,6 +1179,7 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array ASSERT (Nstate > 0) ASSERT (Ndet > 0) ASSERT (Ndet_max >= Ndet) + allocate(idx(0:Ndet)) i_H_psi_array = 0.d0 call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx) n_interact = 0 @@ -1224,7 +1229,7 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx double precision :: phase integer :: exc(0:2,2,2) double precision :: hij - integer :: idx(0:Ndet) + integer,allocatable :: idx(:) ASSERT (Nint > 0) ASSERT (N_int == Nint) @@ -1232,6 +1237,7 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx ASSERT (Ndet > 0) ASSERT (Ndet_max >= Ndet) i_H_psi_array = 0.d0 + allocate(idx(0:Ndet)) call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat) do ii=1,idx(0) i = idx(ii) @@ -1271,7 +1277,7 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a double precision :: phase integer :: exc(0:2,2,2) double precision :: hij - integer :: idx(0:Ndet) + integer,allocatable :: idx(:) ASSERT (Nint > 0) ASSERT (N_int == Nint) @@ -1279,6 +1285,7 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a ASSERT (Ndet > 0) ASSERT (Ndet_max >= Ndet) i_H_psi_array = 0.d0 + allocate(idx(0:Ndet)) call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat) print*,'--------' do ii=1,idx(0)