From 0fc2b0b22233c8d797352369610a06c166045dea Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Fri, 5 Mar 2021 21:44:25 +0100 Subject: [PATCH] Removed printing and temporary fix for buffers. --- src/csf/sigma_vector.irp.f | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/src/csf/sigma_vector.irp.f b/src/csf/sigma_vector.irp.f index 3f97d9e6..e0618ecb 100644 --- a/src/csf/sigma_vector.irp.f +++ b/src/csf/sigma_vector.irp.f @@ -871,19 +871,19 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie real*8,intent(out):: psi_out(sze,n_st) integer(bit_kind) :: Icfg(N_INT,2) integer :: i,j,k,l,p,q,noccp,noccq, ii, jj, m, n, idxI, kk, nocck,orbk - integer(bit_kind) :: alphas_Icfg(N_INT,2,sze) - integer(bit_kind) :: singlesI(N_INT,2,sze) - integer(bit_kind) :: connectedI_alpha(N_INT,2,sze) - integer :: idxs_singlesI(sze) - integer :: idxs_connectedI_alpha(sze) - integer(bit_kind) :: psi_configuration_out(N_INT,2,sze) + integer(bit_kind) :: alphas_Icfg(N_INT,2,max(sze,100)) + integer(bit_kind) :: singlesI(N_INT,2,max(sze,100)) + integer(bit_kind) :: connectedI_alpha(N_INT,2,max(sze,100)) + integer :: idxs_singlesI(max(sze,100)) + integer :: idxs_connectedI_alpha(max(sze,100)) + integer(bit_kind) :: psi_configuration_out(N_INT,2,max(sze,100)) real*8 :: psi_coef_out(n_CSF) logical :: psi_coef_out_init(n_CSF) - integer :: excitationIds_single(2,sze) - integer :: excitationTypes_single(sze) - integer :: excitationIds(2,sze) - integer :: excitationTypes(sze) - real*8 :: diagfactors(sze) + integer :: excitationIds_single(2,max(sze,100)) + integer :: excitationTypes_single(max(sze,100)) + integer :: excitationIds(2,max(sze,100)) + integer :: excitationTypes(max(sze,100)) + real*8 :: diagfactors(max(sze,100)) integer :: nholes integer :: nvmos integer :: listvmos(mo_num) @@ -911,7 +911,7 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie !PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals - print *," sze = ",sze + !print *," sze = ",sze call calculate_preconditioner_cfg(diag_energies) MS = 0