From ca5f6efc9357ad8eea00956873df749051f942e9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 21 Nov 2017 09:24:39 +0100 Subject: [PATCH] Fixed print in Davdison --- src/Davidson/diagonalization_hs2.irp.f | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index dd330644..f8c56ac3 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -132,21 +132,21 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ + 4.d0*(N_st_diag*itermax)+nproc*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze)))/(1024.d0**3) call write_double(iunit, r1, 'Memory(Gb)') write(iunit,'(A)') '' - write_buffer = '===== ' + write_buffer = '====' do i=1,N_st write_buffer = trim(write_buffer)//' ================ =========== ===========' enddo - write(iunit,'(A)') trim(write_buffer) - write_buffer = ' Iter' + write(iunit,'(A)') write_buffer(1:6+41*N_states) + write_buffer = 'Iter' do i=1,N_st - write_buffer = trim(write_buffer)//' Energy S^2 Residual ' + write_buffer = trim(write_buffer)//' Energy S^2 Residual ' enddo - write(iunit,'(A)') trim(write_buffer) - write_buffer = '===== ' + write(iunit,'(A)') write_buffer(1:6+41*N_states) + write_buffer = '====' do i=1,N_st write_buffer = trim(write_buffer)//' ================ =========== ===========' enddo - write(iunit,'(A)') trim(write_buffer) + write(iunit,'(A)') write_buffer(1:6+41*N_states) allocate( &