LCPQ
/
quantum_package
mirror of https://github.com/LCPQ/quantum_package
10
0
Fork 0
Code Issues Releases Wiki Activity

Fixed print in Davdison

This commit is contained in:
Anthony Scemama 2017-11-21 09:24:39 +01:00
parent e0bd14a122
commit ca5f6efc93
1 changed files with 7 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
src/Davidson/diagonalization_hs2.irp.f
View File

@ -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( &