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modified output in SC2

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Manu 2014-06-02 19:33:42 +02:00
parent 2bdf2d83f4
commit 129fa6a65d
2 changed files with 19 additions and 19 deletions
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32
src/Dets/SC2.irp.f
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@ -50,10 +50,10 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
enddo enddo
endif endif
call write_time(output_SC2) call write_time(output_Dets)
write(output_SC2,'(A)') '' write(output_Dets,'(A)') ''
write(output_SC2,'(A)') 'CISD SC2' write(output_Dets,'(A)') 'CISD SC2'
write(output_SC2,'(A)') '========' write(output_Dets,'(A)') '========'
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,N_st, & !$OMP SHARED(sze,N_st, &
!$OMP H_jj_ref,Nint,dets_in,u_in) & !$OMP H_jj_ref,Nint,dets_in,u_in) &
@ -120,7 +120,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
enddo enddo
if(sze>1000)then if(sze>1000)then
call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_SC2) call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_Dets)
else else
do i = 1,sze do i = 1,sze
H_matrix_tmp(i,i) = H_jj_dressed(i) H_matrix_tmp(i,i) = H_jj_dressed(i)
@ -141,18 +141,18 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i) e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i)
e_corr_double += e_corr_array(i) e_corr_double += e_corr_array(i)
enddo enddo
write(output_SC2,'(A,I3)') 'SC2 Iteration ', iter write(output_Dets,'(A,I3)') 'SC2 Iteration ', iter
write(output_SC2,'(A)') '------------------' write(output_Dets,'(A)') '------------------'
write(output_SC2,'(A)') '' write(output_Dets,'(A)') ''
write(output_SC2,'(A)') '===== ================' write(output_Dets,'(A)') '===== ================'
write(output_SC2,'(A)') 'State Energy ' write(output_Dets,'(A)') 'State Energy '
write(output_SC2,'(A)') '===== ================' write(output_Dets,'(A)') '===== ================'
do i=1,N_st do i=1,N_st
write(output_SC2,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion write(output_Dets,'(I5,X,F16.10)') i, energies(i)+nuclear_repulsion
enddo enddo
write(output_SC2,'(A)') '===== ================' write(output_Dets,'(A)') '===== ================'
write(output_SC2,'(A)') '' write(output_Dets,'(A)') ''
call write_double(output_SC2,(e_corr_double - e_corr_double_before),& call write_double(output_Dets,(e_corr_double - e_corr_double_before),&
'Delta(E_corr)') 'Delta(E_corr)')
converged = dabs(e_corr_double - e_corr_double_before) < 1.d-10 converged = dabs(e_corr_double - e_corr_double_before) < 1.d-10
if (converged) then if (converged) then
@ -162,7 +162,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
enddo enddo
call write_time(output_SC2) call write_time(output_Dets)
end end

6
src/Dets/diagonalize_CI_SC2.irp.f
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@ -6,11 +6,11 @@ BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]
integer :: j integer :: j
character*(8) :: st character*(8) :: st
call write_time(output_SC2) call write_time(output_Dets)
do j=1,N_states do j=1,N_states
CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
write(st,'(I4)') j write(st,'(I4)') j
call write_double(output_SC2,CI_SC2_energy(j),'Energy of state '//trim(st)) call write_double(output_Dets,CI_SC2_energy(j),'Energy of state '//trim(st))
enddo enddo
END_PROVIDER END_PROVIDER
@ -32,7 +32,7 @@ END_PROVIDER
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, & call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,output_SC2) size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,output_Dets)
END_PROVIDER END_PROVIDER
subroutine diagonalize_CI_SC2 subroutine diagonalize_CI_SC2