Commit ca929b48 authored by Govoni's avatar Govoni
Browse files

Changed stdout in wfreq (Q) run.

parent 527560da
......@@ -347,14 +347,19 @@ SUBROUTINE solve_qp_gamma(l_secant,l_generate_plot)
sigma_sc_eks = sigma_cor_in
CALL output_eqp_report(0,en(:,:,1),en(:,:,2),sigma_cor_in(:,:))
!
WRITE(stdout,"(/,5X)")
WRITE(stdout,"(5X)")
CALL io_push_bar()
WRITE(stdout,"(5X,'Iter: ',i6.6,', QP energies [eV]')") 0
WRITE(stdout,"(5X,'Iter: ',i6.6)") 0
WRITE(stdout,"(5X,a,1X,a,1X,a,1X,a)") 'K ', 'B ', 'QP energ. [eV]', 'conv'
CALL io_push_bar()
WRITE(stdout,"(5X,6f14.6)") en(:,:,2) * rytoev
DO iks = 1, nks
DO ib = qp_bandrange(1), qp_bandrange(2)
WRITE(stdout,"(5X,i6.6,1X,i6.6,1X,1f14.6,4X,l)") iks, ib, en(ib,iks,2) * rytoev, .false.
ENDDO
ENDDO
CALL io_push_bar()
!
! nth step of the secan solver
! nth step of the secant solver
!
l_conv = .FALSE.
notconv = nks * ( qp_bandrange(2) - qp_bandrange(1) + 1 )
......@@ -382,13 +387,6 @@ SUBROUTINE solve_qp_gamma(l_secant,l_generate_plot)
ENDDO
ENDDO
!
WRITE(stdout,"(/,5X)")
CALL io_push_bar()
WRITE(stdout,"(5X,'Iter: ',i6.6,', QP energies [eV]')") ifixed
CALL io_push_bar()
WRITE(stdout,"(5X,6f14.6)") qp_energy(:,:) * rytoev
CALL io_push_bar()
!
! Estimate l_conv
!
DO iks = 1, nks
......@@ -397,6 +395,18 @@ SUBROUTINE solve_qp_gamma(l_secant,l_generate_plot)
ENDDO
ENDDO
!
WRITE(stdout,"(5X)")
CALL io_push_bar()
WRITE(stdout,"(5X,'Iter: ',i6.6)") ifixed
WRITE(stdout,"(5X,a,1X,a,1X,a,1X,a)") 'K ', 'B ', 'QP energ. [eV]', 'conv'
CALL io_push_bar()
DO iks = 1, nks
DO ib = qp_bandrange(1), qp_bandrange(2)
WRITE(stdout,"(5X,i6.6,1X,i6.6,1X,1f14.6,4X,l)") iks, ib, qp_energy(ib,iks) * rytoev, l_conv(ib,iks)
ENDDO
ENDDO
CALL io_push_bar()
!
! Count the number of notconverged QP energies
!
notconv = 0
......@@ -422,9 +432,9 @@ SUBROUTINE solve_qp_gamma(l_secant,l_generate_plot)
EXIT
!
ELSE
CALL io_push_bar()
WRITE(stdout,'(5x,"Number of unconverged QP. = ",i12)') notconv
CALL io_push_bar()
!CALL io_push_bar()
!WRITE(stdout,'(5x,"Number of unconverged QP. = ",i12)') notconv
!CALL io_push_bar()
CALL output_eqp_report(ifixed,en(:,:,2),qp_energy,sc(:,:,2))
!
ENDIF
......@@ -881,14 +891,19 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
sigma_sc_eks = sigma_cor_in
CALL output_eqp_report(0,en(:,:,1),en(:,:,2),sigma_cor_in(:,:))
!
WRITE(stdout,"(/,5X)")
WRITE(stdout,"(5X)")
CALL io_push_bar()
WRITE(stdout,"(5X,'Iter: ',i6.6,', QP energies [eV]')") 0
WRITE(stdout,"(5X,'Iter: ',i6.6)") 0
WRITE(stdout,"(5X,a,1X,a,1X,a,1X,a)") 'K ', 'B ', 'QP energ. [eV]', 'conv'
CALL io_push_bar()
WRITE(stdout,"(5X,6f14.6)") en(:,:,2) * rytoev
DO iks = 1, nks
DO ib = qp_bandrange(1), qp_bandrange(2)
WRITE(stdout,"(5X,i6.6,1X,i6.6,1X,1f14.6,4X,l)") iks, ib, en(ib,iks,2) * rytoev, .false.
ENDDO
ENDDO
CALL io_push_bar()
!
! nth step of the secan solver
! nth step of the secant solver
!
l_conv = .FALSE.
notconv = nks * ( qp_bandrange(2) - qp_bandrange(1) + 1 )
......@@ -916,13 +931,6 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
ENDDO
ENDDO
!
WRITE(stdout,"(/,5X)")
CALL io_push_bar()
WRITE(stdout,"(5X,'Iter: ',i6.6,', QP energies [eV]')") ifixed
CALL io_push_bar()
WRITE(stdout,"(5X,6f14.6)") qp_energy(:,:) * rytoev
CALL io_push_bar()
!
! Estimate l_conv
!
DO iks = 1, nks
......@@ -931,6 +939,18 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
ENDDO
ENDDO
!
WRITE(stdout,"(5X)")
CALL io_push_bar()
WRITE(stdout,"(5X,'Iter: ',i6.6)") ifixed
WRITE(stdout,"(5X,a,1X,a,1X,a,1X,a)") 'K ', 'B ', 'QP energ. [eV]', 'conv'
CALL io_push_bar()
DO iks = 1, nks
DO ib = qp_bandrange(1), qp_bandrange(2)
WRITE(stdout,"(5X,i6.6,1X,i6.6,1X,1f14.6,4X,l)") iks, ib, qp_energy(ib,iks) * rytoev, l_conv(ib,iks)
ENDDO
ENDDO
CALL io_push_bar()
!
! Count the number of notconverged QP energies
!
notconv = 0
......@@ -954,9 +974,9 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
CALL io_push_title("CONVERGENCE ACHIEVED !!!")
EXIT
ELSE
CALL io_push_bar()
WRITE(stdout,'(5x,"Number of unconverged QP. = ",i12)') notconv
CALL io_push_bar()
!CALL io_push_bar()
!WRITE(stdout,'(5x,"Number of unconverged QP. = ",i12)') notconv
!CALL io_push_bar()
CALL output_eqp_report(ifixed,en(:,:,2),qp_energy,sc(:,:,2))
ENDIF
!
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment