Commit e2d36638 authored by Govoni's avatar Govoni
Browse files

Changed stdout of solve_qp. Commented io_eigenfreq

parent 0d58a5af
......@@ -22,7 +22,6 @@ IFLAGS=
WFREQ_OBJS = \
wfreq_readin.o \
wfreq_setup.o \
io_eigenfreq.o \
diago_lanczos.o \
solve_deflated_lanczos_w_full_ortho.o \
get_brak_hyper_parallel.o \
......@@ -36,6 +35,7 @@ solve_hf.o \
calc_corr.o \
solve_qp.o \
wfreq.o
#io_eigenfreq.o
PWOBJS = ../../PW/src/libpw.a
QEMODS = ../../Modules/libqemod.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../Libraries/Json/libjson.a ../Libraries/Base64/libbase64.a
......
......@@ -347,18 +347,6 @@ 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)")
CALL io_push_bar()
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()
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 secant solver
!
l_conv = .FALSE.
......@@ -395,17 +383,17 @@ 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()
!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
!
......@@ -426,9 +414,8 @@ SUBROUTINE solve_qp_gamma(l_secant,l_generate_plot)
!
IF( notconv == 0 ) THEN
!
CALL output_eqp_report(-1,en(:,:,2),qp_energy,sc(:,:,2))
CALL io_push_title("CONVERGENCE ACHIEVED !!!")
!
CALL output_eqp_report(-1,en(:,:,2),qp_energy,sc(:,:,2))
EXIT
!
ELSE
......@@ -891,17 +878,17 @@ 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)")
CALL io_push_bar()
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()
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()
!WRITE(stdout,"(5X)")
!CALL io_push_bar()
!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()
!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 secant solver
!
......@@ -939,17 +926,17 @@ 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()
!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
!
......@@ -970,8 +957,8 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
!
IF( notconv == 0 ) THEN
!
CALL output_eqp_report(-1,en(:,:,2),qp_energy,sc(:,:,2))
CALL io_push_title("CONVERGENCE ACHIEVED !!!")
CALL output_eqp_report(-1,en(:,:,2),qp_energy,sc(:,:,2))
EXIT
ELSE
!CALL io_push_bar()
......@@ -1120,11 +1107,13 @@ END SUBROUTINE
SUBROUTINE output_eqp_report(iteration,en1,en2,sc1)
!
USE kinds, ONLY : DP
USE westcom, ONLY : qp_bandrange
USE westcom, ONLY : qp_bandrange,trev_secant
USE pwcom, ONLY : nks,et
USE constants, ONLY : rytoev
USE west_io, ONLY : serial_table_output
USE mp_world, ONLY : mpime,root
USE io_global, ONLY : stdout
USE io_push, ONLY : io_push_title,io_push_bar
!
IMPLICIT NONE
!
......@@ -1141,6 +1130,25 @@ SUBROUTINE output_eqp_report(iteration,en1,en2,sc1)
INTEGER :: contatore
REAL(DP) :: out_tabella(nks*(qp_bandrange(2)-qp_bandrange(1)+1),7)
INTEGER :: ib, iks
CHARACTER(LEN=4) :: symb
!
! STDOUT
!
WRITE(stdout,"(5X)")
CALL io_push_bar()
IF( iteration >= 0 ) WRITE(stdout,"(5X,'Iter: ',i6.6)") iteration
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)
symb=' no'
IF( (iteration .NE. 0) .AND. (ABS(en2(ib,iks)-en1(ib,iks)) < trev_secant) ) symb=' yes'
WRITE(stdout,"(5X,i6.6,1X,i6.6,1X,1f14.6,1X,a)") iks, ib, en2(ib,iks) * rytoev, symb
ENDDO
ENDDO
CALL io_push_bar()
!
! LOGFILE
!
contatore=0
DO iks=1,nks
......
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