Interpolation of rho and wfc was silently resetting to 'none' if

the keyword was not exactly what was supposed to be. Unfortunately
example 4 was using 'second-order' instead of 'second_order'. To
prevent further problems, both, plus 'second order', and the like
for first order of course, are allowed
The final CPU report was not reporting about time taken in extrapolation.
Dependencies updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3732 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-02-01 09:00:27 +00:00
parent c2e91e7533
commit bd040bf0ed
4 changed files with 19 additions and 14 deletions

View File

@ -844,11 +844,11 @@ SUBROUTINE iosys()
!
pot_order = 1
!
CASE( 'first_order' )
CASE( 'first_order', 'first-order', 'first order' )
!
pot_order = 2
!
CASE( 'second_order' )
CASE( 'second_order', 'second-order', 'second order' )
!
pot_order = 3
!
@ -863,11 +863,11 @@ SUBROUTINE iosys()
!
wfc_order = 0
!
CASE( 'first_order' )
CASE( 'first_order', 'first-order', 'first order' )
!
wfc_order = 2
!
CASE( 'second_order' )
CASE( 'second_order', 'second-order', 'second order' )
!
wfc_order = 3
!

View File

@ -112,7 +112,6 @@ bp_qvan3.o : ../Modules/kind.o
bp_qvan3.o : ../Modules/uspp.o
bp_qvan3.o : pwcom.o
bp_strings.o : ../Modules/kind.o
c_bands.o : ../Modules/cell_base.o
c_bands.o : ../Modules/check_stop.o
c_bands.o : ../Modules/control_flags.o
c_bands.o : ../Modules/io_files.o
@ -416,6 +415,9 @@ forces.o : ../Modules/io_global.o
forces.o : ../Modules/ions_base.o
forces.o : ../Modules/kind.o
forces.o : pwcom.o
g2_kin.o : ../Modules/cell_base.o
g2_kin.o : ../Modules/kind.o
g2_kin.o : pwcom.o
g_psi.o : ../Modules/kind.o
g_psi.o : g_psi_mod.o
g_psi_mod.o : ../Modules/kind.o
@ -656,7 +658,6 @@ newd.o : ../Modules/wavefunctions.o
newd.o : noncol.o
newd.o : pwcom.o
newd.o : realus.o
non_scf.o : ../Modules/constants.o
non_scf.o : ../Modules/control_flags.o
non_scf.o : ../Modules/io_files.o
non_scf.o : ../Modules/io_global.o
@ -718,6 +719,13 @@ print_clock_pw.o : ../Modules/control_flags.o
print_clock_pw.o : ../Modules/io_global.o
print_clock_pw.o : ../Modules/mp_global.o
print_clock_pw.o : pwcom.o
print_ks_energies.o : ../Modules/constants.o
print_ks_energies.o : ../Modules/control_flags.o
print_ks_energies.o : ../Modules/io_global.o
print_ks_energies.o : ../Modules/kind.o
print_ks_energies.o : ../Modules/mp.o
print_ks_energies.o : ../Modules/mp_global.o
print_ks_energies.o : pwcom.o
psymrho.o : ../Modules/kind.o
psymrho.o : ../Modules/mp_global.o
psymrho.o : para.o
@ -1225,6 +1233,7 @@ force_hub.o : ../include/f_defs.h
force_lc.o : ../include/f_defs.h
force_us.o : ../include/f_defs.h
forces.o : ../include/f_defs.h
g2_kin.o : ../include/f_defs.h
gen_at_dj.o : ../include/f_defs.h
gen_at_dy.o : ../include/f_defs.h
gen_us_dj.o : ../include/f_defs.h
@ -1256,6 +1265,7 @@ non_scf.o : ../include/f_defs.h
orthoatwfc.o : ../include/f_defs.h
para.o : ../include/f_defs.h
potinit.o : ../include/f_defs.h
print_ks_energies.o : ../include/f_defs.h
psymrho.o : ../include/f_defs.h
psymrho_mag.o : ../include/f_defs.h
pw_gemm.o : ../include/f_defs.h

View File

@ -28,6 +28,7 @@ SUBROUTINE print_clock_pw()
CALL print_clock( 'PWSCF' )
CALL print_clock( 'init_run' )
CALL print_clock( 'electrons' )
CALL print_clock( 'update_pot' )
!
IF ( lforce ) CALL print_clock( 'forces' )
IF ( lstres ) CALL print_clock( 'stress' )

View File

@ -76,15 +76,9 @@ SUBROUTINE update_pot()
LOGICAL :: exists
!
!
CALL start_clock( 'update_pot' )
IF ( pot_order == 0 .AND. wfc_order == 0 ) RETURN
!
IF ( pot_order == 0 .AND. wfc_order == 0 ) THEN
!
CALL stop_clock( 'update_pot' )
!
RETURN
!
END IF
CALL start_clock( 'update_pot' )
!
IF ( ionode ) THEN
!