From bd040bf0ed3f35a6af2cbdb0cc397e1f3fd743c4 Mon Sep 17 00:00:00 2001 From: giannozz Date: Thu, 1 Feb 2007 09:00:27 +0000 Subject: [PATCH] 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 --- PW/input.f90 | 8 ++++---- PW/make.depend | 14 ++++++++++++-- PW/print_clock_pw.f90 | 1 + PW/update_pot.f90 | 10 ++-------- 4 files changed, 19 insertions(+), 14 deletions(-) diff --git a/PW/input.f90 b/PW/input.f90 index 934acec9e..bc774e148 100644 --- a/PW/input.f90 +++ b/PW/input.f90 @@ -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 ! diff --git a/PW/make.depend b/PW/make.depend index 60c8e2369..a4beaf60c 100644 --- a/PW/make.depend +++ b/PW/make.depend @@ -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 diff --git a/PW/print_clock_pw.f90 b/PW/print_clock_pw.f90 index 97ea45153..ac7cbf165 100644 --- a/PW/print_clock_pw.f90 +++ b/PW/print_clock_pw.f90 @@ -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' ) diff --git a/PW/update_pot.f90 b/PW/update_pot.f90 index 80f2efaca..d89484947 100644 --- a/PW/update_pot.f90 +++ b/PW/update_pot.f90 @@ -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 !