From b411d682a6e44e8103d2c97fbfc2100a08b93199 Mon Sep 17 00:00:00 2001 From: oliviero Date: Fri, 9 May 2014 14:32:21 +0000 Subject: [PATCH] removed parsing of Environ input from input.f90 added a call to new routine plugin_read_input (may be renamed or moved) updated Makefile and make.depend git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10952 c92efa57-630b-4861-b058-cf58834340f0 --- PW/src/Makefile | 1 + PW/src/input.f90 | 56 +----------------------------------- PW/src/make.depend | 15 +++++----- PW/src/plugin_read_input.f90 | 29 +++++++++++++++++++ 4 files changed, 38 insertions(+), 63 deletions(-) create mode 100644 PW/src/plugin_read_input.f90 diff --git a/PW/src/Makefile b/PW/src/Makefile index 4f7f879e0..8ded9a88c 100644 --- a/PW/src/Makefile +++ b/PW/src/Makefile @@ -154,6 +154,7 @@ plugin_clock.o \ plugin_summary.o \ plugin_initialization.o \ plugin_forces.o \ +plugin_read_input.o \ plus_u_full.o \ potinit.o \ print_clock_pw.o \ diff --git a/PW/src/input.f90 b/PW/src/input.f90 index 654fd468e..f5ec520d4 100644 --- a/PW/src/input.f90 +++ b/PW/src/input.f90 @@ -103,10 +103,6 @@ SUBROUTINE iosys() niter_with_fixed_ns, starting_ns, U_projection ! USE martyna_tuckerman, ONLY: do_comp_mt -#ifdef __ENVIRON - USE environ_base, ONLY : environ_base_init - USE environ_init, ONLY : environ_initions_allocate -#endif ! USE esm, ONLY: do_comp_esm, & esm_bc_ => esm_bc, & @@ -226,9 +222,6 @@ SUBROUTINE iosys() exxdiv_treatment, yukawa, ecutvcut, & exx_fraction, screening_parameter, ecutfock, & gau_parameter, & -#ifdef __ENVIRON - do_environ, & -#endif edir, emaxpos, eopreg, eamp, noncolin, lambda, & angle1, angle2, constrained_magnetization, & B_field, fixed_magnetization, report, lspinorb,& @@ -238,26 +231,6 @@ SUBROUTINE iosys() xdm, xdm_a1, xdm_a2, & one_atom_occupations, & esm_bc, esm_efield, esm_w, esm_nfit -#ifdef __ENVIRON - ! - ! ... ENVIRON namelist - ! - USE environ_input, ONLY : verbose, environ_thr, environ_type, & - stype, rhomax, rhomin, tbeta, & - env_static_permittivity, eps_mode, & - env_optical_permittivity, & - solvationrad, atomicspread, add_jellium, & - ifdtype, nfdpoint, & - mixtype, ndiis, mixrhopol, tolrhopol, & - env_surface_tension, delta, & - env_pressure, & - env_ioncc_level, nrep, cion, zion, rhopb,& - solvent_temperature, & - env_extcharge_n, extcharge_origin, & - extcharge_dim, extcharge_axis, & - extcharge_pos, extcharge_spread, & - extcharge_charge -#endif ! ! ... ELECTRONS namelist ! @@ -1272,35 +1245,8 @@ SUBROUTINE iosys() do_comp_esm = .true. ! END SELECT - -#ifdef __ENVIRON ! - IF ( TRIM(assume_isolated) == 'pcc' .AND. & - ( ibrav < 1 .OR. ibrav > 3 ) ) CALL errore(' iosys', & - 'PCC correction defined only for cubic lattices', 1) - ! - ! ... Environ - ! - CALL environ_base_init ( do_environ, assume_isolated, & - verbose, environ_thr, environ_type, & - stype, rhomax, rhomin, tbeta, & - env_static_permittivity, & - env_optical_permittivity, eps_mode, & - solvationrad(1:ntyp), atomicspread(1:ntyp), & - add_jellium, ifdtype, nfdpoint, & - mixtype, ndiis, mixrhopol, tolrhopol, & - env_surface_tension, delta, & - env_pressure, & - env_ioncc_level, nrep, cion, zion, rhopb, & - solvent_temperature, & - env_extcharge_n, extcharge_origin, & - extcharge_dim, extcharge_axis, & - extcharge_pos, extcharge_spread, & - extcharge_charge ) - ! - IF ( do_environ ) CALL environ_initions_allocate( nat_, ntyp ) - ! -#endif + CALL plugin_read_input() ! ! ... read following cards ! diff --git a/PW/src/make.depend b/PW/src/make.depend index ff0889728..680f8cab7 100644 --- a/PW/src/make.depend +++ b/PW/src/make.depend @@ -826,7 +826,6 @@ input.o : ../../Modules/cell_base.o input.o : ../../Modules/constants.o input.o : ../../Modules/constraints_module.o input.o : ../../Modules/control_flags.o -input.o : ../../Modules/environ_input.o input.o : ../../Modules/fft_base.o input.o : ../../Modules/funct.o input.o : ../../Modules/input_parameters.o @@ -912,6 +911,7 @@ makov_payne.o : ../../Modules/ions_base.o makov_payne.o : ../../Modules/kind.o makov_payne.o : ../../Modules/mp.o makov_payne.o : ../../Modules/mp_bands.o +makov_payne.o : ../../Modules/plugin_flags.o makov_payne.o : ../../Modules/recvec.o makov_payne.o : pwcom.o makov_payne.o : scf_mod.o @@ -1169,16 +1169,12 @@ paw_symmetry.o : symm_base.o plugin_clean.o : ../../Modules/plugin_flags.o plugin_clock.o : ../../Modules/io_global.o plugin_clock.o : ../../Modules/plugin_flags.o -plugin_forces.o : ../../Modules/cell_base.o -plugin_forces.o : ../../Modules/control_flags.o plugin_forces.o : ../../Modules/io_files.o plugin_forces.o : ../../Modules/io_global.o -plugin_forces.o : ../../Modules/ions_base.o plugin_forces.o : ../../Modules/kind.o plugin_forces.o : ../../Modules/mp.o plugin_forces.o : ../../Modules/mp_images.o plugin_forces.o : ../../Modules/plugin_flags.o -plugin_forces.o : pwcom.o plugin_init_cell.o : ../../Modules/fft_base.o plugin_init_cell.o : ../../Modules/kind.o plugin_init_cell.o : ../../Modules/plugin_flags.o @@ -1186,21 +1182,21 @@ plugin_init_ions.o : ../../Modules/fft_base.o plugin_init_ions.o : ../../Modules/kind.o plugin_init_ions.o : ../../Modules/plugin_flags.o plugin_init_potential.o : ../../Modules/fft_base.o -plugin_init_potential.o : ../../Modules/mp_bands.o plugin_init_potential.o : ../../Modules/plugin_flags.o +plugin_init_potential.o : scf_mod.o plugin_initbase.o : ../../Modules/fft_base.o plugin_initbase.o : ../../Modules/mp_bands.o plugin_initbase.o : ../../Modules/plugin_flags.o plugin_initialization.o : ../../Modules/io_files.o plugin_initialization.o : ../../Modules/io_global.o -plugin_initialization.o : ../../Modules/ions_base.o plugin_initialization.o : ../../Modules/kind.o plugin_initialization.o : ../../Modules/plugin_flags.o -plugin_initialization.o : dynamics_module.o plugin_print_energies.o : ../../Modules/io_files.o plugin_print_energies.o : ../../Modules/io_global.o plugin_print_energies.o : ../../Modules/kind.o plugin_print_energies.o : ../../Modules/plugin_flags.o +plugin_read_input.o : ../../Modules/input_parameters.o +plugin_read_input.o : ../../Modules/plugin_flags.o plugin_scf_energy.o : ../../Modules/fft_base.o plugin_scf_energy.o : ../../Modules/io_files.o plugin_scf_energy.o : ../../Modules/io_global.o @@ -1208,10 +1204,13 @@ plugin_scf_energy.o : ../../Modules/kind.o plugin_scf_energy.o : ../../Modules/plugin_flags.o plugin_scf_energy.o : pwcom.o plugin_scf_energy.o : scf_mod.o +plugin_scf_potential.o : ../../Modules/fft_base.o plugin_scf_potential.o : ../../Modules/io_files.o plugin_scf_potential.o : ../../Modules/io_global.o plugin_scf_potential.o : ../../Modules/kind.o plugin_scf_potential.o : ../../Modules/plugin_flags.o +plugin_scf_potential.o : pwcom.o +plugin_scf_potential.o : scf_mod.o plugin_summary.o : ../../Modules/plugin_flags.o plus_u_full.o : ../../Modules/cell_base.o plus_u_full.o : ../../Modules/constants.o diff --git a/PW/src/plugin_read_input.f90 b/PW/src/plugin_read_input.f90 new file mode 100644 index 000000000..e5d7b5418 --- /dev/null +++ b/PW/src/plugin_read_input.f90 @@ -0,0 +1,29 @@ +! +! Copyright (C) 2013 Quantum ESPRESSO group +! This file is distributed under the terms of the +! GNU General Public License. See the file `License' +! in the root directory of the present distribution, +! or http://www.gnu.org/copyleft/gpl.txt . +! +subroutine plugin_read_input() +! +! This routine is used for reading +! plugin input files +! DO NOT REMOVE THE TAGS ! ***ADDSON_NAME KIND_OF_PATCH*** +! +USE plugin_flags +USE input_parameters, ONLY : nat, ntyp +USE input_parameters, ONLY : assume_isolated, ibrav +! +! ***Environ MODULES BEGIN*** +! ***Environ MODULES END*** +! +implicit none +! +! ***Environ VARIABLES BEGIN*** +! ***Environ VARIABLES END*** +! +! ***Environ CALLS BEGIN*** +! ***Environ CALLS END*** +! +end subroutine plugin_read_input