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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
This commit is contained in:
oliviero 2014-05-09 14:32:21 +00:00
parent fec6e4ec7b
commit b411d682a6
4 changed files with 38 additions and 63 deletions
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1
PW/src/Makefile
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@ -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 \

56
PW/src/input.f90
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@ -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
!

15
PW/src/make.depend
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@ -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

29
PW/src/plugin_read_input.f90 Normal file
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@ -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