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quantum-espresso/PW/pwscf.f90

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O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
1) An experimental parallelization of NEB images has been implemented. This required a deep modification of the parallelism in PWscf: there are two new communicators (intra_image_comm and inter_image_comm) and the existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors of length given by the number of parallel images. #ifdef __PARA is no longer needed because all "parallel" variables are always initialized for a serial run and all parallel routines are, in the case of a serial run, dummy routines. The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file. The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h should be replaced by an "USE parallel_include" (in a serial run parallel_include is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
2004-03-24 17:36:50 +08:00
! Copyright (C) 2001-2004 PWSCF group
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
! 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 .
!
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
!----------------------------------------------------------------------------
Obscure messages about gamma and noncolin modified. Version number updated to 1.4.0. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@500 c92efa57-630b-4861-b058-cf58834340f0
2004-01-22 00:40:09 +08:00
PROGRAM pwscf
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
!----------------------------------------------------------------------------
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
!
Obscure messages about gamma and noncolin modified. Version number updated to 1.4.0. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@500 c92efa57-630b-4861-b058-cf58834340f0
2004-01-22 00:40:09 +08:00
! ... Plane Wave Self-Consistent Field code
!
USE io_global, ONLY : stdout
ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@815 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 01:10:44 +08:00
USE parameters, ONLY : ntypx, npk, lmaxx, nchix, ndmx, nqfx, nbrx
Obscure messages about gamma and noncolin modified. Version number updated to 1.4.0. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@500 c92efa57-630b-4861-b058-cf58834340f0
2004-01-22 00:40:09 +08:00
USE global_version, ONLY : version_number
USE wvfct, ONLY : gamma_only
USE noncollin_module, ONLY : noncolin
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
USE control_flags, ONLY : nstep, istep, conv_elec, conv_ions, lpath
USE io_files, ONLY : nd_nmbr, iunpath, tmp_dir
USE path_variables, ONLY : conv_path
Fixed a compilation problem (PWNC). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1126 c92efa57-630b-4861-b058-cf58834340f0
2004-08-19 00:53:59 +08:00
USE path_base, ONLY : initialize_path, search_mep
USE path_io_routines, ONLY : io_path_start, io_path_stop
1) An experimental parallelization of NEB images has been implemented. This required a deep modification of the parallelism in PWscf: there are two new communicators (intra_image_comm and inter_image_comm) and the existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors of length given by the number of parallel images. #ifdef __PARA is no longer needed because all "parallel" variables are always initialized for a serial run and all parallel routines are, in the case of a serial run, dummy routines. The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file. The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h should be replaced by an "USE parallel_include" (in a serial run parallel_include is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
2004-03-24 17:36:50 +08:00
USE io_global, ONLY : ionode
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
IMPLICIT NONE
A new check has been added in move_ions in the case of BFGS+LSDA: if when the convergence is achieved the absolute magnetization (computed in electrons and now saved in the module lsda_mod) is less than 1.D-8 a new scf cycle is performed starting from atomic potential and wcfs and the BFGS convergence is checked again. To be tested. Removed some unused variables from pwscf. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@905 c92efa57-630b-4861-b058-cf58834340f0
2004-05-21 19:15:39 +08:00
!
! ... local variables
!
CHARACTER (LEN=9) :: code = 'PWSCF'
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
!
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
! ... use ".FALSE." to disable all clocks except the total cpu time clock
! ... use ".TRUE." to enable clocks
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
CALL init_clocks( .TRUE. )
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
CALL start_clock( code )
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
CALL startup( nd_nmbr, code, version_number )
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK? unused show_memory routine also removed documentation updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1503 c92efa57-630b-4861-b058-cf58834340f0
2004-12-10 23:20:46 +08:00
IF ( ionode ) THEN
1) An experimental parallelization of NEB images has been implemented. This required a deep modification of the parallelism in PWscf: there are two new communicators (intra_image_comm and inter_image_comm) and the existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors of length given by the number of parallel images. #ifdef __PARA is no longer needed because all "parallel" variables are always initialized for a serial run and all parallel routines are, in the case of a serial run, dummy routines. The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file. The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h should be replaced by an "USE parallel_include" (in a serial run parallel_include is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
2004-03-24 17:36:50 +08:00
!
WRITE( UNIT = stdout, &
FMT = '(/5X,"Ultrasoft (Vanderbilt) Pseudopotentials")')
!
WRITE( unit = stdout, FMT = 9010 ) &
ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@815 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 01:10:44 +08:00
ntypx, npk, lmaxx, nchix, ndmx, nbrx, nqfx
1) An experimental parallelization of NEB images has been implemented. This required a deep modification of the parallelism in PWscf: there are two new communicators (intra_image_comm and inter_image_comm) and the existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors of length given by the number of parallel images. #ifdef __PARA is no longer needed because all "parallel" variables are always initialized for a serial run and all parallel routines are, in the case of a serial run, dummy routines. The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file. The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h should be replaced by an "USE parallel_include" (in a serial run parallel_include is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
2004-03-24 17:36:50 +08:00
!
END IF
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
CALL iosys()
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
1) An experimental parallelization of NEB images has been implemented. This required a deep modification of the parallelism in PWscf: there are two new communicators (intra_image_comm and inter_image_comm) and the existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors of length given by the number of parallel images. #ifdef __PARA is no longer needed because all "parallel" variables are always initialized for a serial run and all parallel routines are, in the case of a serial run, dummy routines. The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file. The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h should be replaced by an "USE parallel_include" (in a serial run parallel_include is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
2004-03-24 17:36:50 +08:00
IF ( ionode .AND. noncolin ) &
Obscure messages about gamma and noncolin modified. Version number updated to 1.4.0. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@500 c92efa57-630b-4861-b058-cf58834340f0
2004-01-22 00:40:09 +08:00
WRITE( UNIT = stdout, &
& FMT = '(/,5X,"non-colinear magnetization allowed",/)' )
1) An experimental parallelization of NEB images has been implemented. This required a deep modification of the parallelism in PWscf: there are two new communicators (intra_image_comm and inter_image_comm) and the existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors of length given by the number of parallel images. #ifdef __PARA is no longer needed because all "parallel" variables are always initialized for a serial run and all parallel routines are, in the case of a serial run, dummy routines. The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file. The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h should be replaced by an "USE parallel_include" (in a serial run parallel_include is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
2004-03-24 17:36:50 +08:00
IF ( ionode .AND. gamma_only ) &
Obscure messages about gamma and noncolin modified. Version number updated to 1.4.0. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@500 c92efa57-630b-4861-b058-cf58834340f0
2004-01-22 00:40:09 +08:00
WRITE( UNIT = stdout, &
& FMT = '(/,5X,"gamma-point specific algorithms are used",/)' )
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
IF ( lpath ) THEN
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
CALL io_path_start()
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
CALL initialize_path( 'PW' )
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
! ... this routine does all the "string" job
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
!
CALL search_mep()
!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
CALL io_path_stop()
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
CALL stop_pw( conv_path )
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
!
ELSE
!
CALL init_run()
!
istep = 0
!
main_loop : DO WHILE ( istep < nstep )
!
istep = istep + 1
!
! ... electronic self-consistentcy
!
CALL electrons()
!
IF ( .NOT. conv_elec ) CALL stop_pw( conv_elec )
!
! ... if requested ions are moved
!
CALL ions()
!
A new check has been added in move_ions in the case of BFGS+LSDA: if when the convergence is achieved the absolute magnetization (computed in electrons and now saved in the module lsda_mod) is less than 1.D-8 a new scf cycle is performed starting from atomic potential and wcfs and the BFGS convergence is checked again. To be tested. Removed some unused variables from pwscf. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@905 c92efa57-630b-4861-b058-cf58834340f0
2004-05-21 19:15:39 +08:00
! ... ionic convergence is checked here
!
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
IF ( conv_ions ) EXIT main_loop
!
! ... the ionic part of the hamiltonian is reinitialized
!
CALL hinit1()
!
END DO main_loop
!
CALL punch()
!
CALL stop_pw( conv_ions )
!
END IF
bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 00:30:12 +08:00
!
STOP
!
References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts. Old parallel variables me and mypool have been replaced by me_pool ( = ( me - 1 ) ) and my_pool_id ( = ( mypool - 1) ), defined in mp_global. The old combination ( me == 1 .AND. mypool == 1 ) used in the I/O should be replaced by the logical variable ionode. All parallel variables (communicators included) are properly defined in the serial case too, so that "#ifdef __PARA" is not needed. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1338 c92efa57-630b-4861-b058-cf58834340f0
2004-09-27 17:11:56 +08:00
9010 FORMAT( /,5X,'Current dimensions of program pwscf are:', /, &
& /,5X,'ntypx = ',I2,' npk = ',I5,' lmax = ',I2 &
& /,5X,'nchix = ',I2,' ndmx = ',I5,' nbrx = ',I2,' nqfx = ',I2 )
PW, Gamma and NEB are now unified. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 22:57:07 +08:00
!
Obscure messages about gamma and noncolin modified. Version number updated to 1.4.0. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@500 c92efa57-630b-4861-b058-cf58834340f0
2004-01-22 00:40:09 +08:00
END PROGRAM pwscf