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quantum-espresso/PW/init_run.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
!
Fixed a bug related to the opening and closing of the wavefunctions unit (iunwfc). Added additional tests on the IO units. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2911 c92efa57-630b-4861-b058-cf58834340f0
2006-03-14 01:21:46 +08:00
! Copyright (C) 2001-2006 Quantum-ESPRESSO 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 .
!
Fixed several bugs in the routines for "path-optimization": "reset_vel" input variable was read but not used parallelization on images was not properly working clueanup in the way ATOMIC_POSITIONS card is read. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1151 c92efa57-630b-4861-b058-cf58834340f0
2004-08-23 14:51:19 +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
SUBROUTINE init_run()
Fixed several bugs in the routines for "path-optimization": "reset_vel" input variable was read but not used parallelization on images was not properly working clueanup in the way ATOMIC_POSITIONS card is read. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1151 c92efa57-630b-4861-b058-cf58834340f0
2004-08-23 14:51:19 +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
!
No need to allocate all the PAW arrays if there are no PAW PPs: check added. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4283 c92efa57-630b-4861-b058-cf58834340f0
2007-09-21 20:10:25 +08:00
USE klist, ONLY : nkstot
USE wvfct, ONLY : nbnd, et, wg, btype
USE control_flags, ONLY : lmd
USE dynamics_module, ONLY : allocate_dyn_vars
Paw code moved around and unused functions removed; old grid_paw code removed. This is the first step of code cleanup. Actually nothing should change. rad_paw_routines -> paw_onecenter (2 functions went to paw_init) grid_paw_variables -> paw_variables (with some additions from rad_paw_routines) grid_paw_routines -> paw_init (merged with 2 init functions from rad_paw) Probably there are a few random fixes around. Next step: remove ndmx and ntpx. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4422 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 22:49:09 +08:00
USE paw_variables, ONLY : okpaw
USE paw_init, ONLY : paw_init_onecenter, allocate_paw_internals
All pseudopotential data required for PAW is now dynamically allocated inside the upf structure. Parameters ndmx and nbrx are no more ne cessary for PAW, the latter has been moved to GIPAW/gipaw_module.f90, as it is only used there. Added a little trick to free some memory after the initialization is completed (only for parallel .and. PAW, but similar method could be used for US too; is it worth the hassle?) Minor changes in paw_symmetrize (added parallel) and paw_newd. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4431 c92efa57-630b-4861-b058-cf58834340f0
2007-11-13 23:15:28 +08:00
#ifdef __PARA
USE paw_init, ONLY : paw_post_init
#endif
Now Berry's phase electric fields work also in parallel for gdir == 1 and gdir ==2 P.U. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4351 c92efa57-630b-4861-b058-cf58834340f0
2007-10-18 03:12:51 +08:00
USE bp, ONLY : lberry, lelfield
Makefile fixes (PP, PH, D3, Gamma) Calls to allocate_fft, ggen moved out of setup.f90 Minor change in mix_rho to reduce memory use CPV: Exch_corr: gradr not deallocated in some cases git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@175 c92efa57-630b-4861-b058-cf58834340f0
2003-04-22 04:42:34 +08:00
!
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
Makefile fixes (PP, PH, D3, Gamma) Calls to allocate_fft, ggen moved out of setup.f90 Minor change in mix_rho to reduce memory use CPV: Exch_corr: gradr not deallocated in some cases git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@175 c92efa57-630b-4861-b058-cf58834340f0
2003-04-22 04:42:34 +08:00
!
!
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 start_clock( 'init_run' )
Makefile fixes (PP, PH, D3, Gamma) Calls to allocate_fft, ggen moved out of setup.f90 Minor change in mix_rho to reduce memory use CPV: Exch_corr: gradr not deallocated in some cases git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@175 c92efa57-630b-4861-b058-cf58834340f0
2003-04-22 04:42:34 +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 setup()
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
!
! ... allocate memory for G- and R-space fft arrays
!
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 allocate_fft()
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
!
! ... generate reciprocal-lattice vectors and fft indices
!
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 ggen()
Restart with new format works (sort of: charge density and wavefunctions are not yet read from xml file) in parallel execution git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2745 c92efa57-630b-4861-b058-cf58834340f0
2006-01-31 00:17:30 +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 summary()
Restart with new format works (sort of: charge density and wavefunctions are not yet read from xml file) in parallel execution git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2745 c92efa57-630b-4861-b058-cf58834340f0
2006-01-31 00:17:30 +08:00
!
! ... allocate memory for all other arrays (potentials, wavefunctions etc)
!
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 allocate_nlpot()
All pseudopotential data required for PAW is now dynamically allocated inside the upf structure. Parameters ndmx and nbrx are no more ne cessary for PAW, the latter has been moved to GIPAW/gipaw_module.f90, as it is only used there. Added a little trick to free some memory after the initialization is completed (only for parallel .and. PAW, but similar method could be used for US too; is it worth the hassle?) Minor changes in paw_symmetrize (added parallel) and paw_newd. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4431 c92efa57-630b-4861-b058-cf58834340f0
2007-11-13 23:15:28 +08:00
IF (okpaw) THEN
CALL allocate_paw_internals()
CALL paw_init_onecenter()
ENDIF
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 allocate_locpot()
CALL allocate_wfc()
Now Berry's phase electric fields work also in parallel for gdir == 1 and gdir ==2 P.U. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4351 c92efa57-630b-4861-b058-cf58834340f0
2007-10-18 03:12:51 +08:00
CALL allocate_bp_efield()
IF( lberry .or. lelfield) call bp_global_map()
Some minor changes in the output: - obscure printout of misc variables removed from allocate_wfc, moved to less random places with hopefully less obscure meaning - added printout of memory usage of main arrays git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4013 c92efa57-630b-4861-b058-cf58834340f0
2007-07-10 19:15:31 +08:00
CALL memory_report()
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
!
Fixed a bug in the definition of the diagonalization thresholds for empty states. This bug (introduced at the end of May 2005) was responsible for somehow wrong results in the case of calculations with many k-points. Cleanup of diagonalization thresholds: wg_set variable removed and btype array is now set in sum_band. Added a logical input variable (diago_full_acc) to decide if the empty states (defined as states with occupation < 1%) have to be converged at full accuracy or not. Defaul is .FALSE. (I am not sure this is the best choice, comments appreciated). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3040 c92efa57-630b-4861-b058-cf58834340f0
2006-04-25 01:32:08 +08:00
ALLOCATE( et( nbnd, nkstot ) , wg( nbnd, nkstot ), btype( nbnd, nkstot ) )
Fixed a bug related to the opening and closing of the wavefunctions unit (iunwfc). Added additional tests on the IO units. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2911 c92efa57-630b-4861-b058-cf58834340f0
2006-03-14 01:21:46 +08:00
!
Restart with new format works (sort of: charge density and wavefunctions are not yet read from xml file) in parallel execution git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2745 c92efa57-630b-4861-b058-cf58834340f0
2006-01-31 00:17:30 +08:00
et(:,:) = 0.D0
wg initilized to 0.d0. They were written in the punch file but not initialized in the calculation='bands' case. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3028 c92efa57-630b-4861-b058-cf58834340f0
2006-04-19 23:49:58 +08:00
wg(:,:) = 0.D0
Restart with new format works (sort of: charge density and wavefunctions are not yet read from xml file) in parallel execution git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2745 c92efa57-630b-4861-b058-cf58834340f0
2006-01-31 00:17:30 +08:00
!
Fixed a bug in the definition of the diagonalization thresholds for empty states. This bug (introduced at the end of May 2005) was responsible for somehow wrong results in the case of calculations with many k-points. Cleanup of diagonalization thresholds: wg_set variable removed and btype array is now set in sum_band. Added a logical input variable (diago_full_acc) to decide if the empty states (defined as states with occupation < 1%) have to be converged at full accuracy or not. Defaul is .FALSE. (I am not sure this is the best choice, comments appreciated). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3040 c92efa57-630b-4861-b058-cf58834340f0
2006-04-25 01:32:08 +08:00
btype(:,:) = 1
!
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 openfil()
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
!
Cleanup. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3312 c92efa57-630b-4861-b058-cf58834340f0
2006-08-09 05:25:26 +08:00
CALL init_h()
All pseudopotential data required for PAW is now dynamically allocated inside the upf structure. Parameters ndmx and nbrx are no more ne cessary for PAW, the latter has been moved to GIPAW/gipaw_module.f90, as it is only used there. Added a little trick to free some memory after the initialization is completed (only for parallel .and. PAW, but similar method could be used for US too; is it worth the hassle?) Minor changes in paw_symmetrize (added parallel) and paw_newd. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4431 c92efa57-630b-4861-b058-cf58834340f0
2007-11-13 23:15:28 +08:00
!
! Finish to initialize PAW data and cleanup
! arrays that are only used for init (parallel only)
#ifdef __PARA
IF (okpaw) CALL paw_post_init()
#endif
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
!
Routines and variables used for molecular dynamics in PWscf merged into a single module. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2703 c92efa57-630b-4861-b058-cf58834340f0
2006-01-14 01:25:42 +08:00
IF ( lmd ) CALL allocate_dyn_vars()
!
Fixed a bug in the definition of the diagonalization thresholds for empty states. This bug (introduced at the end of May 2005) was responsible for somehow wrong results in the case of calculations with many k-points. Cleanup of diagonalization thresholds: wg_set variable removed and btype array is now set in sum_band. Added a logical input variable (diago_full_acc) to decide if the empty states (defined as states with occupation < 1%) have to be converged at full accuracy or not. Defaul is .FALSE. (I am not sure this is the best choice, comments appreciated). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3040 c92efa57-630b-4861-b058-cf58834340f0
2006-04-25 01:32:08 +08:00
CALL stop_clock( 'init_run' )
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
!
RETURN
!
END SUBROUTINE init_run
Cleanup. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3312 c92efa57-630b-4861-b058-cf58834340f0
2006-08-09 05:25:26 +08:00
!
!----------------------------------------------------------------------------
SUBROUTINE init_h()
!----------------------------------------------------------------------------
!
IMPLICIT NONE
!
CALL hinit0()
CALL potinit()
!
CALL newd()
!
Minor cleanup. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3848 c92efa57-630b-4861-b058-cf58834340f0
2007-03-15 10:27:04 +08:00
CALL wfcinit()
Cleanup. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3312 c92efa57-630b-4861-b058-cf58834340f0
2006-08-09 05:25:26 +08:00
!
RETURN
!
END SUBROUTINE init_h