hillclimber 0.1.6__cp313-cp313-macosx_15_0_x86_64.whl

plumed/_lib/lib/plumed/patches/qespresso-5.0.2.diff/PW/src/pwscf.f90

@@ -0,0 +1,189 @@
+!
+! Copyright (C) 2001-2011 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 .
+!
+!----------------------------------------------------------------------------
+PROGRAM pwscf
+  !----------------------------------------------------------------------------
+  !
+  ! ... Plane Wave Self-Consistent Field code 
+  !
+  USE io_global,        ONLY : stdout, ionode, ionode_id
+  USE parameters,       ONLY : ntypx, npk, lmaxx
+  USE cell_base,        ONLY : fix_volume, fix_area
+  USE control_flags,    ONLY : conv_elec, gamma_only, lscf
+  USE control_flags,    ONLY : conv_ions, istep, nstep, restart, lmd, lbfgs
+  USE force_mod,        ONLY : lforce, lstres, sigma
+  USE environment,      ONLY : environment_start
+  USE check_stop,       ONLY : check_stop_init, check_stop_now
+  USE mp_global,        ONLY : mp_startup, mp_global_end, intra_image_comm
+  USE mp_global,        ONLY : nimage, me_image, root_image, my_image_id
+#if defined(__MS2)
+  USE ms2,              ONLY : MS2_enabled,                 &
+                               ms2_initialization,    &
+                               set_positions, return_forces
+#endif
+  USE io_files,           ONLY : tmp_dir
+  USE image_io_routines,  ONLY : io_image_start
+  USE xml_io_base,        ONLY : create_directory, change_directory
+  USE read_input,         ONLY : read_input_file
+  !
+  IMPLICIT NONE
+  !
+  !
+  CHARACTER(len=256) :: dirname
+  !
+#ifdef __MPI
+  !
+  CALL mp_startup ( )
+  ! reset IO nodes
+  ! (do this to make each "image head node" an ionode)
+  ! Has to be used ONLY to run nimage copies of pwscf
+  !
+  IF ( nimage > 1 ) CALL io_image_start( )
+#endif
+  CALL environment_start ( 'PWSCF' )
+  !
+  IF ( ionode ) WRITE( unit = stdout, FMT = 9010 ) &
+         ntypx, npk, lmaxx
+  !
+  IF (ionode) CALL plugin_arguments()
+  CALL plugin_arguments_bcast( ionode_id, intra_image_comm )
+  !
+  ! ... open, read, close input file
+  !
+  CALL read_input_file ('PW')
+  !
+  ! ... convert to internal variables
+  !
+  CALL iosys()
+  !
+  IF ( gamma_only ) WRITE( UNIT = stdout, &
+     & FMT = '(/,5X,"gamma-point specific algorithms are used")' )
+  !
+  IF( nimage > 1 ) THEN
+     !
+     ! ... When nimage are used, open a directory for each one
+     ! ...It has to be done here in order not to disturb NEB like calculations
+     !
+     WRITE( dirname, FMT = '( I5.5 )' ) my_image_id
+     tmp_dir = TRIM( tmp_dir )//TRIM( dirname )//'/'
+     CALL create_directory( tmp_dir )
+     CALL change_directory( tmp_dir )
+     !
+  END IF
+  !
+  ! call to void routine for user defined / plugin patches initializations
+  !
+  CALL plugin_initialization()
+  !
+  CALL check_stop_init()
+  !
+#if defined(__MS2)
+  CALL ms2_initialization()
+#endif
+  !
+  CALL setup ()
+  !
+#if defined(__MS2)
+  CALL set_positions()
+#endif
+  !
+  CALL init_run()
+  !
+  IF ( check_stop_now() ) CALL stop_run( .TRUE. )
+  !
+  main_loop: DO
+     !
+     ! ... electronic self-consistency
+     !
+     CALL electrons()
+     !
+     IF ( .NOT. conv_elec ) THEN
+       CALL punch( 'all' )
+       CALL stop_run( conv_elec )
+     ENDIF
+     !
+     ! ... ionic section starts here
+     !
+     CALL start_clock( 'ions' )
+     conv_ions = .TRUE.
+     !
+     ! ... recover from a previous run, if appropriate
+     !
+     IF ( restart .AND. lscf ) CALL restart_in_ions()
+     !
+     ! ... file in CASINO format written here if required
+     !
+     CALL pw2casino()
+     !
+     ! ... force calculation
+     !
+     IF ( lforce ) CALL forces()
+     !
+     ! ... stress calculation
+     !
+     IF ( lstres ) CALL stress ( sigma )
+     !
+     ! ... this is the right place for plugin forces:
+     !
+     CALL plugin_forces()
+     !
+     IF ( lmd .OR. lbfgs ) THEN
+        !
+        if (fix_volume) CALL impose_deviatoric_stress(sigma)
+        !
+        if (fix_area)  CALL  impose_deviatoric_stress_2d(sigma)
+        !
+        ! ... ionic step (for molecular dynamics or optimization)
+        !
+        CALL move_ions()
+        !
+        ! ... then we save restart information for the new configuration
+        !
+        IF ( istep < nstep .AND. .NOT. conv_ions ) THEN
+           !
+           CALL punch( 'config' )
+           CALL save_in_ions()
+           !
+        END IF
+        !
+     END IF
+     !
+     CALL stop_clock( 'ions' )
+     !
+#if defined(__MS2)
+     CALL return_forces()
+#endif
+     ! ... exit condition (ionic convergence) is checked here
+     !
+     IF ( conv_ions ) EXIT main_loop
+     !
+     ! ... terms of the hamiltonian depending upon nuclear positions
+     ! ... are reinitialized here
+     !
+#if defined(__MS2)
+     CALL set_positions()
+#endif
+     IF ( lmd .OR. lbfgs ) CALL hinit1()
+     !
+  END DO main_loop
+  !
+  ! ... save final data file
+  !
+  CALL punch('all')
+  CALL stop_run( conv_ions )
+  !
+  !  END IF      
+  !
+  STOP
+  !
+9010 FORMAT( /,5X,'Current dimensions of program PWSCF are:', &
+           & /,5X,'Max number of different atomic species (ntypx) = ',I2,&
+           & /,5X,'Max number of k-points (npk) = ',I6,&
+           & /,5X,'Max angular momentum in pseudopotentials (lmaxx) = ',i2)
+  !
+END PROGRAM pwscf

plumed/_lib/lib/plumed/patches/qespresso-5.0.2.diff/PW/src/pwscf.f90.preplumed

@@ -0,0 +1,185 @@
+!
+! Copyright (C) 2001-2011 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 .
+!
+!----------------------------------------------------------------------------
+PROGRAM pwscf
+  !----------------------------------------------------------------------------
+  !
+  ! ... Plane Wave Self-Consistent Field code 
+  !
+  USE io_global,        ONLY : stdout, ionode, ionode_id
+  USE parameters,       ONLY : ntypx, npk, lmaxx
+  USE cell_base,        ONLY : fix_volume, fix_area
+  USE control_flags,    ONLY : conv_elec, gamma_only, lscf
+  USE control_flags,    ONLY : conv_ions, istep, nstep, restart, lmd, lbfgs
+  USE force_mod,        ONLY : lforce, lstres, sigma
+  USE environment,      ONLY : environment_start
+  USE check_stop,       ONLY : check_stop_init, check_stop_now
+  USE mp_global,        ONLY : mp_startup, mp_global_end, intra_image_comm
+  USE mp_global,        ONLY : nimage, me_image, root_image, my_image_id
+#if defined(__MS2)
+  USE ms2,              ONLY : MS2_enabled,                 &
+                               ms2_initialization,    &
+                               set_positions, return_forces
+#endif
+  USE io_files,           ONLY : tmp_dir
+  USE image_io_routines,  ONLY : io_image_start
+  USE xml_io_base,        ONLY : create_directory, change_directory
+  USE read_input,         ONLY : read_input_file
+  !
+  IMPLICIT NONE
+  !
+  !
+  CHARACTER(len=256) :: dirname
+  !
+#ifdef __MPI
+  !
+  CALL mp_startup ( )
+  ! reset IO nodes
+  ! (do this to make each "image head node" an ionode)
+  ! Has to be used ONLY to run nimage copies of pwscf
+  !
+  IF ( nimage > 1 ) CALL io_image_start( )
+#endif
+  CALL environment_start ( 'PWSCF' )
+  !
+  IF ( ionode ) WRITE( unit = stdout, FMT = 9010 ) &
+         ntypx, npk, lmaxx
+  !
+  IF (ionode) CALL plugin_arguments()
+  CALL plugin_arguments_bcast( ionode_id, intra_image_comm )
+  !
+  ! ... open, read, close input file
+  !
+  CALL read_input_file ('PW')
+  !
+  ! ... convert to internal variables
+  !
+  CALL iosys()
+  !
+  IF ( gamma_only ) WRITE( UNIT = stdout, &
+     & FMT = '(/,5X,"gamma-point specific algorithms are used")' )
+  !
+  IF( nimage > 1 ) THEN
+     !
+     ! ... When nimage are used, open a directory for each one
+     ! ...It has to be done here in order not to disturb NEB like calculations
+     !
+     WRITE( dirname, FMT = '( I5.5 )' ) my_image_id
+     tmp_dir = TRIM( tmp_dir )//TRIM( dirname )//'/'
+     CALL create_directory( tmp_dir )
+     CALL change_directory( tmp_dir )
+     !
+  END IF
+  !
+  ! call to void routine for user defined / plugin patches initializations
+  !
+  CALL plugin_initialization()
+  !
+  CALL check_stop_init()
+  !
+#if defined(__MS2)
+  CALL ms2_initialization()
+#endif
+  !
+  CALL setup ()
+  !
+#if defined(__MS2)
+  CALL set_positions()
+#endif
+  !
+  CALL init_run()
+  !
+  IF ( check_stop_now() ) CALL stop_run( .TRUE. )
+  !
+  main_loop: DO
+     !
+     ! ... electronic self-consistency
+     !
+     CALL electrons()
+     !
+     IF ( .NOT. conv_elec ) THEN
+       CALL punch( 'all' )
+       CALL stop_run( conv_elec )
+     ENDIF
+     !
+     ! ... ionic section starts here
+     !
+     CALL start_clock( 'ions' )
+     conv_ions = .TRUE.
+     !
+     ! ... recover from a previous run, if appropriate
+     !
+     IF ( restart .AND. lscf ) CALL restart_in_ions()
+     !
+     ! ... file in CASINO format written here if required
+     !
+     CALL pw2casino()
+     !
+     ! ... force calculation
+     !
+     IF ( lforce ) CALL forces()
+     !
+     ! ... stress calculation
+     !
+     IF ( lstres ) CALL stress ( sigma )
+     !
+     IF ( lmd .OR. lbfgs ) THEN
+        !
+        if (fix_volume) CALL impose_deviatoric_stress(sigma)
+        !
+        if (fix_area)  CALL  impose_deviatoric_stress_2d(sigma)
+        !
+        ! ... ionic step (for molecular dynamics or optimization)
+        !
+        CALL move_ions()
+        !
+        ! ... then we save restart information for the new configuration
+        !
+        IF ( istep < nstep .AND. .NOT. conv_ions ) THEN
+           !
+           CALL punch( 'config' )
+           CALL save_in_ions()
+           !
+        END IF
+        !
+     END IF
+     !
+     CALL stop_clock( 'ions' )
+     !
+#if defined(__MS2)
+     CALL return_forces()
+#endif
+     ! ... exit condition (ionic convergence) is checked here
+     !
+     IF ( conv_ions ) EXIT main_loop
+     !
+     ! ... terms of the hamiltonian depending upon nuclear positions
+     ! ... are reinitialized here
+     !
+#if defined(__MS2)
+     CALL set_positions()
+#endif
+     IF ( lmd .OR. lbfgs ) CALL hinit1()
+     !
+  END DO main_loop
+  !
+  ! ... save final data file
+  !
+  CALL punch('all')
+  CALL stop_run( conv_ions )
+  !
+  !  END IF      
+  !
+  STOP
+  !
+9010 FORMAT( /,5X,'Current dimensions of program PWSCF are:', &
+           & /,5X,'Max number of different atomic species (ntypx) = ',I2,&
+           & /,5X,'Max number of k-points (npk) = ',I6,&
+           & /,5X,'Max angular momentum in pseudopotentials (lmaxx) = ',i2)
+  !
+END PROGRAM pwscf

plumed/_lib/lib/plumed/patches/qespresso-6.2.config

@@ -0,0 +1,26 @@
+
+
+function plumed_preliminary_test(){
+# check if the README contains the word ESPRESSO and if qe has been already configured
+  grep -q ESPRESSO  README 1>/dev/null 2>/dev/null && test -f make.inc 
+}
+
+function plumed_before_patch(){
+cp make.inc make.inc.old
+PWD=`pwd`
+echo "include  ${PWD}/Plumed.inc ">make.inc
+awk '{if($1=="LIBS" && $2=="="){print $0" $(PLUMED_LOAD) "}else{print }}' make.inc.old >>make.inc
+}
+
+function plumed_after_revert(){
+  mv make.inc.old make.inc
+}
+
+function plumed_patch_info(){
+  echo ""
+  echo "For more information on Quantum Espresso you should visit http://www.quantum-espresso.org"
+  echo "This patch was kindly provided by Ralf Meyer, email: meyer.ralf(at)yahoo.com"
+}
+
+plumed_ignore_mpi=yes
+