[Q-e-developers] Pluginization of CP
Oliviero Andreussi
oliviero.andreussi at usi.ch
Tue Oct 6 12:12:38 CEST 2015
Dear QE-developers and, in particular, CP-developers,
I am in the process of interfacing with CP the module we are developing,
Environ (www.quantum-environment.org), to model environment effects in
first-principles simulations. I have been following the same strategy
that was followed with PW, i.e. via the so-called plugins structure,
which is meant to provide a more general platform for developers to
introduce inside the code additional terms to the
potential/energy/forces that may depend on the electronic density of the
system (and thus need to be updated at each SCF/CP step). The idea is
that a few calls are inserted in appropriate places inside the main
programs (PW, and now CP) to plugin_#something# subroutines, which are
empty subroutines that can then be patched by the external modules.
Following what was done for PW (mostly by Layla and myself), I have now
modified CP to allow the use of plugins. In particular, I have inserted
in a few subroutines of CP a few calls to new plugin_#something#
subroutines, I have created this new empy files and I have added them to
the CPV/src/Makefile. Clearly, these modifications alone will/should not
change the main program in any sensible way, apart from making it more
ugly. Nonetheless, before commiting these changes, I would like to be
sure that no harm is done and that the other developers of CP are ok
with my modifications. At the bottom of this email I copy the diff of my
development versions with respect to the svn files, the main changes are
last, in the subroutine vofrho_x in file vofrho.f90. Please let me know
if you have any comment/suggestion/request, if no remarks are done, I
will commit what I have by the end of the week.
A few side notes:
1) I also created a plugin_utilities.f90 file which contains a few
subroutines that do some reciprocal-space calculations or are interfaces
for subroutines that do so (compute an electrostatic potential, a
gradient, forces, etc.). Although there are already subroutines that do
something similar, unfortunately their structures are not general enough
to be used by my modules and I had to create more general versions or
interfaces that could be called with less arguments. In PW this
subroutines were included in the appropriate files, (e.g. v_h_of_rho_r
inside PW/src/v_of_rho.f90 to compute a Hartree potential from a density
in real-space, or the external_gradient interface in
PW/src/grad_corr.f90 to compute a gradient without the need of
specifying reciprocal-space information). In CP this could also be done,
but I am not sure it is really useful, so I decided to put everything
inside a specific file. This way, it should be easier to clean it up or
remove it, in case no one will need it anymore.
2) While looking for subroutines to do reciprocal-space calculations, I
found the vofps_x and vofloc_x routines in potentials.f90 that are never
called by CP and that are potentially buggy (the loops over g vectors
run on the dense grid up to ngm, while rhops and vps are only defined on
the smooth grid up to ngms). Maybe they should be removed from the code
or fixed, if used by anyone.
3) Environ contains also the quantum-enthalpy and quantum-surface terms
developed by Matteo Cococcioni and co-workers and that are already
inside the CP code (vol_clu.f90 and related calls). In principles, it
would be possible to remove these parts from the code and only leave
them for Environ users.
Best,
Oliviero Andreussi
Senior Postdoctoral Associate
École Polytechnique Fédérale de Lausanne (EPFL) and
Università della Svizzera Italiana (USI) of Lugano, Switzerland
oliviero.andreussi at usi.ch
oliviero.andreussi at epfl.ch
Here is the list of empty, patchable, subroutines I plan to add to CPV/src/
? plugin_clean.f90
? plugin_init_ions.f90
? plugin_get_potential.f90
? plugin_print_info.f90
? plugin_add_potential.f90
? plugin_print_energies.f90
? plugin_energy.f90
? plugin_int_forces.f90
? plugin_init_cell.f90
? plugin_read_input.f90
? plugin_utilities.f90
? plugin_clock.f90
? plugin_init_base.f90
and here is the diff of the files I plan to commit with respect to SVN
updated now
===================================================================
--- cpr.f90 (revision 11775)
+++ cpr.f90 (working copy)
@@ -295,6 +295,10 @@
IF ( ( tfor .OR. tfirst ) .AND. tefield ) CALL efield_update( eigr )
IF ( ( tfor .OR. tfirst ) .AND. tefield2 ) CALL efield_update2(
eigr )
!
+ ! ... pass ions information to plugins
+ !
+ CALL plugin_init_ions( tau0 )
+ !
IF ( lda_plus_u ) then
! forceh ! Forces on ions due to Hubbard U
forceh=0.0d0
@@ -801,6 +805,8 @@
IF ( tefield ) CALL efield_update( eigr )
IF ( tefield2 ) CALL efield_update2( eigr )
!
+ CALL plugin_init_ions( tau0 )
+ !
lambdam = lambda
!
CALL move_electrons( nfi, tfirst, tlast, bg(:,1), bg(:,2),
bg(:,3),&
@@ -1128,6 +1134,8 @@
!
CALL print_clock( 'ALLTOALL' )
!
+ CALL plugin_clock()
+ !
CALL mp_report()
!
END SUBROUTINE terminate_run
===================================================================
--- fromscra.f90 (revision 11775)
+++ fromscra.f90 (working copy)
@@ -116,6 +116,10 @@
CALL phbox( taub, iverbosity, eigrb )
END IF
!
+ ! pass ions informations to plugins
+ !
+ CALL plugin_init_ions( tau0 )
+ !
! wfc initialization with random numbers
!
CALL wave_rand_init( cm_bgrp )
===================================================================
--- restart_sub.f90 (revision 11775)
+++ restart_sub.f90 (working copy)
@@ -155,6 +155,8 @@
IF ( tefield ) CALL efield_berry_setup( eigr, tau0 )
IF ( tefield2 ) CALL efield_berry_setup2( eigr, tau0 )
!
+ CALL plugin_init_ions( tau0 )
+ !
edft%eself = eself
!
IF( tzerop .or. tzeroe .or. tzeroc ) THEN
===================================================================
--- input.f90 (revision 11775)
+++ input.f90 (working copy)
@@ -708,6 +708,11 @@
! force pairing
force_pairing_ = force_pairing
+
+ ! ... having set all input keywords, read plugins' input file(s)
+
+ CALL plugin_read_input()
+
!
! ... the 'ATOMIC_SPECIES' card must be present, check it
@@ -1133,6 +1138,8 @@
!
! CALL sic_info() ! maybe useful
!
+ CALL plugin_print_info( )
+ !
IF(tefield) call efield_info( )
IF(tefield2) call efield_info2( )
===================================================================
--- init_run.f90 (revision 11775)
+++ init_run.f90 (working copy)
@@ -117,6 +117,10 @@
!
CALL init_dimensions()
!
+ ! ... initialization of plugin variables and arrays
+ !
+ CALL plugin_init_base()
+ !
! ... initialize atomic positions and cell
!
CALL init_geometry()
===================================================================
--- init.f90 (revision 11775)
+++ init.f90 (working copy)
@@ -419,5 +419,9 @@
!
call gcalb ( )
!
+ ! pass new cell parameters to plugins
+ !
+ CALL plugin_init_cell( )
+ !
return
end subroutine newinit_x
===================================================================
--- energies.f90 (revision 11775)
+++ energies.f90 (working copy)
@@ -197,6 +197,8 @@
IF( textfor ) WRITE( stdout, 16 ) eextfor
END IF
!
+ CALL plugin_print_energies()
+ !
1 FORMAT(6X,' total energy = ',F18.10,' Hartree
a.u.')
2 FORMAT(6X,' kinetic energy = ',F18.10,' Hartree
a.u.')
3 FORMAT(6X,' electrostatic energy = ',F18.10,' Hartree
a.u.')
===================================================================
--- stop_run.f90 (revision 11775)
+++ stop_run.f90 (working copy)
@@ -26,6 +26,8 @@
!
IF ( lconstrain ) CALL deallocate_constraint()
!
+ CALL plugin_clean()
+ !
CALL mp_global_end()
!
END SUBROUTINE stop_run
===================================================================
--- vofrho.f90 (revision 11775)
+++ vofrho.f90 (working copy)
@@ -62,6 +62,8 @@
USE tsvdw_module, ONLY: EtsvdW,UtsvdW,FtsvdW,HtsvdW
USE mp_global, ONLY: me_image
USE exx_module, ONLY: dexx_dh, exxalfa ! exx_wf related
+
+ USE plugin_variables, ONLY: plugin_etot
IMPLICIT NONE
!
@@ -143,6 +145,16 @@
!
if (abivol.or.abisur) call vol_clu(rhor,rhog,sfac,nfi)
!
+ ! compute plugin contributions to the potential, add it later
+ !
+ CALL plugin_get_potential(rhor,nfi)
+ !
+ ! compute plugin contributions to the energy
+ !
+ plugin_etot = 0.0_dp
+ !
+ CALL plugin_energy(rhor,plugin_etot)
+ !
ttsic = ( ABS( self_interaction ) /= 0 )
!
IF( ttsic ) ALLOCATE( self_vloc( ngm ) )
@@ -413,6 +425,11 @@
END IF
!
END IF
+ !
+ ! add plugin contributions to potential here...
+ !
+ CALL plugin_add_potential( rhor )
+ !
!
! rhor contains the xc potential in r-space
!
@@ -499,6 +516,11 @@
fion = fion + fion1
!fion=fion+FtsvdW
END IF
+ !
+ ! plugin patches on internal forces
+ !
+ CALL plugin_int_forces(fion)
+
END IF
DEALLOCATE( fion1 )
@@ -625,6 +647,10 @@
if (abivol) etot = etot + P_ext*volclu
if (abisur) etot = etot + Surf_t*surfclu
!
+ ! Add possible external contribution from plugins to the energy
+ !
+ etot = etot + plugin_etot
+ !
IF( tpre ) THEN
!
detot6 = dekin6 + dh6 + dps6 + dsr6
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