mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'develCG' into 'develop'
Refactoring of common code in QEHeat and CP's conjugate gradient routine See merge request QEF/q-e!1530
This commit is contained in:
giannozz
commit
c41432f842
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@ -12,7 +12,8 @@
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|||
rhor, rhog, rhos, rhoc, ei1, ei2, ei3, sfac, fion, ema0bg, becdr, &
|
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lambdap, lambda, nlam, vpot, c0, cm, phi, dbec,l_cprestart )
|
||||
|
||||
!! please see https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.64.1045
|
||||
!! please see https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.79.1337 (ensemble DFT)
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!! and https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.64.1045 (conjugate gradient)
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use kinds, only: dp
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use control_flags, only: tpre, iverbosity, tfor, tprnfor
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|
|
@ -56,7 +57,7 @@
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USE cp_main_variables, ONLY : idesc, drhor, drhog
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USE mp_global, ONLY: me_image, my_image_id, nbgrp
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USE fft_base, ONLY: dffts, dfftp
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use wave_gauge, only: project_parallel_gauge_2
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!
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implicit none
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@ -940,33 +941,11 @@
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!if required project c0 on previous manifold of occupied states
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!NOT IMPLEMENTED YET FOR ENSEMBLE DFT AND NSPIN==2
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!NOT IMPLEMENTED FOR US PSEUDOPOTENTIALS
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lambda_repl=0.d0
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do i = 1, nss
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do j = 1, nss
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ii = i + istart - 1
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jj = j + istart - 1
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do ig = 1, ngw
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lambda_repl( i, j ) = lambda_repl( i, j ) + &
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2.d0 * DBLE( CONJG( c0old( ig, ii ) ) * c0( ig, jj) )
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enddo
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if( gstart == 2 ) then
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lambda_repl( i, j ) = lambda_repl( i, j ) - &
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DBLE( CONJG( c0old( 1, ii ) ) * c0( 1, jj ) )
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endif
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enddo
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enddo
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CALL mp_sum( lambda_repl, intra_bgrp_comm )
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cm(:,:)=c0(:,:)
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c0=(0.d0,0.d0)
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do i=1,nss
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do j=1,nss
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c0(1:ngw,i)=c0(1:ngw,i)+lambda_repl(i,j)*cm(1:ngw,j)
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enddo
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enddo
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call project_parallel_gauge_2(c0old, cm, c0, &
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nss, ngw, ngw,gstart)
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call calbec (nbsp,betae,c0,bec)
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CALL gram_bgrp( betae, bec, nkb, c0, ngw )
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call calbec(nbsp, betae,c0,bec)
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|
|
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|
|
@ -29,6 +29,7 @@ cg_sub.o : ../../Modules/ions_base.o
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cg_sub.o : ../../Modules/kind.o
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cg_sub.o : ../../Modules/mp_global.o
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cg_sub.o : ../../Modules/recvec.o
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cg_sub.o : ../../Modules/wave_gauge.o
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cg_sub.o : ../../UtilXlib/mp.o
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cg_sub.o : ../../upflib/uspp.o
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cg_sub.o : cg.o
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|
|
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|
|
@ -37,7 +37,7 @@
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IMPLICIT NONE
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! input
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REAL(DP), INTENT(IN) :: rhovan(nhm*(nhm+1)/2,nat,nspin)
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REAL(DP) vr(dfftp%nnr,nspin)
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||||
REAL(DP), INTENT(IN) :: vr(dfftp%nnr,nspin)
|
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LOGICAL, INTENT(IN) :: tprint
|
||||
! output
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REAL(DP) fion(3,nat)
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|
|
|
|||
|
|
@ -93,6 +93,7 @@ set(src_modules
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|||
wyckoff.f90
|
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wypos.f90
|
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zvscal.f90
|
||||
wave_parallel.f90
|
||||
# list of subroutines and functions (not modules) previously found in flib/
|
||||
atom_weight.f90
|
||||
capital.f90
|
||||
|
|
|
|||
|
|
@ -102,7 +102,8 @@ fox_init_module.o \
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|||
xsf.o \
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||||
wyckoff.o \
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wypos.o \
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||||
zvscal.o
|
||||
zvscal.o \
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||||
wave_gauge.o
|
||||
|
||||
# list of subroutines and functions (not modules) previously found in flib/
|
||||
|
||||
|
|
|
|||
|
|
@ -395,6 +395,9 @@ wannier_gw.o : io_global.o
|
|||
wannier_gw.o : kind.o
|
||||
wannier_gw.o : recvec.o
|
||||
wannier_new.o : kind.o
|
||||
wave_gauge.o : ../UtilXlib/mp.o
|
||||
wave_gauge.o : kind.o
|
||||
wave_gauge.o : mp_pools.o
|
||||
wavefunctions.o : kind.o
|
||||
wavefunctions_gpu.o : wavefunctions.o
|
||||
wgauss.o : constants.o
|
||||
|
|
|
|||
|
|
@ -0,0 +1,155 @@
|
|||
!
|
||||
! Copyright (C) 2001-2021 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 .
|
||||
!
|
||||
!
|
||||
!-----------------------------------------------------------------------
|
||||
|
||||
MODULE wave_gauge
|
||||
! this module contains routines that are used to compute the numerical
|
||||
! derivative of the wavefunctions fixing a particular gauge
|
||||
|
||||
USE kinds, ONLY: DP
|
||||
implicit none
|
||||
|
||||
|
||||
contains
|
||||
|
||||
subroutine compute_dot_evc_parallel_gauge(t_minus, t_zero, t_plus, dot_evc, nbnd, npw, npwx, gstart)
|
||||
! compute the numerical derivative using the wavefunctions computed at t-dt/2, t, t+dt/2
|
||||
! in the parallel transport gauge
|
||||
|
||||
integer, intent(in) :: nbnd, npw, npwx, gstart
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COMPLEX(DP), intent(inout) :: dot_evc(:, :)
|
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complex(dp), intent(in) :: t_minus(:,:), t_zero(:,:), t_plus(:,:)
|
||||
|
||||
dot_evc=(0.0_dp, 0.0_dp)
|
||||
call project_parallel_gauge(t_minus, t_zero, t_plus, dot_evc, nbnd, npw, npwx, gstart, 1.0_dp,&
|
||||
.true., .true.)
|
||||
|
||||
end subroutine
|
||||
|
||||
subroutine project_parallel_gauge_2(t_minus, t_zero, t_zero_proj , nbnd, npw, npwx, gstart)
|
||||
! project t_zero over the manifold of t_minus in the parallel transport gauge.
|
||||
! Do not project over the not occupied manifold
|
||||
|
||||
integer, intent(in) :: nbnd, npw, npwx, gstart
|
||||
COMPLEX(DP), intent(inout) :: t_zero_proj(:,:)
|
||||
complex(dp), intent(in) :: t_minus(:, :), t_zero(:,:)
|
||||
complex(dp), allocatable :: dummy(:,:)
|
||||
|
||||
t_zero_proj=0.0_dp
|
||||
call project_parallel_gauge(t_zero, t_minus, dummy, t_zero_proj, nbnd, npw, npwx,&
|
||||
gstart, -1.0_dp, .false., .false. )
|
||||
|
||||
end subroutine
|
||||
|
||||
subroutine project_parallel_gauge(t_minus, t_zero, t_plus, dot_evc, nbnd, npw, npwx, gstart, &
|
||||
factor, use_t_plus, project_conduction)
|
||||
!! implemented only in the plain dft norm conserving pseudopotential case
|
||||
!! let P be the projector over the occupied manifold space:
|
||||
!! P = \sum_v |c_v><c_v|
|
||||
!! then (no surprise)
|
||||
!! |c> = P |c>
|
||||
!! doing a time derivative:
|
||||
!! \dot |c> = \dot P |c> + P \dot |c>
|
||||
!! the parallel transport gauge fixes P \dot |c> to zero (the derivative
|
||||
!! has no components over the occupied space). \dot P can be computed numerically
|
||||
!! using wavefunctions that possibly have different gauges.
|
||||
!! Then, to make sure that there are no components over the occupied space,
|
||||
!! a projector over the conduction band is added if project_conduction is .true.:
|
||||
!!
|
||||
!! (1-P) \dot P |c>
|
||||
!!
|
||||
!! t_minus, t_zero, t_plus are the wavefunctions. t_minus and t_plus are separated by a time dt
|
||||
!! t_zero is computed in the middle. The gauge of the result is the same of t_zero.
|
||||
!! This works also if you put t_zero = t_minus or t_zero = t_plus (be careful to the gauge!).
|
||||
!! This routine adds \dot |c>*dt*factor (the derivative multiplied by dt multiplied by the specified factor)
|
||||
!! to the output array dot_evc with the gauge of t_zero. Gauges of t_minus and t_plus should not enter the
|
||||
!! result and can be arbitrary. If use_t_plus is false, t_plus = t_zero is assumed and some cpu time
|
||||
!! is saved. If project_conduction is true the (1-P) projector is computed, and this involves an additional
|
||||
!! matrix-matrix product with dimensions nbnd x nbnd
|
||||
use mp, only: mp_sum
|
||||
USE mp_pools, ONLY: intra_pool_comm
|
||||
|
||||
integer, intent(in) :: nbnd, npw, npwx, gstart
|
||||
COMPLEX(DP), intent(inout) :: dot_evc(:, :)
|
||||
complex(dp), intent(in) :: t_minus(:,:), t_zero(:,:), t_plus(:,:)
|
||||
real(dp), intent(in) :: factor
|
||||
logical, intent(in) :: use_t_plus, project_conduction
|
||||
|
||||
real(DP), allocatable :: sa(:,:), ssa(:,:), sb(:,:), ssb(:,:)
|
||||
complex(dp) :: tmp
|
||||
integer :: ibnd, jbnd, ig
|
||||
|
||||
|
||||
allocate(sb(nbnd, nbnd))
|
||||
! \dot P |c> =
|
||||
! computed sa_ij = < t_plus_i, t_zero_j >, sb_ij = < t_minus_i, t_zero_j >
|
||||
! remove contribution at G=0 due to c(-g)*=c(g), and only half vector is stored
|
||||
! (gamma trick)
|
||||
! sa is the identity if 2 points are used (t_plus==t_zero)
|
||||
if (use_t_plus) then
|
||||
allocate(sa(nbnd, nbnd))
|
||||
call dgemm('T', 'N', nbnd, nbnd, 2*npw, 2.d0, t_plus, 2*npwx, t_zero, 2*npwx, 0.d0, sa, nbnd)
|
||||
end if
|
||||
call dgemm('T', 'N', nbnd, nbnd, 2*npw, 2.d0, t_minus, 2*npwx, t_zero, 2*npwx, 0.d0, sb, nbnd)
|
||||
if (gstart == 2) then
|
||||
do ibnd = 1, nbnd
|
||||
do jbnd = 1, nbnd
|
||||
if (use_t_plus) &
|
||||
sa(ibnd, jbnd) = sa(ibnd, jbnd) - dble(conjg(t_plus(1, ibnd))*t_zero(1, jbnd))
|
||||
sb(ibnd, jbnd) = sb(ibnd, jbnd) - dble(conjg(t_minus(1, ibnd))*t_zero(1, jbnd))
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
call mp_sum(sb, intra_pool_comm)
|
||||
if (use_t_plus) &
|
||||
call mp_sum(sa, intra_pool_comm)
|
||||
|
||||
! compute scalar products that appear due to the ( 1 - P ) projector over
|
||||
! the empty bands, that are
|
||||
! ssa = sa ^ 2 and ssb = sb ^ 2. The gauge cancels out here
|
||||
if (project_conduction) then
|
||||
allocate(ssb(nbnd, nbnd))
|
||||
if (use_t_plus) then
|
||||
allocate(ssa(nbnd, nbnd))
|
||||
call dgemm('T', 'N', nbnd, nbnd, nbnd, 1.d0, sa, nbnd, sa, nbnd, 0.d0, ssa, nbnd)
|
||||
end if
|
||||
call dgemm('T', 'N', nbnd, nbnd, nbnd, 1.d0, sb, nbnd, sb, nbnd, 0.d0, ssb, nbnd)
|
||||
end if
|
||||
! compute final projection
|
||||
do ibnd = 1, nbnd
|
||||
do jbnd = 1, nbnd
|
||||
do ig = 1, npw
|
||||
tmp=0.0_dp
|
||||
tmp = tmp - t_minus(ig, jbnd)*sb(jbnd, ibnd)
|
||||
if (use_t_plus) then
|
||||
tmp = tmp + t_plus(ig, jbnd)*sa(jbnd, ibnd)
|
||||
endif
|
||||
if (project_conduction) then
|
||||
if (use_t_plus)&
|
||||
tmp = tmp - t_zero(ig, jbnd)*ssa(ibnd, jbnd)
|
||||
tmp = tmp + t_zero(ig, jbnd)*ssb(ibnd, jbnd)
|
||||
endif
|
||||
|
||||
dot_evc(ig, ibnd) = dot_evc(ig, ibnd) + factor*tmp
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
if (project_conduction) then
|
||||
deallocate(ssb)
|
||||
if (use_t_plus)&
|
||||
deallocate(ssa)
|
||||
end if
|
||||
if (use_t_plus)&
|
||||
deallocate(sa)
|
||||
deallocate(sb)
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
end module
|
||||
|
|
@ -301,6 +301,29 @@ input_description -distribution {Quantum Espresso} -package QEHeat -program all_
|
|||
You may want to specify startingwfc = 'random' in the ELECTRONS namelist.
|
||||
}
|
||||
}
|
||||
var n_workers -type INTEGER {
|
||||
default { 0 }
|
||||
info {
|
||||
The calculation over all the trajectory is splitted in @ref n_workers chunks. Then to run the code over all
|
||||
the trajectory you must run @ref n_workers input files each one with a different @ref worker_id,
|
||||
from 0 to @ref n_workers - 1 . Those inputs can run at the same time in the same folder. The @ref worker_id
|
||||
will be appended to the outdir folder and to the @ref file_output input variables, so you can safely run all
|
||||
the inputs in the same directory at the same time.
|
||||
}
|
||||
}
|
||||
var worker_id -type INTEGER {
|
||||
default { 0 }
|
||||
info {
|
||||
See @ref n_workers variable
|
||||
}
|
||||
}
|
||||
var continue_not_converged -type LOGICAL {
|
||||
default { .false. }
|
||||
info {
|
||||
If it is not possible to find a ground state for a given frame of the trajectory, go to the next one.
|
||||
You will not find this step in the output file(s).
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -58,7 +58,7 @@
|
|||
<p><a href="#idm3">INTRODUCTION</a></p>
|
||||
<p><a href="#idm35">&ENERGY_CURRENT</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm36">delta_t</a> | <a href="#idm39">file_output</a> | <a href="#idm46">trajdir</a> | <a href="#idm52">vel_input_units</a> | <a href="#idm58">eta</a> | <a href="#idm61">n_max</a> | <a href="#idm64">first_step</a> | <a href="#idm68">last_step</a> | <a href="#idm72">step_mul</a> | <a href="#idm77">step_rem</a> | <a href="#idm82">ethr_small_step</a> | <a href="#idm86">ethr_big_step</a> | <a href="#idm89">restart</a> | <a href="#idm94">subtract_cm_vel</a> | <a href="#idm97">add_i_current_b</a> | <a href="#idm100">save_dvpsi</a> | <a href="#idm103">re_init_wfc_1</a> | <a href="#idm106">re_init_wfc_2</a> | <a href="#idm110">re_init_wfc_3</a> | <a href="#idm113">three_point_derivative</a> | <a href="#idm118">n_repeat_every_step</a>
|
||||
<a href="#idm36">delta_t</a> | <a href="#idm39">file_output</a> | <a href="#idm46">trajdir</a> | <a href="#idm52">vel_input_units</a> | <a href="#idm58">eta</a> | <a href="#idm61">n_max</a> | <a href="#idm64">first_step</a> | <a href="#idm68">last_step</a> | <a href="#idm72">step_mul</a> | <a href="#idm77">step_rem</a> | <a href="#idm82">ethr_small_step</a> | <a href="#idm86">ethr_big_step</a> | <a href="#idm89">restart</a> | <a href="#idm94">subtract_cm_vel</a> | <a href="#idm97">add_i_current_b</a> | <a href="#idm100">save_dvpsi</a> | <a href="#idm103">re_init_wfc_1</a> | <a href="#idm106">re_init_wfc_2</a> | <a href="#idm110">re_init_wfc_3</a> | <a href="#idm113">three_point_derivative</a> | <a href="#idm118">n_repeat_every_step</a> | <a href="#idm123">n_workers</a> | <a href="#idm132">worker_id</a> | <a href="#idm136">continue_not_converged</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
|
|
@ -550,6 +550,56 @@ is written with some statistics. Note that if you don't specify at least <a href
|
|||
You may want to specify startingwfc = 'random' in the ELECTRONS namelist.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm123"></a><a name="n_workers"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_workers</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The calculation over all the trajectory is splitted in <a href="#n_workers">n_workers</a> chunks. Then to run the code over all
|
||||
the trajectory you must run <a href="#n_workers">n_workers</a> input files each one with a different <a href="#worker_id">worker_id</a>,
|
||||
from 0 to <a href="#n_workers">n_workers</a> - 1 . Those inputs can run at the same time in the same folder. The <a href="#worker_id">worker_id</a>
|
||||
will be appended to the outdir folder and to the <a href="#file_output">file_output</a> input variables, so you can safely run all
|
||||
the inputs in the same directory at the same time.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm132"></a><a name="worker_id"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">worker_id</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
See <a href="#n_workers">n_workers</a> variable
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm136"></a><a name="continue_not_converged"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">continue_not_converged</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
If it is not possible to find a ground state for a given frame of the trajectory, go to the next one.
|
||||
You will not find this step in the output file(s).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></tbody></table></td></tr>
|
||||
</table>
|
||||
|
|
|
|||
|
|
@ -341,6 +341,35 @@ NAMELIST: &ENERGY_CURRENT
|
|||
You may want to specify startingwfc = 'random' in the ELECTRONS namelist.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: n_workers
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: The calculation over all the trajectory is splitted in "n_workers" chunks. Then to run the code over all
|
||||
the trajectory you must run "n_workers" input files each one with a different "worker_id",
|
||||
from 0 to "n_workers" - 1 . Those inputs can run at the same time in the same folder. The "worker_id"
|
||||
will be appended to the outdir folder and to the "file_output" input variables, so you can safely run all
|
||||
the inputs in the same directory at the same time.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: worker_id
|
||||
|
||||
Type: INTEGER
|
||||
Default: 0
|
||||
Description: See "n_workers" variable
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: continue_not_converged
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: If it is not possible to find a ground state for a given frame of the trajectory, go to the next one.
|
||||
You will not find this step in the output file(s).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -314,5 +314,31 @@ is written with some statistics. Note that if you don't specify at least <r
|
|||
You may want to specify startingwfc = 'random' in the ELECTRONS namelist.
|
||||
</info>
|
||||
</var>
|
||||
<var name="n_workers" type="INTEGER" >
|
||||
<default> 0
|
||||
</default>
|
||||
<info>
|
||||
The calculation over all the trajectory is splitted in <ref>n_workers</ref> chunks. Then to run the code over all
|
||||
the trajectory you must run <ref>n_workers</ref> input files each one with a different <ref>worker_id</ref>,
|
||||
from 0 to <ref>n_workers</ref> - 1 . Those inputs can run at the same time in the same folder. The <ref>worker_id</ref>
|
||||
will be appended to the outdir folder and to the <ref>file_output</ref> input variables, so you can safely run all
|
||||
the inputs in the same directory at the same time.
|
||||
</info>
|
||||
</var>
|
||||
<var name="worker_id" type="INTEGER" >
|
||||
<default> 0
|
||||
</default>
|
||||
<info>
|
||||
See <ref>n_workers</ref> variable
|
||||
</info>
|
||||
</var>
|
||||
<var name="continue_not_converged" type="LOGICAL" >
|
||||
<default> .false.
|
||||
</default>
|
||||
<info>
|
||||
If it is not possible to find a ground state for a given frame of the trajectory, go to the next one.
|
||||
You will not find this step in the output file(s).
|
||||
</info>
|
||||
</var>
|
||||
</namelist>
|
||||
</input_description>
|
||||
|
|
|
|||
|
|
@ -1,45 +1,39 @@
|
|||
# INSTALLATION OVERVIEW
|
||||
###
|
||||
#### Before running the examples, you need to be sure that QEHeat is installed.
|
||||
#### To compile, we suggest the following procedure. As usual in a QuantumEspresso installation, enter the distribution folder and run autoconf :
|
||||
####
|
||||
#### > ./configure
|
||||
####
|
||||
#### Than from the distribution folder:
|
||||
####
|
||||
#### > make all_currents
|
||||
####
|
||||
#### This should produce in a single shot the executables pw.x and all_currents.x, the executable for QEHeat, in the respective src and bin folders.
|
||||
####
|
||||
#### TROUBLESHOOT:
|
||||
#### If problems occurs, we suggest to enter the main folder of the distribution and compile only pw.x independently:
|
||||
####
|
||||
#### > make clean
|
||||
#### > make veryclean
|
||||
#### > ./configure
|
||||
#### > make pw
|
||||
####
|
||||
#### This way one can recognize if the problem comes from compiling QEHeat or the standard QuantumEspresso distribution.
|
||||
####
|
||||
~
|
||||
|
||||
Before running the examples, you need to be sure that QEHeat is installed.
|
||||
To compile, we suggest the following procedure. As usual in a QuantumEspresso installation, enter the distribution folder and run autoconf :
|
||||
|
||||
```
|
||||
> ./configure
|
||||
```
|
||||
|
||||
Than from the distribution folder:
|
||||
|
||||
```
|
||||
> make all_currents
|
||||
```
|
||||
|
||||
This will produce the executable `all_currents.x`, the executable for QEHeat, in the respective src and bin folders.
|
||||
|
||||
|
||||
# EXAMPLES
|
||||
###
|
||||
#### See also ../../Doc/INPUT_ALL_CURRENTS.html for a description of the inputs.
|
||||
#### To run an example, enter in the respective trajectory and execute the script run_example.sh. Modify it if necessary.
|
||||
#### In general, running a Qeheat calculation just needs the execution of the command: all_currents.x -in input_energycurrent ,
|
||||
#### after the input file has been prepared.
|
||||
####
|
||||
#### Each example comes with a reference folder where the output files can be compared with the ones produced by a new installation/run.
|
||||
#### Pseudopotentials can be downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv/
|
||||
#### For the examples, the following pseudos were used:
|
||||
#### H_HSCV_PBE-1.0.upf, O_HSCV_PBE-1.0.upf, O_ONCV_PBE-1.0.upf, Si_ONCV_PBE-1.1.upf
|
||||
#### , which should be present in a folder examples/pseudo
|
||||
####
|
||||
#### Example 1 and 2 need a parallel installation to finish in a reasonable time. Example 1 was run in the reference calculation on 4 cores and Example 2 on 12.
|
||||
####
|
||||
#### Example 3 can be easily run on a single core (serial) installation. Note that Example 3 requires the program cp.x to be installed.
|
||||
#### If this is not the case, you can enter the distribution folder and run "make cp"
|
||||
|
||||
See also `../Doc/INPUT_ALL_CURRENTS.html` for a description of the inputs.
|
||||
To run an example, enter in the respective trajectory and execute the script `run_example.sh`. Modify it if necessary.
|
||||
In general, running a Qeheat calculation just needs the execution of the command:
|
||||
`all_currents.x -in input_energycurrent` ,
|
||||
after the input file has been prepared.
|
||||
|
||||
Each example comes with a reference folder where the output files can be compared with the ones produced by a new installation/run.
|
||||
Pseudopotentials can be downloaded from [http://www.quantum-simulation.org/potentials/sg15_oncv/]()
|
||||
For the examples, the following pseudos were used:
|
||||
H_HSCV_PBE-1.0.upf, O_HSCV_PBE-1.0.upf, O_ONCV_PBE-1.0.upf, Si_ONCV_PBE-1.1.upf
|
||||
, which should be present in the folder `pseudo`
|
||||
|
||||
Example 1 and 2 need a parallel installation to finish in a reasonable time. Example 1 was run in the reference calculation on 4 cores and Example 2 on 12.
|
||||
|
||||
Example 3 can be easily run on a single core (serial) installation. Note that Example 3 requires the program `cp.x` to be installed, for example with `make cp`
|
||||
from the main distribution folder.
|
||||
|
||||
|
||||
|
||||
|
|
@ -73,7 +67,7 @@ Only file_output.dat needs to be used to evaluate the thermal conductivity coeff
|
|||
- `file_output` : this reports the total energy current divided in individual components, if a more specific analysis is needed. This file is mainly thought for development purposes.
|
||||
|
||||
`file_output.dat` comes with a header specifying the output units. The same units are used in the more detailed current decomposion given in `file_output`.
|
||||
See also the description ../../Doc/INPUT_ALL_CURRENTS.html
|
||||
See also the description ../Doc/INPUT_ALL_CURRENTS.html
|
||||
|
||||
|
||||
|
||||
|
|
@ -124,7 +118,7 @@ This example requires the program cp.x to be installed. If this is not the case,
|
|||
|
||||
Note that the trajectory produced by cp.x will be probably different due to the stochasticity inherent in the Car-Parrinello molecular dynamics simulation. For exact comparison
|
||||
with a novel installation one can substitute `trajdir='reference/traj/cp'` and comment in the run_example_water script the call to cp.x. This way the files produced by `file_output`
|
||||
should be comparable with the reference.
|
||||
should be comparable with the reference, up to numerical noise that is always present in the finite difference derivative with non perfectly converged wavefunctions.
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -13,8 +13,9 @@
|
|||
! implements Marcolongo, Umari, and Baroni, Nat. Phys. 12, 80 (2016)
|
||||
! details of the original implementation are described in
|
||||
!
|
||||
! Marcolongo, Bertossa, Tisi and Baroni
|
||||
! https://arxiv.org/abs/2104.06383 (2021)
|
||||
! Marcolongo, Bertossa, Tisi and Baroni, Computer Physics Communications, 269, 108090 (2021)
|
||||
! https://doi.org/10.1016/j.cpc.2021.108090
|
||||
! https://arxiv.org/abs/2104.06383
|
||||
!-----------------------------------------------------------------------
|
||||
|
||||
program all_currents
|
||||
|
|
@ -38,9 +39,11 @@ program all_currents
|
|||
use wavefunctions, only: evc
|
||||
use wvfct, only: nbnd, npwx, npw
|
||||
use kinds, only: dp
|
||||
|
||||
! utilities to read the cp.x produced trajectory
|
||||
use cpv_traj, only: cpv_trajectory, &
|
||||
cpv_trajectory_initialize, cpv_trajectory_deallocate
|
||||
|
||||
use dynamics_module, only: vel
|
||||
use ions_base, ONLY: tau, tau_format, nat
|
||||
USE control_flags, ONLY: ethr
|
||||
|
|
@ -55,8 +58,11 @@ program all_currents
|
|||
USE read_input, ONLY: read_input_file
|
||||
USE command_line_options, ONLY: input_file_, command_line, ndiag_, nimage_
|
||||
USE check_stop, ONLY: check_stop_init
|
||||
|
||||
!from ../Modules/read_input.f90
|
||||
USE read_namelists_module, ONLY: read_namelists
|
||||
|
||||
use input_parameters, only : outdir
|
||||
USE read_cards_module, ONLY: read_cards
|
||||
use averages, only: online_average, online_average_init
|
||||
|
||||
|
|
@ -72,7 +78,6 @@ program all_currents
|
|||
use wvfct, ONLY: g2kin, et
|
||||
use fft_base, only: dffts
|
||||
use atom, only: rgrid
|
||||
|
||||
! testing only!!!
|
||||
use test_h_psi, only: init_test
|
||||
|
||||
|
|
@ -102,7 +107,9 @@ program all_currents
|
|||
CHARACTER(len=256) :: file_output, trajdir = ''
|
||||
type(online_average) :: ave_cur
|
||||
real(kind=DP) ::delta_t, ethr_small_step, ethr_big_step
|
||||
integer :: first_step, last_step, step_mul, step_rem, n_repeat_every_step
|
||||
integer :: first_step, last_step, step_mul, step_rem, n_workers, worker_id, &
|
||||
n_repeat_every_step, n_digit, &
|
||||
first_s_chunk, last_s_chunk, steps_per_chunk
|
||||
logical :: restart ! if true try to read last calculated step from output and set first_step
|
||||
logical :: subtract_cm_vel ! if true do velocity renormalization
|
||||
logical :: re_init_wfc_1 = .false., re_init_wfc_2 = .false. ! initialize again evc before scf step number 1 or 2
|
||||
|
|
@ -112,9 +119,9 @@ program all_currents
|
|||
! note: i_current_b is proportional to the ionic velocities. In principle is not needed to calculate the thermal
|
||||
! conductivity since it does not influence the final result. It is implemented only for a cubic cell.
|
||||
|
||||
character(len=256) :: vel_input_units = 'PW'
|
||||
character(len=256) :: vel_input_units = 'PW', worker_id_char, format_string
|
||||
logical :: ec_test, hpsi_test ! activates tests for debugging purposes
|
||||
|
||||
logical :: continue_not_converged ! don't stop the calculation if a step does not converge
|
||||
!from ../PW/src/pwscf.f90
|
||||
include 'laxlib.fh'
|
||||
|
||||
|
|
@ -127,12 +134,19 @@ program all_currents
|
|||
CALL environment_start('QEHeat')
|
||||
call start_clock('all_currents')
|
||||
IF (ionode) THEN
|
||||
write (*,*) 'This code implements Marcolongo, A., Umari, P. and Baroni, S'
|
||||
write (*,*) ' Nature Phys 12, 80-84 (2016). https://doi.org/10.1038/nphys3509'
|
||||
write (*,*) ''
|
||||
write (*,*) 'The details of the implementation are described in'
|
||||
write (*,*) ' Marcolongo, Bertossa, Tisi, Baroni,'
|
||||
write (*,*) ' https://arxiv.org/abs/2104.06383 (2021)'
|
||||
write (*,*) '============================================================'
|
||||
write (*,*) '============================================================'
|
||||
write (*,*) ' This code implements Marcolongo, A., Umari, P. and Baroni, S'
|
||||
write (*,*) ' Nature Phys 12, 80-84 (2016). https://doi.org/10.1038/nphys3509'
|
||||
write (*,*) ''
|
||||
write (*,*) ' The details of the implementation are described in'
|
||||
write (*,*) ' Marcolongo, Bertossa, Tisi and Baroni'
|
||||
write (*,*) ' Computer Physics Communications, 269, 108090 (2021)'
|
||||
write (*,*) ' https://doi.org/10.1016/j.cpc.2021.108090'
|
||||
write (*,*) ' https://arxiv.org/abs/2104.06383'
|
||||
write (*,*) '============================================================'
|
||||
write (*,*) '============================================================'
|
||||
write (*,*) ''
|
||||
CALL input_from_file()
|
||||
! all_currents input
|
||||
|
|
@ -145,16 +159,45 @@ program all_currents
|
|||
step_rem, ec_test, add_i_current_b, &
|
||||
save_dvpsi, re_init_wfc_1, re_init_wfc_2, &
|
||||
re_init_wfc_3, three_point_derivative, &
|
||||
n_repeat_every_step, hpsi_test)
|
||||
n_repeat_every_step, hpsi_test, &
|
||||
n_workers, worker_id, &
|
||||
continue_not_converged)
|
||||
!if the problem is parallelized simply by running many times the code over the same trajectory
|
||||
!with a different starting and ending timestep you can use the n_worker and the worker_id variables
|
||||
!
|
||||
! if n_workers > 0, append worker_id to file_output
|
||||
! set first/last step accordingly
|
||||
! append worker_id to outdir
|
||||
if (n_workers>0 ) then
|
||||
if (worker_id >= n_workers .or. worker_id<0) then
|
||||
call errore ('all_currents', 'worker_id must be one of 0, 1, ..., n_workers-1')
|
||||
end if
|
||||
n_digit = floor(log10(real(n_workers+1)))
|
||||
write (format_string, '(A2,I1,A1)') "(I",n_digit, ")"
|
||||
|
||||
write (worker_id_char, format_string) worker_id
|
||||
file_output=trim(file_output) // '.'//trim(worker_id_char)
|
||||
! calculate first step / last step for the chunk
|
||||
steps_per_chunk = (last_step-first_step + 1)/n_workers
|
||||
if (steps_per_chunk < 0) call errore('all_currents', 'last_step must be greater than first_step',1)
|
||||
if (steps_per_chunk == 0 ) then
|
||||
steps_per_chunk = 1
|
||||
write(*,*) 'WARNING: n_workers is too high: some chunks will have no work'
|
||||
end if
|
||||
first_s_chunk = first_step + steps_per_chunk*worker_id
|
||||
if (worker_id < n_workers - 1 ) then
|
||||
last_s_chunk = first_step + steps_per_chunk*(worker_id+1)
|
||||
else
|
||||
last_s_chunk = last_step
|
||||
end if
|
||||
|
||||
write (*,*) 'This worker has steps from ', first_s_chunk, ' to ', last_s_chunk
|
||||
first_step=first_s_chunk
|
||||
last_step=last_s_chunk - 1
|
||||
|
||||
end if
|
||||
|
||||
endif
|
||||
! PW input
|
||||
call read_namelists('PW', 5)
|
||||
call read_cards('PW', 5)
|
||||
|
||||
call check_input()
|
||||
|
||||
call mp_barrier(intra_pool_comm)
|
||||
call bcast_all_current_namelist( &
|
||||
delta_t, &
|
||||
file_output, trajdir, vel_input_units, &
|
||||
|
|
@ -164,7 +207,21 @@ program all_currents
|
|||
step_rem, ec_test, add_i_current_b, &
|
||||
save_dvpsi, re_init_wfc_1, re_init_wfc_2, &
|
||||
re_init_wfc_3, three_point_derivative, &
|
||||
n_repeat_every_step, hpsi_test)
|
||||
n_repeat_every_step, hpsi_test, &
|
||||
n_workers, worker_id, &
|
||||
continue_not_converged)
|
||||
! PW input
|
||||
call read_namelists('PW', 5)
|
||||
if (n_workers>0 ) then
|
||||
CALL mp_bcast(worker_id_char, ionode_id, world_comm)
|
||||
outdir = trim(outdir) //trim(worker_id_char)
|
||||
endif
|
||||
|
||||
call read_cards('PW', 5)
|
||||
|
||||
call check_input()
|
||||
|
||||
call mp_barrier(intra_pool_comm)
|
||||
if (vel_input_units == 'CP') then ! atomic units of cp are different
|
||||
vel_factor = 2.0_dp
|
||||
if (ionode) &
|
||||
|
|
@ -274,8 +331,12 @@ program all_currents
|
|||
call sum_band()
|
||||
end if
|
||||
ethr = ethr_big_step
|
||||
call run_pwscf(exit_status)
|
||||
if (exit_status /= 0) goto 100 !shutdown everything and exit
|
||||
call run_electrons(exit_status, continue_not_converged)
|
||||
if (exit_status == 2 .and. continue_not_converged) then
|
||||
continue
|
||||
else if (exit_status /= 0) then
|
||||
goto 100 !shutdown everything and exit
|
||||
end if
|
||||
!save evc, tau and vel for t-dt
|
||||
call scf_result_set_from_global_variables(scf_all%t_minus)
|
||||
if (three_point_derivative) then
|
||||
|
|
@ -285,9 +346,13 @@ program all_currents
|
|||
call sum_band()
|
||||
end if
|
||||
ethr = ethr_small_step
|
||||
call run_pwscf(exit_status)
|
||||
call run_electrons(exit_status, continue_not_converged)
|
||||
!evc_due = evc
|
||||
if (exit_status /= 0) goto 100 !shutdown everything and exit
|
||||
if (exit_status == 2 .and. continue_not_converged) then
|
||||
continue
|
||||
else if (exit_status /= 0) then
|
||||
goto 100 !shutdown everything and exit
|
||||
end if
|
||||
!save evc, tau and vel for t
|
||||
call scf_result_set_from_global_variables(scf_all%t_zero)
|
||||
if (hpsi_test) &
|
||||
|
|
@ -311,8 +376,12 @@ program all_currents
|
|||
call sum_band()
|
||||
end if
|
||||
ethr = ethr_small_step
|
||||
call run_pwscf(exit_status)
|
||||
if (exit_status /= 0) goto 100 !shutdown everything and exit
|
||||
call run_electrons(exit_status, continue_not_converged)
|
||||
if (exit_status == 2 .and. continue_not_converged) then
|
||||
continue
|
||||
else if (exit_status /= 0) then
|
||||
goto 100 !shutdown everything and exit
|
||||
end if
|
||||
!save evc, tau and vel for t+dt
|
||||
call scf_result_set_from_global_variables(scf_all%t_plus)
|
||||
|
||||
|
|
@ -476,7 +545,9 @@ contains
|
|||
step_rem, ec_test, add_i_current_b, &
|
||||
save_dvpsi, re_init_wfc_1, re_init_wfc_2, &
|
||||
re_init_wfc_3, three_point_derivative, &
|
||||
n_repeat_every_step, hpsi_test)
|
||||
n_repeat_every_step, hpsi_test, &
|
||||
n_workers, worker_id, &
|
||||
continue_not_converged)
|
||||
use io_global, ONLY: stdout, ionode, ionode_id
|
||||
implicit none
|
||||
integer, intent(in) :: iunit
|
||||
|
|
@ -484,7 +555,8 @@ contains
|
|||
logical, intent(inout) :: save_dvpsi
|
||||
CHARACTER(len=256), intent(inout) :: file_output, trajdir
|
||||
real(kind=DP), intent(inout) ::delta_t, ethr_small_step, ethr_big_step
|
||||
integer, intent(inout) :: first_step, last_step, step_mul, step_rem, n_repeat_every_step
|
||||
integer, intent(inout) :: first_step, last_step, step_mul, step_rem, n_repeat_every_step, &
|
||||
n_workers, worker_id
|
||||
logical, intent(inout) :: restart
|
||||
logical, intent(inout) :: subtract_cm_vel
|
||||
logical, intent(inout) :: re_init_wfc_1, re_init_wfc_2
|
||||
|
|
@ -494,7 +566,7 @@ contains
|
|||
character(len=256), intent(inout) :: vel_input_units
|
||||
logical, intent(inout) :: ec_test, hpsi_test ! activates tests for debugging purposes
|
||||
integer, intent(out) :: n_max
|
||||
|
||||
logical, intent(inout) :: continue_not_converged
|
||||
integer :: ios
|
||||
|
||||
NAMELIST /energy_current/ delta_t, &
|
||||
|
|
@ -505,7 +577,8 @@ contains
|
|||
step_rem, ec_test, add_i_current_b, &
|
||||
save_dvpsi, re_init_wfc_1, re_init_wfc_2, &
|
||||
re_init_wfc_3, three_point_derivative, &
|
||||
n_repeat_every_step, hpsi_test
|
||||
n_repeat_every_step, hpsi_test, &
|
||||
n_workers, worker_id, continue_not_converged
|
||||
!
|
||||
! set default values for variables in namelist
|
||||
!
|
||||
|
|
@ -532,6 +605,9 @@ contains
|
|||
vel_input_units = 'PW'
|
||||
n_repeat_every_step = 1
|
||||
hpsi_test = .false.
|
||||
n_workers = 0
|
||||
worker_id = 0
|
||||
continue_not_converged = .false.
|
||||
READ (iunit, energy_current, IOSTAT=ios)
|
||||
IF (ios /= 0) CALL errore('main', 'reading energy_current namelist', ABS(ios))
|
||||
|
||||
|
|
@ -546,7 +622,9 @@ contains
|
|||
step_rem, ec_test, add_i_current_b, &
|
||||
save_dvpsi, re_init_wfc_1, re_init_wfc_2, &
|
||||
re_init_wfc_3, three_point_derivative, &
|
||||
n_repeat_every_step, hpsi_test)
|
||||
n_repeat_every_step, hpsi_test, &
|
||||
n_workers, worker_id, &
|
||||
continue_not_converged)
|
||||
use io_global, ONLY: stdout, ionode, ionode_id
|
||||
use mp_world, ONLY: mpime, world_comm
|
||||
use mp, ONLY: mp_bcast
|
||||
|
|
@ -555,7 +633,8 @@ contains
|
|||
logical, intent(inout) :: save_dvpsi
|
||||
CHARACTER(len=256), intent(inout) :: file_output, trajdir
|
||||
real(kind=DP), intent(inout) ::delta_t, ethr_small_step, ethr_big_step
|
||||
integer, intent(inout) :: first_step, last_step, step_mul, step_rem, n_repeat_every_step
|
||||
integer, intent(inout) :: first_step, last_step, step_mul, step_rem, n_repeat_every_step, &
|
||||
n_workers, worker_id
|
||||
logical, intent(inout) :: restart
|
||||
logical, intent(inout) :: subtract_cm_vel
|
||||
logical, intent(inout) :: re_init_wfc_1, re_init_wfc_2
|
||||
|
|
@ -565,6 +644,7 @@ contains
|
|||
character(len=256), intent(inout) :: vel_input_units
|
||||
logical, intent(inout) :: ec_test, hpsi_test
|
||||
integer, intent(out) :: n_max
|
||||
logical, intent(inout) :: continue_not_converged
|
||||
CALL mp_bcast(trajdir, ionode_id, world_comm)
|
||||
CALL mp_bcast(delta_t, ionode_id, world_comm)
|
||||
CALL mp_bcast(eta, ionode_id, world_comm)
|
||||
|
|
@ -587,7 +667,10 @@ contains
|
|||
CALL mp_bcast(three_point_derivative, ionode_id, world_comm)
|
||||
CALL mp_bcast(n_repeat_every_step, ionode_id, world_comm)
|
||||
CALL mp_bcast(hpsi_test, ionode_id, world_comm)
|
||||
|
||||
CALL mp_bcast(n_workers, ionode_id, world_comm)
|
||||
CALL mp_bcast(worker_id, ionode_id, world_comm)
|
||||
CALL mp_bcast(vel_input_units, ionode_id, world_comm)
|
||||
CALL mp_bcast(continue_not_converged, ionode_id, world_comm)
|
||||
end subroutine
|
||||
|
||||
subroutine set_first_step_restart(restart, file_output, first_step)
|
||||
|
|
@ -647,12 +730,13 @@ contains
|
|||
end if
|
||||
end subroutine
|
||||
|
||||
subroutine run_pwscf(exit_status)
|
||||
subroutine run_electrons(exit_status, continue_not_converged)
|
||||
USE control_flags, ONLY: conv_elec, gamma_only, ethr, lscf, treinit_gvecs
|
||||
USE check_stop, ONLY: check_stop_init, check_stop_now
|
||||
USE qexsd_module, ONLY: qexsd_set_status
|
||||
implicit none
|
||||
INTEGER, INTENT(OUT) :: exit_status
|
||||
logical, intent(in) :: continue_not_converged
|
||||
exit_status = 0
|
||||
call start_clock('PWSCF')
|
||||
IF (.NOT. lscf) THEN
|
||||
|
|
@ -661,9 +745,10 @@ contains
|
|||
CALL electrons()
|
||||
END IF
|
||||
call stop_clock('PWSCF')
|
||||
IF (check_stop_now() .OR. .NOT. conv_elec) THEN
|
||||
IF (.NOT. conv_elec) exit_status = 2
|
||||
IF (check_stop_now() .OR. &
|
||||
( (.NOT. conv_elec ) .and. ( .not. continue_not_converged)) ) THEN
|
||||
IF (check_stop_now()) exit_status = 255
|
||||
IF (.NOT. conv_elec) exit_status = 2
|
||||
CALL qexsd_set_status(exit_status)
|
||||
CALL punch('config')
|
||||
RETURN
|
||||
|
|
|
|||
|
|
@ -25,6 +25,8 @@ contains
|
|||
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine current_kohn_sham(J, J_a, J_b, J_el, dt, scf_all, &
|
||||
dvpsi_save, save_dvpsi, &
|
||||
nbnd, npw, npwx, dffts, evc, g, ngm, gstart, &
|
||||
|
|
@ -43,6 +45,7 @@ contains
|
|||
use compute_charge_mod, only: compute_charge
|
||||
use project_mod, only: project
|
||||
use extrapolation, only: update_pot
|
||||
use wave_gauge, only: compute_dot_evc_parallel_gauge
|
||||
|
||||
use test_h_psi, only: test
|
||||
|
||||
|
|
@ -99,42 +102,10 @@ contains
|
|||
(xk(3, 1) + g(3, igk_k(ig, 1)))**2)*tpiba2
|
||||
end do
|
||||
|
||||
sa = 0.d0
|
||||
sb = 0.d0
|
||||
|
||||
! computed sb = < evc_due, evc_uno >, sa = <evc_uno, evc_uno> remove contribution at G=0
|
||||
! sa is a multiple of the identity if 2 points are used (t_plus==t_zero)
|
||||
call dgemm('T', 'N', nbnd, nbnd, 2*npw, 2.d0, scf_all%t_plus%evc, 2*npwx, scf_all%t_zero%evc, 2*npwx, 0.d0, sa, nbnd)
|
||||
call dgemm('T', 'N', nbnd, nbnd, 2*npw, 2.d0, scf_all%t_minus%evc, 2*npwx, scf_all%t_zero%evc, 2*npwx, 0.d0, sb, nbnd)
|
||||
if (gstart == 2) then
|
||||
do ibnd = 1, nbnd
|
||||
do jbnd = 1, nbnd
|
||||
sa(ibnd, jbnd) = sa(ibnd, jbnd) - dble(conjg(scf_all%t_plus%evc(1, ibnd))*scf_all%t_zero%evc(1, jbnd))
|
||||
sb(ibnd, jbnd) = sb(ibnd, jbnd) - dble(conjg(scf_all%t_minus%evc(1, ibnd))*scf_all%t_zero%evc(1, jbnd))
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
call mp_sum(sa, intra_pool_comm)
|
||||
call mp_sum(sb, intra_pool_comm)
|
||||
! computes phi_v^c_punto using <s,s>
|
||||
call compute_dot_evc_parallel_gauge(scf_all%t_minus%evc, scf_all%t_zero%evc, scf_all%t_plus%evc,&
|
||||
evp, nbnd, npw, npwx, gstart)
|
||||
|
||||
call dgemm('T', 'N', nbnd, nbnd, nbnd, 1.d0, sa, nbnd, sa, nbnd, 0.d0, ssa, nbnd)
|
||||
call dgemm('T', 'N', nbnd, nbnd, nbnd, 1.d0, sb, nbnd, sb, nbnd, 0.d0, ssb, nbnd)
|
||||
|
||||
evp = 0.d0
|
||||
do ibnd = 1, nbnd
|
||||
do jbnd = 1, nbnd
|
||||
do ig = 1, npw
|
||||
|
||||
evp(ig, ibnd) = evp(ig, ibnd) + scf_all%t_plus%evc(ig, jbnd)*sa(jbnd, ibnd)
|
||||
evp(ig, ibnd) = evp(ig, ibnd) - scf_all%t_zero%evc(ig, jbnd)*ssa(ibnd, jbnd)
|
||||
|
||||
evp(ig, ibnd) = evp(ig, ibnd) - scf_all%t_minus%evc(ig, jbnd)*sb(jbnd, ibnd)
|
||||
evp(ig, ibnd) = evp(ig, ibnd) + scf_all%t_zero%evc(ig, jbnd)*ssb(ibnd, jbnd)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
evp(:, :) = evp(:, :)/dt
|
||||
|
||||
! end if
|
||||
|
|
|
|||
|
|
@ -90,6 +90,7 @@ kohn_sham_mod.o : ../../Modules/fft_base.o
|
|||
kohn_sham_mod.o : ../../Modules/io_global.o
|
||||
kohn_sham_mod.o : ../../Modules/kind.o
|
||||
kohn_sham_mod.o : ../../Modules/mp_pools.o
|
||||
kohn_sham_mod.o : ../../Modules/wave_gauge.o
|
||||
kohn_sham_mod.o : ../../PW/src/pwcom.o
|
||||
kohn_sham_mod.o : ../../PW/src/update_pot.o
|
||||
kohn_sham_mod.o : ../../UtilXlib/mp.o
|
||||
|
|
|
|||
|
|
@ -124,7 +124,6 @@ contains
|
|||
!auxiliary variables
|
||||
integer ::err, ir, ieta
|
||||
real(DP) ::R
|
||||
real(DP), allocatable :: values(:)
|
||||
real(DP), allocatable :: charge(:)
|
||||
complex(DP), allocatable :: u_g(:, :) !ngm,a
|
||||
complex(DP), allocatable ::charge_g(:)
|
||||
|
|
|
|||
Loading…
Reference in New Issue