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Moved the variables dpqq and dpqq_so from "phus" to "lrus". 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12175 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
timrov 2016-02-28 13:04:42 +00:00
parent a6e3e92c08
commit f1be423d66
13 changed files with 29 additions and 34 deletions
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6
LR_Modules/lrcom.f90
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@ -139,12 +139,14 @@ MODULE lrus
int3(:,:,:,:,:), &! nhm, nhm, nat, nspin, npert)
int3_paw(:,:,:,:,:), &! nhm, nhm, nat, nspin, npert)
int3_nc(:,:,:,:,:) ! nhm, nhm, nat, nspin, npert)
!
! where
! int3 -> \int (Delta V_Hxc) Q d^3r
! similarly for int_nc while
! int3_paw contains Delta (D^1-\tilde D^1)
!
REAL (DP), ALLOCATABLE :: dpqq(:,:,:,:) ! nhm, nhm, 3, ntyp)
COMPLEX (DP), ALLOCATABLE :: dpqq_so(:,:,:,:,:) ! nhm, nhm, nspin, 3, ntyp)
! dpqq and dpqq_so: dipole moment of each Q multiplied by the fcoef factors
!
type (bec_type), ALLOCATABLE, TARGET :: becp1(:) ! nksq)
! becp1 contains < beta_n | psi_i >
!

11
PHonon/PH/add_dkmds.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2007 Quantum ESPRESSO group
! Copyright (C) 2001-2016 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,
@ -27,12 +27,11 @@ subroutine add_dkmds(kpoint, uact, jpol, dvkb)
USE wavefunctions_module, ONLY : evc
USE uspp_param, only: nh
USE becmod, ONLY: calbec
USE phus, ONLY : alphap, dpqq, dpqq_so
USE qpoint, ONLY : igkq, npwq
USE lrus, ONLY : becp1
USE eqv, ONLY : dvpsi
USE phus, ONLY : alphap
USE qpoint, ONLY : igkq, npwq
USE lrus, ONLY : becp1, dpqq, dpqq_so
USE eqv, ONLY : dvpsi
USE control_lr, ONLY : nbnd_occ
implicit none

8
PHonon/PH/adddvepsi_us.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2012 Quantum ESPRESSO group
! Copyright (C) 2001-2016 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,
@ -22,9 +22,9 @@ SUBROUTINE adddvepsi_us(becp1,becp2,ipol,kpoint,dvpsi)
USE uspp_param, only: nh
USE becmod, ONLY : bec_type
USE control_flags, ONLY : gamma_only
USE phus, ONLY : dpqq, dpqq_so
USE control_lr, ONLY: nbnd_occ
USE lrus, ONLY : dpqq, dpqq_so
USE control_lr, ONLY : nbnd_occ
implicit none

8
PHonon/PH/allocate_phq.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2003 PWSCF group
! Copyright (C) 2001-2016 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,
@ -31,8 +31,8 @@ subroutine allocate_phq
USE ramanm, ONLY: ramtns, lraman
USE phus, ONLY : int1, int1_nc, int2, int2_so, &
int4, int4_nc, int5, int5_so, becsumort, dpqq, &
dpqq_so, alphasum, alphasum_nc, becsum_nc, &
int4, int4_nc, int5, int5_so, becsumort, &
alphasum, alphasum_nc, becsum_nc, &
alphap
USE efield_mod, ONLY : zstareu, zstareu0, zstarue0, zstarue0_rec, zstarue
USE units_ph, ONLY : this_pcxpsi_is_on_file, this_dvkb3_is_on_file
@ -41,7 +41,7 @@ subroutine allocate_phq
USE el_phon, ONLY : el_ph_mat, elph
USE freq_ph, ONLY : polar, nfs
USE lrus, ONLY : becp1
USE lrus, ONLY : becp1, dpqq, dpqq_so
USE qpoint, ONLY : nksq, eigqts, igkq, xk_col
USE eqv, ONLY : dpsi, evq, vlocq, dmuxc, dvpsi, eprec
USE lr_symm_base, ONLY : rtau

6
PHonon/PH/deallocate_phq.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2004 PWSCF group
! Copyright (C) 2001-2016 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,
@ -21,7 +21,7 @@ subroutine deallocate_phq
zstarue0_rec
USE phus, ONLY : int1, int1_nc, int2, int2_so, &
int4, int4_nc, int5, int5_so, becsum_nc, &
becsumort, alphasum, alphasum_nc, dpqq, dpqq_so, &
becsumort, alphasum, alphasum_nc, &
alphap
USE gamma_gamma, ONLY : with_symmetry, has_equivalent, equiv_atoms, &
n_equiv_atoms
@ -31,7 +31,7 @@ subroutine deallocate_phq
USE el_phon, ONLY : el_ph_mat
USE freq_ph, ONLY : polar
USE lrus, ONLY : int3, int3_nc, int3_paw, becp1
USE lrus, ONLY : int3, int3_nc, int3_paw, becp1, dpqq, dpqq_so
USE lr_symm_base, ONLY : rtau
USE gc_lr, ONLY : grho, gmag, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, &
vsgga, segni

3
PHonon/PH/make.depend
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@ -56,7 +56,6 @@ adddvepsi_us.o : ../../Modules/kind.o
adddvepsi_us.o : ../../Modules/noncol.o
adddvepsi_us.o : ../../Modules/uspp.o
adddvepsi_us.o : ../../PW/src/pwcom.o
adddvepsi_us.o : phcom.o
adddvscf.o : ../../LR_Modules/lrcom.o
adddvscf.o : ../../Modules/ions_base.o
adddvscf.o : ../../Modules/kind.o
@ -1161,12 +1160,12 @@ q_points_wannier.o : dfile_autoname.o
q_points_wannier.o : dfile_star.o
q_points_wannier.o : elph.o
q_points_wannier.o : phcom.o
qdipol_cryst.o : ../../LR_Modules/lrcom.o
qdipol_cryst.o : ../../Modules/cell_base.o
qdipol_cryst.o : ../../Modules/ions_base.o
qdipol_cryst.o : ../../Modules/kind.o
qdipol_cryst.o : ../../Modules/uspp.o
qdipol_cryst.o : ../../PW/src/pwcom.o
qdipol_cryst.o : phcom.o
raman.o : ../../LR_Modules/lrcom.o
raman.o : ../../Modules/control_flags.o
raman.o : ../../Modules/kind.o

7
PHonon/PH/phcom.f90
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@ -120,9 +120,8 @@ MODULE phus
SAVE
!
REAL (DP), ALLOCATABLE :: &
alphasum(:,:,:,:), &! nhm*(nhm+1)/2,3,nat,nspin)
alphasum(:,:,:,:) ! nhm*(nhm+1)/2,3,nat,nspin)
! used to compute modes
dpqq(:,:,:,:) ! (nhm, nhm, 3, ntyp)
! alphasum contains \sum_i <psi_i| d/du (|\beta_n><beta_m|) | psi_i> + (m-n)
! dipole moment of each Q
COMPLEX (DP), ALLOCATABLE :: &
@ -144,12 +143,10 @@ MODULE phus
!
becsum_nc(:,:,:,:), &! nhm*(nhm+1)/2,nat,npol,npol)
becsumort(:,:,:,:), &! nhm*(nhm+1)/2,nat,nspin,3*nat)
alphasum_nc(:,:,:,:,:), &! nhm*(nhm+1)/2,3,nat,npol,npol)
dpqq_so(:,:,:,:,:) ! nhm, nhm, nspin, 3, ntyp
alphasum_nc(:,:,:,:,:) ! nhm*(nhm+1)/2,3,nat,npol,npol)
!
! becsum contains \sum_i <\psi_i | \beta_n><\beta_m| \psi_i > + (m-n)
! besumort contains alphasum+\sum_i <\psi_i | \beta_n><\beta_m| \delta \psi_i >
! dpqq_so dipole moment of each Q multiplied by the fcoef factors
!
type (bec_type), ALLOCATABLE, TARGET :: &
alphap(:,:) ! nkbtot, nbnd, 3, nksq)

4
PHonon/PH/phq_init.f90
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@ -51,7 +51,7 @@ SUBROUTINE phq_init()
USE noncollin_module, ONLY : noncolin, npol
USE uspp, ONLY : okvan, vkb, nlcc_any
USE uspp_param, ONLY : upf
USE phus, ONLY : alphap, dpqq, dpqq_so
USE phus, ONLY : alphap
USE nlcc_ph, ONLY : drc
USE control_ph, ONLY : trans, zue, epsil, all_done
USE units_ph, ONLY : lrwfc, iuwfc
@ -63,7 +63,7 @@ SUBROUTINE phq_init()
kpq,g_kpq,igqg,xk_gamma, lrwfcr
USE wannier_gw, ONLY : l_head
USE lrus, ONLY : becp1
USE lrus, ONLY : becp1, dpqq, dpqq_so
USE qpoint, ONLY : xq, igkq, npwq, nksq, eigqts, ikks, ikqs
USE eqv, ONLY : vlocq, evq, eprec
USE control_lr, ONLY : nbnd_occ, lgamma

4
PHonon/PH/qdipol_cryst.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2009 Quantum ESPRESSO group
! Copyright (C) 2001-2016 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,
@ -16,7 +16,7 @@ USE uspp_param, ONLY : nh
USE spin_orb, ONLY : lspinorb
USE cell_base, ONLY : at
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE phus, ONLY : dpqq, dpqq_so
USE lrus, ONLY : dpqq, dpqq_so
IMPLICIT NONE

2
TDDFPT/Examples/make.sys
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@ -7,7 +7,7 @@
#RUNNER = openmpi-1.4.3/bin/mpirun -np 8
#PWSCF = "../../../bin/pw.x" -ndiag 4
RUNNER =
RUNNER = mpirun -np 8
PWSCF = "../../../bin/pw.x"
TDDFPT_LANCZOS = "../../../bin/turbo_lanczos.x"
TDDFPT_DAVIDSON = "../../../bin/turbo_davidson.x"

2
TDDFPT/src/lr_dvpsi_e.f90
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@ -30,12 +30,12 @@ SUBROUTINE lr_dvpsi_e(ik,ipol,dvpsi)
& deallocate_bec_type, bec_type
USE uspp, ONLY : okvan, nkb, vkb
USE uspp_param, ONLY : nh, nhm
USE phus, ONLY : dpqq
USE control_flags, ONLY : gamma_only
USE control_lr, ONLY : nbnd_occ
USE lr_variables, ONLY : lr_verbosity
USE io_global, ONLY : stdout
USE qpoint, ONLY : igkq
USE lrus, ONLY : dpqq
!
IMPLICIT NONE
!

1
TDDFPT/src/make.depend
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@ -252,7 +252,6 @@ lr_dvpsi_e.o : ../../Modules/noncol.o
lr_dvpsi_e.o : ../../Modules/recvec.o
lr_dvpsi_e.o : ../../Modules/uspp.o
lr_dvpsi_e.o : ../../Modules/wavefunctions.o
lr_dvpsi_e.o : ../../PHonon/PH/phcom.o
lr_dvpsi_e.o : ../../PW/src/pwcom.o
lr_dvpsi_e.o : lr_variables.o
lr_dvpsi_eels.o : ../../LR_Modules/lrcom.o

1
TDDFPT/src/stop_lr.f90
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@ -170,7 +170,6 @@ SUBROUTINE stop_lr( full_run )
!
! EELS: Close the file where it read the wavefunctions at k and k+q.
!
!IF (eels) CLOSE( UNIT = iuwfc, STATUS = 'KEEP' )
IF (eels) CALL close_buffer(iunwfc, 'keep')
!
STOP