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Update Makefile, make.depend and remove old copies of setup_dgc.f90 and compute_vsgga.f90 from PHonon/PH 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12166 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
timrov 2016-02-27 15:41:03 +00:00
parent 76d8daa48c
commit a289e4337e
8 changed files with 24 additions and 371 deletions
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1
FFTXlib/make.depend
View File

@ -17,6 +17,7 @@ fft_scalar.o : fft_param.f90
fft_scalar.o : fft_param.f90
fft_scalar.o : fft_param.f90
fft_scalar.o : fft_param.f90
fft_scalar.o : fft_param.f90
fft_scalar.o : ../include/fft_defs.h
fft_smallbox.o : ../include/fft_defs.h
fft_stick.o : ../include/c_defs.h

2
LR_Modules/Makefile
View File

@ -29,6 +29,8 @@ set_dbecsum_nc.o \
set_int3_nc.o \
smallgq.o \
lr_sm1_psi.o \
setup_dgc.o \
compute_vsgga.o \
lrcom.o
TLDEPS=libfft mods

20
LR_Modules/make.depend
View File

@ -63,6 +63,14 @@ commutator_Hx_psi.o : ../Modules/recvec.o
commutator_Hx_psi.o : ../Modules/uspp.o
commutator_Hx_psi.o : ../Modules/wavefunctions.o
commutator_Hx_psi.o : ../PW/src/pwcom.o
compute_vsgga.o : ../Modules/cell_base.o
compute_vsgga.o : ../Modules/constants.o
compute_vsgga.o : ../Modules/fft_base.o
compute_vsgga.o : ../Modules/funct.o
compute_vsgga.o : ../Modules/kind.o
compute_vsgga.o : ../Modules/noncol.o
compute_vsgga.o : ../Modules/recvec.o
compute_vsgga.o : ../PW/src/pwcom.o
dgradcorr.o : ../FFTXlib/fft_interfaces.o
dgradcorr.o : ../Modules/constants.o
dgradcorr.o : ../Modules/control_flags.o
@ -173,6 +181,18 @@ set_int3_nc.o : ../Modules/noncol.o
set_int3_nc.o : ../Modules/uspp.o
set_int3_nc.o : ../PW/src/pwcom.o
set_int3_nc.o : lrcom.o
setup_dgc.o : ../FFTXlib/fft_interfaces.o
setup_dgc.o : ../Modules/constants.o
setup_dgc.o : ../Modules/fft_base.o
setup_dgc.o : ../Modules/funct.o
setup_dgc.o : ../Modules/kind.o
setup_dgc.o : ../Modules/noncol.o
setup_dgc.o : ../Modules/recvec.o
setup_dgc.o : ../Modules/uspp.o
setup_dgc.o : ../Modules/wavefunctions.o
setup_dgc.o : ../PW/src/pwcom.o
setup_dgc.o : ../PW/src/scf_mod.o
setup_dgc.o : lrcom.o
setup_nscf.o : ../Modules/cell_base.o
setup_nscf.o : ../Modules/constants.o
setup_nscf.o : ../Modules/control_flags.o

2
PHonon/PH/Makefile
View File

@ -43,7 +43,6 @@ compute_drhous.o \
compute_drhous_nc.o \
compute_dvloc.o \
compute_nldyn.o \
compute_vsgga.o \
compute_weight.o \
deallocate_part.o \
deallocate_phq.o \
@ -130,7 +129,6 @@ set_irr_sym.o \
set_small_group_of_q.o \
setlocq.o \
setqmod.o \
setup_dgc.o \
sgam_ph.o \
solve_e.o \
solve_e_fpol.o \

173
PHonon/PH/compute_vsgga.f90
View File

@ -1,173 +0,0 @@
!
! 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,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------------
SUBROUTINE compute_vsgga( rhoout, grho, vsgga )
!----------------------------------------------------------------------------
!
USE constants, ONLY : e2
USE kinds, ONLY : DP
USE gvect, ONLY : nl, ngm, g
USE cell_base, ONLY : alat
USE noncollin_module, ONLY : noncolin, nspin_gga
USE funct, ONLY : gcxc, gcx_spin, gcc_spin, &
gcc_spin_more, dft_is_gradient, get_igcc
USE spin_orb, ONLY : domag
USE fft_base, ONLY : dfftp
!
IMPLICIT NONE
!
REAL(DP), INTENT(IN) :: rhoout(dfftp%nnr,nspin_gga)
REAL(DP), INTENT(IN) :: grho(3,dfftp%nnr,nspin_gga)
REAL(DP), INTENT(OUT) :: vsgga(dfftp%nnr)
!
INTEGER :: k, ipol, is
!
REAL(DP), ALLOCATABLE :: h(:,:,:), dh(:)
REAL(DP), ALLOCATABLE :: vaux(:,:)
!
LOGICAL :: igcc_is_lyp
REAL(DP) :: grho2(2), sx, sc, v2c, &
v1xup, v1xdw, v2xup, v2xdw, v1cup, v1cdw , &
arho, zeta, rh, grh2
REAL(DP) :: v2cup, v2cdw, v2cud, rup, rdw, &
grhoup, grhodw, grhoud, grup, grdw
!
REAL(DP), PARAMETER :: vanishing_charge = 1.D-6, &
vanishing_mag = 1.D-12
REAL(DP), PARAMETER :: epsr = 1.D-6, epsg = 1.D-10
!
!
IF ( .NOT. dft_is_gradient() ) RETURN
IF ( .NOT. (noncolin.and.domag) ) &
call errore('compute_vsgga','routine called in the wrong case',1)
igcc_is_lyp = (get_igcc() == 3)
!
ALLOCATE( h( 3, dfftp%nnr, nspin_gga) )
ALLOCATE( vaux( dfftp%nnr, nspin_gga ) )
DO k = 1, dfftp%nnr
!
rh = rhoout(k,1) + rhoout(k,2)
!
arho=abs(rh)
!
IF ( arho > vanishing_charge ) THEN
!
grho2(:) = grho(1,k,:)**2 + grho(2,k,:)**2 + grho(3,k,:)**2
!
IF ( grho2(1) > epsg .OR. grho2(2) > epsg ) THEN
CALL gcx_spin( rhoout(k,1), rhoout(k,2), grho2(1), &
grho2(2), sx, v1xup, v1xdw, v2xup, v2xdw )
!
IF ( igcc_is_lyp ) THEN
!
rup = rhoout(k,1)
rdw = rhoout(k,2)
!
grhoup = grho(1,k,1)**2 + grho(2,k,1)**2 + grho(3,k,1)**2
grhodw = grho(1,k,2)**2 + grho(2,k,2)**2 + grho(3,k,2)**2
!
grhoud = grho(1,k,1) * grho(1,k,2) + &
grho(2,k,1) * grho(2,k,2) + &
grho(3,k,1) * grho(3,k,2)
!
CALL gcc_spin_more( rup, rdw, grhoup, grhodw, grhoud, &
sc, v1cup, v1cdw, v2cup, v2cdw, v2cud )
!
ELSE
!
zeta = ( rhoout(k,1) - rhoout(k,2) ) / rh
!
grh2 = ( grho(1,k,1) + grho(1,k,2) )**2 + &
( grho(2,k,1) + grho(2,k,2) )**2 + &
( grho(3,k,1) + grho(3,k,2) )**2
!
CALL gcc_spin( rh, zeta, grh2, sc, v1cup, v1cdw, v2c )
!
v2cup = v2c
v2cdw = v2c
v2cud = v2c
!
END IF
ELSE
!
sc = 0.D0
sx = 0.D0
v1xup = 0.D0
v1xdw = 0.D0
v2xup = 0.D0
v2xdw = 0.D0
v1cup = 0.D0
v1cdw = 0.D0
v2c = 0.D0
v2cup = 0.D0
v2cdw = 0.D0
v2cud = 0.D0
ENDIF
ELSE
!
sc = 0.D0
sx = 0.D0
v1xup = 0.D0
v1xdw = 0.D0
v2xup = 0.D0
v2xdw = 0.D0
v1cup = 0.D0
v1cdw = 0.D0
v2c = 0.D0
v2cup = 0.D0
v2cdw = 0.D0
v2cud = 0.D0
!
ENDIF
!
! ... first term of the gradient correction : D(rho*Exc)/D(rho)
!
vaux(k,1) = e2 * ( v1xup + v1cup )
vaux(k,2) = e2 * ( v1xdw + v1cdw )
!
! ... h contains D(rho*Exc)/D(|grad rho|) * (grad rho) / |grad rho|
!
DO ipol = 1, 3
!
grup = grho(ipol,k,1)
grdw = grho(ipol,k,2)
h(ipol,k,1) = e2 * ( ( v2xup + v2cup ) * grup + v2cud * grdw )
h(ipol,k,2) = e2 * ( ( v2xdw + v2cdw ) * grdw + v2cud * grup )
!
END DO
!
END DO
!
ALLOCATE( dh( dfftp%nnr ) )
!
! ... second term of the gradient correction :
! ... \sum_alpha (D / D r_alpha) ( D(rho*Exc)/D(grad_alpha rho) )
!
DO is = 1, nspin_gga
!
CALL grad_dot( dfftp%nnr, h(1,1,is), ngm, g, nl, alat, dh )
!
vaux(:,is) = vaux(:,is) - dh(:)
!
END DO
vsgga(:)=(vaux(:,1)-vaux(:,2))
!
DEALLOCATE( dh )
DEALLOCATE( h )
DEALLOCATE( vaux )
!
RETURN
!
END SUBROUTINE compute_vsgga
!

20
PHonon/PH/make.depend
View File

@ -292,14 +292,6 @@ compute_nldyn.o : ../../Modules/noncol.o
compute_nldyn.o : ../../Modules/uspp.o
compute_nldyn.o : ../../PW/src/pwcom.o
compute_nldyn.o : phcom.o
compute_vsgga.o : ../../Modules/cell_base.o
compute_vsgga.o : ../../Modules/constants.o
compute_vsgga.o : ../../Modules/fft_base.o
compute_vsgga.o : ../../Modules/funct.o
compute_vsgga.o : ../../Modules/kind.o
compute_vsgga.o : ../../Modules/noncol.o
compute_vsgga.o : ../../Modules/recvec.o
compute_vsgga.o : ../../PW/src/pwcom.o
compute_weight.o : ../../LR_Modules/lrcom.o
compute_weight.o : ../../Modules/kind.o
compute_weight.o : ../../Modules/paw_variables.o
@ -1301,18 +1293,6 @@ set_small_group_of_q.o : ../../PW/src/symm_base.o
setlocq.o : ../../Modules/constants.o
setlocq.o : ../../Modules/kind.o
setqmod.o : ../../Modules/kind.o
setup_dgc.o : ../../FFTXlib/fft_interfaces.o
setup_dgc.o : ../../LR_Modules/lrcom.o
setup_dgc.o : ../../Modules/constants.o
setup_dgc.o : ../../Modules/fft_base.o
setup_dgc.o : ../../Modules/funct.o
setup_dgc.o : ../../Modules/kind.o
setup_dgc.o : ../../Modules/noncol.o
setup_dgc.o : ../../Modules/recvec.o
setup_dgc.o : ../../Modules/uspp.o
setup_dgc.o : ../../Modules/wavefunctions.o
setup_dgc.o : ../../PW/src/pwcom.o
setup_dgc.o : ../../PW/src/scf_mod.o
sgam_ph.o : ../../Modules/kind.o
solve_e.o : ../../FFTXlib/fft_parallel.o
solve_e.o : ../../LR_Modules/lrcom.o

175
PHonon/PH/setup_dgc.f90
View File

@ -1,175 +0,0 @@
!
! 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,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
subroutine setup_dgc
!-----------------------------------------------------------------------
!
! Allocate and setup all variable needed in the gradient correction case
!
! GGA+LSDA is allowed. ADC (September 1999).
! GGA+LSDA+NLCC is allowed. ADC (November 1999).
! GGA+noncollinear+NLCC is allowed. ADC (June 2007).
!
USE constants, ONLY : e2
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft
USE gvect, ONLY : ngm, g, nl
USE spin_orb, ONLY : domag
USE scf, ONLY : rho, rho_core, rhog_core
USE noncollin_module, ONLY : noncolin, ux, nspin_gga, nspin_mag
USE wavefunctions_module, ONLY : psic
USE kinds, ONLY : DP
USE funct, ONLY : dft_is_gradient, gcxc, gcx_spin, &
gcc_spin, dgcxc, dgcxc_spin
USE uspp, ONLY : nlcc_any
USE gc_lr, ONLY : grho, gmag, dvxc_rr, dvxc_sr, &
dvxc_ss, dvxc_s, vsgga, segni
implicit none
integer :: k, is, ipol, jpol, ir
real(DP) :: grho2 (2), rh, zeta, grh2, fac, sx, sc, &
v1x, v2x, v1c, v2c, vrrx, vsrx, vssx, vrrc, vsrc, vssc, v1xup, &
v1xdw, v2xup, v2xdw, v1cup, v1cdw, vrrxup, vrrxdw, vrsxup, vrsxdw, &
vssxup, vssxdw, vrrcup, vrrcdw, vrscup, vrscdw, vrzcup, vrzcdw, &
amag, seg, seg0
COMPLEX(DP), ALLOCATABLE :: rhogout(:,:)
real(DP), allocatable :: rhoout(:,:)
real (DP), parameter :: epsr = 1.0d-6, epsg = 1.0d-10
IF ( .NOT. dft_is_gradient() ) RETURN
IF (noncolin.AND.domag) THEN
allocate (segni (dfftp%nnr))
allocate (vsgga (dfftp%nnr))
allocate (gmag (3, dfftp%nnr, nspin_mag))
gmag=0.0_dp
ENDIF
IF(.NOT.ALLOCATED(dvxc_rr)) ALLOCATE (dvxc_rr(dfftp%nnr, nspin_gga , nspin_gga))
IF(.NOT.ALLOCATED(dvxc_sr)) ALLOCATE (dvxc_sr(dfftp%nnr, nspin_gga , nspin_gga))
IF(.NOT.ALLOCATED(dvxc_ss)) ALLOCATE (dvxc_ss(dfftp%nnr, nspin_gga , nspin_gga))
IF(.NOT.ALLOCATED(dvxc_s)) ALLOCATE (dvxc_s (dfftp%nnr, nspin_gga , nspin_gga))
IF(.NOT.ALLOCATED(grho)) ALLOCATE (grho ( 3 , dfftp%nnr, nspin_gga))
IF(.NOT.ALLOCATED(rhoout)) ALLOCATE (rhoout ( dfftp%nnr, nspin_gga))
dvxc_rr(:,:,:) = 0.d0
dvxc_sr(:,:,:) = 0.d0
dvxc_ss(:,:,:) = 0.d0
dvxc_s (:,:,:) = 0.d0
grho (:,:,:) = 0.d0
!
! add rho_core
!
fac = 1.d0 / DBLE (nspin_gga)
IF (noncolin.and.domag) THEN
allocate(rhogout(ngm,nspin_mag))
call compute_rho(rho%of_r,rhoout,segni,dfftp%nnr)
DO is = 1, nspin_gga
!
if (nlcc_any) rhoout(:,is) = fac * rho_core(:) + rhoout(:,is)
psic(:) = rhoout(:,is)
!
CALL fwfft ('Dense', psic, dfftp)
!
rhogout(:,is) = psic(nl(:))
!
!
CALL gradrho(dfftp%nnr, rhogout(1,is), ngm, g, nl, grho(1,1,is) )
!
END DO
DEALLOCATE(rhogout)
ELSE
do is = 1, nspin_gga
rhoout(:,is) = rho%of_r(:,is)
enddo
if (nlcc_any) then
do is = 1, nspin_gga
rhoout(:,is) = fac * rho_core(:) + rho%of_r(:,is)
rho%of_g(:,is) = fac * rhog_core(:) + rho%of_g(:,is)
enddo
endif
do is = 1, nspin_gga
call gradrho (dfftp%nnr, rho%of_g (1, is), ngm, g, nl, grho (1, 1, is) )
enddo
END IF
do k = 1, dfftp%nnr
grho2 (1) = grho (1, k, 1) **2 + grho (2, k, 1) **2 + grho (3, k, 1) **2
if (nspin_gga == 1) then
if (abs (rhoout (k, 1) ) > epsr .and. grho2 (1) > epsg) then
call gcxc (rhoout (k, 1), grho2(1), sx, sc, v1x, v2x, v1c, v2c)
call dgcxc (rhoout (k, 1), grho2(1), vrrx, vsrx, vssx, vrrc, &
vsrc, vssc)
dvxc_rr (k, 1, 1) = e2 * (vrrx + vrrc)
dvxc_sr (k, 1, 1) = e2 * (vsrx + vsrc)
dvxc_ss (k, 1, 1) = e2 * (vssx + vssc)
dvxc_s (k, 1, 1) = e2 * (v2x + v2c)
endif
else
grho2 (2) = grho(1, k, 2) **2 + grho(2, k, 2) **2 + grho(3, k, 2) **2
rh = rhoout (k, 1) + rhoout (k, 2)
grh2 = (grho (1, k, 1) + grho (1, k, 2) ) **2 + (grho (2, k, 1) &
+ grho (2, k, 2) ) **2 + (grho (3, k, 1) + grho (3, k, 2) ) ** 2
call gcx_spin (rhoout (k, 1), rhoout (k, 2), grho2 (1), grho2 (2), &
sx, v1xup, v1xdw, v2xup, v2xdw)
call dgcxc_spin (rhoout (k, 1), rhoout (k, 2), grho (1, k, 1), &
grho (1, k, 2), vrrxup, vrrxdw, vrsxup, vrsxdw, vssxup, vssxdw, &
vrrcup, vrrcdw, vrscup, vrscdw, vssc, vrzcup, vrzcdw)
if (rh > epsr) then
zeta = (rhoout (k, 1) - rhoout (k, 2) ) / rh
call gcc_spin (rh, zeta, grh2, sc, v1cup, v1cdw, v2c)
dvxc_rr (k, 1, 1) = e2 * (vrrxup + vrrcup + vrzcup * &
(1.d0 - zeta) / rh)
dvxc_rr (k, 1, 2) = e2 * (vrrcup - vrzcup * (1.d0 + zeta) / rh)
dvxc_rr (k, 2, 1) = e2 * (vrrcdw + vrzcdw * (1.d0 - zeta) / rh)
dvxc_rr (k, 2, 2) = e2 * (vrrxdw + vrrcdw - vrzcdw * &
(1.d0 + zeta) / rh)
dvxc_s (k, 1, 1) = e2 * (v2xup + v2c)
dvxc_s (k, 1, 2) = e2 * v2c
dvxc_s (k, 2, 1) = e2 * v2c
dvxc_s (k, 2, 2) = e2 * (v2xdw + v2c)
else
dvxc_rr (k, 1, 1) = 0.d0
dvxc_rr (k, 1, 2) = 0.d0
dvxc_rr (k, 2, 1) = 0.d0
dvxc_rr (k, 2, 2) = 0.d0
dvxc_s (k, 1, 1) = 0.d0
dvxc_s (k, 1, 2) = 0.d0
dvxc_s (k, 2, 1) = 0.d0
dvxc_s (k, 2, 2) = 0.d0
endif
dvxc_sr (k, 1, 1) = e2 * (vrsxup + vrscup)
dvxc_sr (k, 1, 2) = e2 * vrscup
dvxc_sr (k, 2, 1) = e2 * vrscdw
dvxc_sr (k, 2, 2) = e2 * (vrsxdw + vrscdw)
dvxc_ss (k, 1, 1) = e2 * (vssxup + vssc)
dvxc_ss (k, 1, 2) = e2 * vssc
dvxc_ss (k, 2, 1) = e2 * vssc
dvxc_ss (k, 2, 2) = e2 * (vssxdw + vssc)
endif
enddo
if (noncolin.and.domag) then
call compute_vsgga(rhoout, grho, vsgga)
else
if (nlcc_any) then
do is = 1, nspin_gga
rho%of_g(:,is) = rho%of_g(:,is) - fac * rhog_core(:)
enddo
endif
endif
DEALLOCATE(rhoout)
RETURN
end subroutine setup_dgc

2
TDDFPT/Examples/make.sys
View File

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