scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Raman with finite differences should work again 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1555 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2005-01-12 14:19:42 +00:00
parent 0c3bb340b0
commit 2e578b16b1
5 changed files with 106 additions and 64 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
Doc/BUGS
View File

@ -1,3 +1,12 @@
* The phonon code was yielding incorrect results when 4-dimensional
irreps were present (i.e. A point in graphite) and ultrasoft PP used
* in some cases ld1 was writing a bad UPF file
* in some cases the charge density was not conserved during
the charge mixing
* various problems with potential extrapolation in neb and smd
* variable-cell dynamics and optimization was not working in parallel

5
Doc/INPUT_Gamma
View File

@ -21,8 +21,8 @@ Note that:
C60 has just 3 inequivalent atoms when put into in a cubic cell with
standard orientation (the isolated molecule has 1 inequivalent atom)
- the code saves partial and final results in files "restart_e" and
"restartph". Remove those files if you want to start from scratch,
otherwise the code will restart from previous data.
"restartph". Specify "recover=.true." in the input data in order to
restart from saved data.
Input:
title (a string of characters)
@ -36,6 +36,7 @@ Input variables as in the phonon code:
fildyn
epsil
trans
recover
tr2_ph Note that Conjugate-Gradient algorithm stops when
|| A\delta\psi - B || < tr2_ph, where A and B define
the DFT functional expanded at second order:

6
Gamma/cg_readin.f90
View File

@ -24,7 +24,7 @@ SUBROUTINE cg_readin()
CHARACTER(len=256) :: outdir
NAMELIST /inputph/ prefix, fildyn, trans, epsil, raman, nmodes, &
tr2_ph, niter_ph, amass, outdir, asr, deltatau, nderiv, &
first, last
first, last, recover
CHARACTER (LEN=256) :: input_file
INTEGER :: nargs, iiarg, ierr, ILEN
@ -47,6 +47,7 @@ SUBROUTINE cg_readin()
nderiv = 2
first = 1
last = 0
recover=.FALSE.
!
IF ( ionode ) THEN
!
@ -94,6 +95,7 @@ SUBROUTINE cg_readin()
CALL mp_bcast(nderiv,ionode_id)
CALL mp_bcast(first,ionode_id)
CALL mp_bcast(last,ionode_id)
CALL mp_bcast(recover,ionode_id)
!
! read the input file produced by the pwscf program
! allocate memory and recalculate what is needed
@ -117,8 +119,6 @@ SUBROUTINE cg_readin()
& CALL errore('cg_readin','wrong number of normal modes',1)
IF (epsil .AND. nmodes.NE.0) CALL errore('cg_readin','not allowed',1)
!
IF (raman) CALL errore &
('phcg.x','Raman with finite differences no longer maintained',1)
IF (raman .AND. deltatau.LE.0.d0) &
& CALL errore('cg_readin','deltatau > 0 needed for raman CS',1)
IF (nderiv.NE.2 .AND. nderiv.NE.4) &

3
Gamma/cgcom.f90
View File

@ -41,7 +41,8 @@ MODULE flags
raman, &!
equil, &!
nlcc_any, &!
asr !
asr, &!
recover
!
END MODULE flags
!

147
Gamma/phcg.f90
View File

@ -14,6 +14,7 @@ PROGRAM phcg
USE ions_base, ONLY : nat, tau
USE pwcom
USE io_files
USE io_global, ONLY : ionode
USE cgcom
USE mp, ONLY : mp_end
USE global_version
@ -69,9 +70,9 @@ PROGRAM phcg
CALL stop_clock('phcg')
CALL print_clock(' ')
!
! close everything and stop
! close and delete temporary files, stop
!
IF (epsil) THEN
IF (epsil .AND. ionode) THEN
iubar=1
CALL seqopn (iubar,'filbar1','unformatted',exst)
CLOSE(unit=iubar,status='delete')
@ -112,6 +113,7 @@ SUBROUTINE cg_deps(deps_dtau)
REAL(kind=DP) :: delta4(4), coeff4(4), delta2(2), coeff2(2), &
delta, coeff
INTEGER iudyn, nd, na, ipol, nd_, na_, ipol_, jpol, kpol
LOGICAL :: exst
DATA delta2/-1.d0, 1.d0/, coeff2/-0.5d0, 0.5d0/
DATA delta4/-2.d0, -1.d0, 1.d0, 2.d0/
DATA coeff4/ 0.08333333333333d0,-0.66666666666666d0, &
@ -121,25 +123,30 @@ SUBROUTINE cg_deps(deps_dtau)
!
! Read partial results (if any)
!
OPEN (unit=iunres,file='restart_d',form='formatted',status='unknown')
READ(iunres,*,err=1,END=1) na_,ipol_,nd_
READ(iunres,*,err=1,END=1) deps_dtau
CLOSE(unit=iunres)
IF (na_.LE.nat) THEN
WRITE( stdout,'(5x,"Restarting from atom ",i2,", pol ",i1, &
& ", nd=",i1)') na_,ipol_,nd_
ELSE
WRITE( stdout,'(5x,"Reading saved data")')
END IF
go to 2
1 CLOSE(unit=iunres)
na_ =1
ipol_=1
nd_ =1
deps_dtau(:,:,:,:) = 0.d0
WRITE( stdout,'(5x,"Starting over from the beginning")')
2 CONTINUE
IF (recover) THEN
OPEN (unit=iunres,file='restart_d',form='formatted',status='unknown')
READ(iunres,*,err=1,END=1) na_,ipol_,nd_
READ(iunres,*,err=1,END=1) deps_dtau
CLOSE(unit=iunres)
IF (na_.LE.nat) THEN
WRITE( stdout,'(5x,"Restarting from atom ",i2,", pol ",i1, &
& ", nd=",i1)') na_,ipol_,nd_
ELSE
WRITE( stdout,'(5x,"Reading saved data")')
END IF
CLOSE(unit=iunres)
GO TO 2
1 WRITE( stdout,'(/5x,"Restart failed, starting new calculation")')
CLOSE(unit=iunres)
ELSE
WRITE( stdout,'(5x,"Starting new calculation")')
END IF
!
2 CONTINUE
DO na=na_,nat
DO ipol=1,3
IF (na.EQ.na_.AND.ipol.LT.ipol_) go to 11
@ -200,10 +207,7 @@ SUBROUTINE cg_deps(deps_dtau)
END DO
END DO
!
iudyn = 20
OPEN(unit=iudyn,file=fildyn,form='formatted',status='old',position='append')
WRITE( stdout,'(/5x, "Raman tensors (atomic)"/)')
WRITE (iudyn,'(/5x,"Raman: D eps_{alpha,beta}/D tau_{s,gamma}"/)')
DO na=1,nat
DO ipol=1,3
WRITE( stdout,'(/5x,"D eps(i,j)",5x,3e14.6 &
@ -211,13 +215,29 @@ SUBROUTINE cg_deps(deps_dtau)
& /5x,"D tau(",i2,")_",i1,4x,3e14.6)') &
& (( deps_dtau(kpol,jpol,ipol,na), jpol=1,3), kpol=1,2),&
& na,ipol, (deps_dtau(3,jpol,ipol,na), jpol=1,3)
WRITE (iudyn,'("atom # ",i4," pol. ",i2)') na, ipol
WRITE (iudyn,'(3e24.12)') &
( (deps_dtau(kpol,jpol,ipol,na), jpol=1,3), kpol=1,3)
END DO
END DO
WRITE( stdout,*)
CLOSE (unit=iudyn)
!
if (ionode) then
iudyn = 20
INQUIRE (FILE = fildyn, EXIST = exst)
IF (exst) THEN
OPEN( unit=iudyn, file=fildyn, form='formatted', status='old', &
position='append')
ELSE
OPEN( unit=iudyn, file=fildyn, form='formatted', status='new')
END IF
WRITE (iudyn,'(/5x,"Raman: D eps_{alpha,beta}/D tau_{s,gamma}"/)')
DO na=1,nat
DO ipol=1,3
WRITE (iudyn,'("atom # ",i4," pol. ",i2)') na, ipol
WRITE (iudyn,'(3e24.12)') &
( (deps_dtau(kpol,jpol,ipol,na), jpol=1,3), kpol=1,3)
END DO
END DO
CLOSE (unit=iudyn)
end if
!
RETURN
END SUBROUTINE cg_deps
@ -244,13 +264,15 @@ SUBROUTINE cg_eps0dyn(w2,dynout)
!
! verify if already calculated
!
OPEN (unit=iunres,file='restart_e',form='formatted', status='unknown')
READ(iunres,*,END=1,err=1) epsilon0
READ(iunres,*,END=1,err=1) zstar
CLOSE(unit=iunres)
go to 2
!
1 CLOSE(unit=iunres)
IF (recover) THEN
OPEN (unit=iunres,file='restart_e',form='formatted', status='unknown')
READ(iunres,*,END=1,err=1) epsilon0
READ(iunres,*,END=1,err=1) zstar
CLOSE(unit=iunres)
go to 2
!
1 CLOSE(unit=iunres)
END IF
CALL macro
CALL solve_e
!
@ -271,8 +293,8 @@ SUBROUTINE cg_eps0dyn(w2,dynout)
!
END IF
!
WRITE( stdout,'(/5x,"estimated dielectric constants =",3f10.3, &
& /37x,3f10.3/37x,3f10.3)') ((epsilon0(i,j),j=1,3),i=1,3)
WRITE( stdout,'(/5x,"estimated dielectric constants =",3f10.7, &
& /37x,3f10.7/37x,3f10.7)') ((epsilon0(i,j),j=1,3),i=1,3)
WRITE( stdout,'(/5x,"z*(",i2,")",3f10.3,/11x,3f10.3/11x,3f10.3)') &
(na, ((zstar(i,j,na),j=1,3),i=1,3), na=1,nat)
END IF
@ -285,16 +307,18 @@ SUBROUTINE cg_eps0dyn(w2,dynout)
!
! verify if already calculated
!
OPEN (unit=iunres,file='restartph',form='formatted', status='unknown')
READ (iunres,*,err=10,END=10) mode_done
IF (mode_done.EQ.nmodes+1) THEN
READ(iunres,*,END=10,err=10) dynout
READ(iunres,*,END=10,err=10) w2
CLOSE(unit=iunres)
go to 20
IF (recover) THEN
OPEN (unit=iunres,file='restartph',form='formatted', status='unknown')
READ (iunres,*,err=10,END=10) mode_done
IF (mode_done.EQ.nmodes+1) THEN
READ(iunres,*,END=10,err=10) dynout
READ(iunres,*,END=10,err=10) w2
CLOSE(unit=iunres)
go to 20
END IF
!
10 CLOSE(unit=iunres)
END IF
!
10 CLOSE(unit=iunres)
CALL solve_ph
!
! get the complete dynamical matrix from the irreducible part
@ -374,8 +398,8 @@ SUBROUTINE cg_neweps
WRITE( stdout,'(/5x,"displaced atomic positions :")')
WRITE( stdout,'(5x,3f12.6)') ((tau(i,j),i=1,3),j=1,nat)
!
WRITE( stdout,'(/5x,"estimated dielectric constants =",3f10.3, &
& /37x,3f10.3/37x,3f10.3)') ((epsilon0(i,j),j=1,3),i=1,3)
WRITE( stdout,'(/5x,"estimated dielectric constants =",3f10.7, &
& /37x,3f10.7/37x,3f10.7)') ((epsilon0(i,j),j=1,3),i=1,3)
WRITE( stdout,*)
!
END SUBROUTINE cg_neweps
@ -385,6 +409,7 @@ SUBROUTINE newscf
!-----------------------------------------------------------------------
!
USE pwcom
USE noncollin_module, ONLY: report
USE funct
USE io_files, ONLY : iunigk, iunwfc, input_drho, output_drho
USE control_flags, ONLY : restart, reduce_io, lscf, istep, iprint, &
@ -408,10 +433,11 @@ SUBROUTINE newscf
qcutz=0.0
istep=1
iprint=10000
pot_order=1
pot_order=0
wfc_order=0
input_drho=' '
output_drho=' '
report=1
!
! since we use only Gamma we don't need symmetries
!
@ -514,24 +540,29 @@ SUBROUTINE raman_cs2(w2,dynout)
! Read partial results (if any)
!
ALLOCATE ( raman_activity( 3, 3, last-first+1))
OPEN (unit=iunres,file='restart_d',form='formatted',status='unknown')
READ(iunres,*,err=1,END=1) nu_,nd_
READ(iunres,*,err=1,END=1) raman_activity
CLOSE(unit=iunres)
IF (nu_.LE.last) THEN
WRITE( stdout,'(5x,"Restarting from mode ",i3,", nd=",i1)') &
nu_,nd_
ELSE
WRITE( stdout,'(5x,"Reading saved data")')
END IF
go to 2
1 CLOSE(unit=iunres)
nu_=1
nd_=1
raman_activity(:,:,:) = 0.d0
WRITE( stdout,'(5x,"Starting over from the beginning")')
2 CONTINUE
IF (recover) THEN
OPEN (unit=iunres,file='restart_d',form='formatted',status='unknown')
READ(iunres,*,err=1,END=1) nu_,nd_
READ(iunres,*,err=1,END=1) raman_activity
CLOSE(unit=iunres)
IF (nu_.LE.last) THEN
WRITE( stdout,'(5x,"Restarting from mode ",i3,", nd=",i1)') &
nu_,nd_
ELSE
WRITE( stdout,'(5x,"Reading saved data")')
END IF
CLOSE(unit=iunres)
GO TO 2
1 WRITE( stdout,'(/5x,"Restart failed, starting new calculation")')
CLOSE(unit=iunres)
ELSE
WRITE( stdout,'(5x,"Starting new calculation")')
END IF
!
2 CONTINUE
DO nu=first,last
IF (nu.LT.nu_) go to 11
!