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More conversion constants harmonization - untested 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8280 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2011-11-26 11:06:27 +00:00
parent 9fec210ddc
commit 319d1e9649
5 changed files with 41 additions and 72 deletions
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11
PHonon/Gamma/dyndiar.f90
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@ -14,7 +14,7 @@ SUBROUTINE dyndiar (dyn,nat3,nmodes,u,nat,ityp,amass,w2,dynout)
! and mode displacements in "dynout". dyn is unchanged on output.
!
USE kinds, ONLY : DP
USE constants, ONLY : amconv
USE constants, ONLY : amconv, ry_to_thz, ry_to_cmm1
USE io_global, ONLY : stdout
IMPLICIT NONE
INTEGER :: nmodes, nat3, nat,ityp(nat), iudyn
@ -23,7 +23,7 @@ SUBROUTINE dyndiar (dyn,nat3,nmodes,u,nat,ityp,amass,w2,dynout)
!
INTEGER:: nu_i, nu_j, mu, na, nb, nt, i, j
real(DP), ALLOCATABLE :: m(:,:), z(:,:)
real(DP) :: rydthz, rydcm1, w1, unorm, sum, dif
real(DP) :: w1, unorm, sum, dif
!
ALLOCATE ( m ( nat3, nat3))
ALLOCATE ( z ( nat3, nat3))
@ -78,11 +78,6 @@ SUBROUTINE dyndiar (dyn,nat3,nmodes,u,nat,ityp,amass,w2,dynout)
!
CALL rdiaghg (nat3, nmodes, dynout, m, nat3, w2, z)
!
! conversion factors ryd=>thz e ryd=>1/cm
!
rydthz = 13.6058d0*241.796d0
rydcm1 = 13.6058d0*8065.5d0
!
! write frequencies
!
WRITE( stdout,'(5x,"diagonalizing the dynamical matrix ..."//)')
@ -92,7 +87,7 @@ SUBROUTINE dyndiar (dyn,nat3,nmodes,u,nat,ityp,amass,w2,dynout)
DO nu_i = 1,nmodes
w1 = sqrt(abs(w2(nu_i)))
IF (w2(nu_i)<0.0) w1 = -w1
WRITE( stdout,9010) nu_i, w1*rydthz, w1*rydcm1
WRITE( stdout,9010) nu_i, w1*ry_to_thz, w1*ry_to_cmm1
! bring eigendisplacements in cartesian axis
DO mu = 1,3*nat
DO i = 1,nmodes

43
PHonon/Gamma/phcg.f90
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@ -101,7 +101,7 @@ SUBROUTINE cg_dchi(dchi_dtau)
!
! calculate dX/dtau with finite differences
!
USE constants, ONLY : BOHR_RADIUS_ANGS
USE constants, ONLY : bohr_radius_angs
USE ions_base, ONLY : nat, tau
USE io_global, ONLY : stdout, ionode
USE io_files, ONLY : iunres
@ -150,7 +150,7 @@ SUBROUTINE cg_dchi(dchi_dtau)
!
2 CONTINUE
!
convfact = BOHR_RADIUS_ANGS**2
convfact = bohr_radius_angs**2
!
DO na=na_,nat
DO ipol=1,3
@ -254,7 +254,7 @@ END SUBROUTINE cg_dchi
SUBROUTINE cg_eps0dyn(w2,dynout)
!-----------------------------------------------------------------------
!
USE constants, ONLY : BOHR_RADIUS_ANGS
USE constants, ONLY : bohr_radius_angs
USE ions_base, ONLY : nat, tau, ityp, amass
USE io_global, ONLY : stdout, ionode
USE io_files, ONLY : iunres
@ -391,7 +391,7 @@ END SUBROUTINE cg_eps0dyn
SUBROUTINE cg_neweps
!-----------------------------------------------------------------------
!
USE constants, ONLY : BOHR_RADIUS_ANGS
USE constants, ONLY : bohr_radius_angs
USE io_global, ONLY : stdout
USE ions_base, ONLY : nat, tau
USE pwcom
@ -520,18 +520,15 @@ SUBROUTINE raman_cs(dynout,dchi_dtau)
!
! calculate Raman cross section
!
USE kinds, ONLY : DP
USE constants, ONLY : amu_ry
USE ions_base, ONLY : nat
USE io_global, ONLY : stdout
USE pwcom
USE cgcom
USE io_global, ONLY : stdout
!
REAL(DP) :: dynout(3*nat,3*nat), dchi_dtau(3,3,3,nat)
!
INTEGER :: nu, na, ipol, jpol, lpol
REAL(DP), ALLOCATABLE :: raman_activity(:,:,:)
REAL(DP), PARAMETER :: r1fac = 911.444d0
!
! conversion factor from (Ry au for mass)^(-1) to amu(-1)
!
ALLOCATE ( raman_activity( 3, 3, nmodes))
WRITE( stdout,'(/5x, "Raman tensor for mode nu : dX_{alpha,beta}/d nu"/)')
@ -548,8 +545,11 @@ SUBROUTINE raman_cs(dynout,dchi_dtau)
ENDDO
ENDDO
ENDDO
!
! conversion factor from (Ry au for mass)^(-1) to amu(-1)
!
WRITE( stdout,'(i5,3x,3e14.6,2(/8x,3e14.6))') &
nu,( ( raman_activity(ipol,jpol,nu)*r1fac,jpol=1,3), ipol=1,3)
nu,( ( raman_activity(ipol,jpol,nu)*amu_ry,jpol=1,3), ipol=1,3)
ENDDO
DEALLOCATE(raman_activity)
!
@ -562,7 +562,7 @@ SUBROUTINE raman_cs2(w2,dynout)
!
! calculate d X/d u (u=phonon mode) with finite differences
!
USE constants, ONLY : BOHR_RADIUS_ANGS
USE constants, ONLY : bohr_radius_angs, ry_to_thz, ry_to_cmm1, amu_ry
USE ions_base, ONLY : nat, tau
USE io_global, ONLY : stdout, ionode
USE io_files, ONLY : iunres
@ -582,7 +582,7 @@ SUBROUTINE raman_cs2(w2,dynout)
DATA delta4/-2.d0, -1.d0, 1.d0, 2.d0/
DATA coeff4/ 0.08333333333333d0,-0.66666666666666d0, &
& 0.66666666666667d0,-0.08333333333337d0 /
REAL(8):: polar(3), rydcm1, cm1thz, freq, r1fac, cmfac, irfac
REAL(8):: polar(3), freq, cmfac, irfac
REAL(8):: alpha, beta2
!
CALL start_clock('raman_cs2')
@ -614,14 +614,10 @@ SUBROUTINE raman_cs2(w2,dynout)
ENDIF
!
2 CONTINUE
!
! conversion factor from (Ry au for mass)^(-1) to amu(-1)
!
r1fac = 911.444d0
!
! conversion factor from bohr^2*(Ry au for mass)^(-1/2) to A^2 amu(-1/2)
!
convfact = BOHR_RADIUS_ANGS**2*sqrt(r1fac)
convfact = bohr_radius_angs**2*sqrt(amu_ry)
!
DO nu=first,last
IF (nu<nu_) GOTO 11
@ -711,11 +707,6 @@ SUBROUTINE raman_cs2(w2,dynout)
nu,( ( raman_activity(ipol,jpol,nu-first+1),jpol=1,3), ipol=1,3)
ENDDO
!
! conversion factors RYD=>THZ, RYD=>1/CM e 1/CM=>THZ
!
rydcm1 = 13.6058d0*8065.5d0
cm1thz = 241.796d0/8065.5d0
!
! derivatives of epsilon are translated into derivatives of molecular
! polarizabilities by assuming a Clausius-Mossotti behavior
! (for anisotropic systems epsilon is replaced by its trace)
@ -728,7 +719,7 @@ SUBROUTINE raman_cs2(w2,dynout)
! 1 e = 4.80324x10^(-10) esu = 4.80324 Debye/A
! (1 Debye = 10^(-18) esu*cm = 0.2081928 e*A)
!
irfac = 4.80324d0**2/2.d0*r1fac
irfac = 4.80324d0**2/2.d0*amu_ry
!
ALLOCATE (infrared(3*nat))
!
@ -759,7 +750,7 @@ SUBROUTINE raman_cs2(w2,dynout)
!
DO nu = 1,3*nat
!
freq = sqrt(abs(w2(nu)))*rydcm1
freq = sqrt(abs(w2(nu)))
IF (w2(nu)<0.0) freq = -freq
!
! alpha, beta2: see PRB 54, 7830 (1996) and refs quoted therein
@ -780,7 +771,7 @@ SUBROUTINE raman_cs2(w2,dynout)
beta2 = 0
ENDIF
WRITE( stdout,'(i5,f10.2,f12.4,2f10.4)') &
nu, freq, freq*cm1thz, infrared(nu), &
nu, freq*ry_to_cmm1, freq*ry_to_thz, infrared(nu), &
(45.d0*alpha**2 + 7.0d0*beta2)
ENDDO
!

21
PHonon/PH/elphon.f90
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@ -735,7 +735,7 @@ SUBROUTINE elphsum_simple
! Rewritten by Matteo Calandra
!-----------------------------------------------------------------------
USE kinds, ONLY : DP
USE constants, ONLY : pi
USE constants, ONLY : pi, ry_to_cmm1, rytoev
USE ions_base, ONLY : nat, ityp, tau,amass,tau, ntyp => nsp, atm
USE cell_base, ONLY : at, bg, ibrav, celldm
USE fft_base, ONLY: dfftp
@ -757,10 +757,7 @@ SUBROUTINE elphsum_simple
USE mp, ONLY: mp_sum
!
IMPLICIT NONE
! eps = 20 cm^-1, in Ry
REAL(DP) :: eps
PARAMETER (eps = 20.d0 / 13.6058d0 / 8065.5d0)
!
REAL(DP), PARAMETER :: eps = 20_dp/ry_to_cmm1 ! eps = 20 cm^-1, in Ry
!
INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, &
vu, ngauss1, nsig, iuelph, ios, iuelphmat,icnt,i,j,rrho,nt,k
@ -886,11 +883,11 @@ SUBROUTINE elphsum_simple
bg, nsymq, nat, irotmq, minus_q)
!
WRITE (6, 9000) degauss1, ngauss1
WRITE (6, 9005) dosef, ef1 * 13.6058
WRITE (6, 9005) dosef, ef1 * rytoev
WRITE (6, 9006) phase_space
IF (iuelph.NE.0) THEN
WRITE (iuelph, 9000) degauss1, ngauss1
WRITE (iuelph, 9005) dosef, ef1 * 13.6058
WRITE (iuelph, 9005) dosef, ef1 * rytoev
ENDIF
DO nu = 1, nmodes
@ -902,9 +899,8 @@ SUBROUTINE elphsum_simple
ENDDO
ENDDO
write(819+mu,*) gamma
gamma = 3.1415926 * gamma / 2.d0
write(6,*) 'gamma*pi/2=',gamma*pi/2
gamma = pi * gamma / 2.d0
write(6,*) 'gamma*pi/2=',gamma
!
! the factor 2 comes from the factor sqrt(hbar/2/M/omega) that appears
! in the definition of the electron-phonon matrix element g
@ -919,11 +915,10 @@ SUBROUTINE elphsum_simple
! is absent because we sum, not average, over the Fermi surface.
! The factor 2 is provided by the sum over spins
!
IF (SQRT (ABS (w2 (nu) ) ) .GT.eps) THEN
IF (SQRT (ABS (w2 (nu) ) ) > eps) THEN
! lambda is the adimensional el-ph coupling for mode nu:
! lambda(nu)= gamma(nu)/(pi N(Ef) \omega_{q,nu}^2)
lambda = gamma / 3.1415926 / w2 (nu) / dosef
lambda = gamma / pi / w2 (nu) / dosef
ELSE
lambda = 0.0
ENDIF

15
PHonon/PH/ep_matrix_element_wannier.f90
View File

@ -158,7 +158,7 @@ SUBROUTINE elphsum_wannier(q_index)
! missing calc_sigma_yet
!-----------------------------------------------------------------------
USE kinds, ONLY : DP
USE constants, ONLY : pi
USE constants, ONLY : pi, ry_to_cmm1, rytoev
USE ions_base, ONLY : nat, ityp, tau,amass,tau, ntyp => nsp, atm
USE cell_base, ONLY : at, bg, ibrav, celldm
USE fft_base, ONLY: dfftp
@ -181,14 +181,9 @@ SUBROUTINE elphsum_wannier(q_index)
!
IMPLICIT NONE
!
INTEGER :: q_index
!
!
! eps = 20 cm^-1, in Ry
REAL(DP) :: eps
PARAMETER (eps = 20.d0 / 13.6058d0 / 8065.5d0)
INTEGER, INTENT(IN) :: q_index
!
REAL(DP), PARAMETER :: eps = 20_dp/ry_to_cmm1 ! eps = 20 cm^-1, in Ry
!
INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, &
vu, ngauss1, nsig, iuelph, ios, iuelphmat,icnt,i,j,rrho,nt,k
@ -367,11 +362,11 @@ SUBROUTINE elphsum_wannier(q_index)
bg, nsymq, nat, irotmq, minus_q)
!
WRITE (6, 9000) degauss1, ngauss1
WRITE (6, 9005) dosef, ef1 * 13.6058
WRITE (6, 9005) dosef, ef1 * rytoev
WRITE (6, 9006) phase_space
IF (iuelph.NE.0) THEN
WRITE (iuelph, 9000) degauss1, ngauss1
WRITE (iuelph, 9005) dosef, ef1 * 13.6058
WRITE (iuelph, 9005) dosef, ef1 * rytoev
ENDIF
DO nu = 1, nmodes

23
PHonon/PH/rigid.f90
View File

@ -315,7 +315,7 @@ subroutine writemodes (nax,nat,q,w2,z,iout)
! write modes on output file in a readable way
!
use kinds, only: dp
USE constants, ONLY : RY_TO_THZ, RY_TO_CMM1
USE constants, ONLY : ry_to_thz, ry_to_cmm1
implicit none
! input
integer nax, nat, iout
@ -324,16 +324,10 @@ subroutine writemodes (nax,nat,q,w2,z,iout)
! local
integer nat3, na, ipol, i, j
real(DP):: freq(3*nat)
real(DP):: rydthz,rydcm1,cm1thz,znorm
real(DP):: znorm
!
nat3=3*nat
!
! conversion factors RYD=>THZ, RYD=>1/CM e 1/CM=>THZ
!
rydthz = RY_TO_THZ
rydcm1 = RY_TO_CMM1
cm1thz = RY_TO_THZ/RY_TO_CMM1
!
! write frequencies and normalised displacements
!
write(iout,'(5x,''diagonalizing the dynamical matrix ...''/)')
@ -341,9 +335,9 @@ subroutine writemodes (nax,nat,q,w2,z,iout)
write(iout,'(1x,74(''*''))')
do i = 1,nat3
!
freq(i)= sqrt(abs(w2(i)))*rydcm1
freq(i)= sqrt(abs(w2(i)))
if (w2(i).lt.0.0_DP) freq(i) = -freq(i)
write (iout,9010) i, freq(i)*cm1thz, freq(i)
write (iout,9010) i, freq(i)*ry_to_thz, freq(i)*ry_to_cmm1
znorm = 0.0d0
do j=1,nat3
znorm=znorm+abs(z(j,i))**2
@ -359,7 +353,7 @@ subroutine writemodes (nax,nat,q,w2,z,iout)
! if (flvec.ne.' ') then
! open (unit=iout,file=flvec,status='unknown',form='unformatted')
! write(iout) nat, nat3, (ityp(i),i=1,nat), (q(i),i=1,3)
! write(iout) (freq(i),i=1,nat3), ((z(i,j),i=1,nat3),j=1,nat3)
! write(iout) (freq(i)*ry_to_cmm1,i=1,nat3), ((z(i,j),i=1,nat3),j=1,nat3)
! close(iout)
! end if
!
@ -377,6 +371,7 @@ subroutine writemolden (flmol, gamma, nat, atm, a0, tau, ityp, w2, z)
! write modes on output file in a molden-friendly way
!
use kinds, only: dp
USE constants, ONLY : ry_to_cmm1
implicit none
! input
integer :: nat, ityp(nat)
@ -388,7 +383,7 @@ subroutine writemolden (flmol, gamma, nat, atm, a0, tau, ityp, w2, z)
! local
integer :: nat3, na, ipol, i, j, iout
real(DP) :: freq(3*nat)
real(DP) :: rydcm1, znorm
real(DP) :: znorm
!
if (flmol.eq.' ') then
return
@ -398,15 +393,13 @@ subroutine writemolden (flmol, gamma, nat, atm, a0, tau, ityp, w2, z)
end if
nat3=3*nat
!
rydcm1 = 13.6058d0*8065.5d0
!
! write frequencies and normalised displacements
!
write(iout,'(''[Molden Format]'')')
!
write(iout,'(''[FREQ]'')')
do i = 1,nat3
freq(i)= sqrt(abs(w2(i)))*rydcm1
freq(i)= sqrt(abs(w2(i)))*ry_to_cmm1
if (w2(i).lt.0.0d0) freq(i) = 0.0d0
write (iout,'(f8.2)') freq(i)
end do