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quantum-espresso
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zx199323 2020-07-09 10:30:45 -07:00
parent eeaa115aa3
commit 62c51664fa
3 changed files with 39 additions and 17 deletions
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11
EPW/src/indabs.f90
View File

@ -152,6 +152,11 @@
DO itemp = 1, nstemp
WRITE(stdout, '(/5x,a,f10.6,a)' ) 'Temperature T = ', gtemp(itemp) * ryd2ev, ' eV'
ENDDO
IF (nstemp .GT. 1) THEN
WRITE(stdout, '(/5x,a)') 'Indirect optical calculations with multiple temperatures.'
WRITE(stdout, '(/5x,a)') 'This type of calculations can be very expensive.'
WRITE(stdout, '(/5x,a)') 'Consider calculting one temperature per calculation instead. '
ENDIF
!
!IF (.NOT. ALLOCATED (omegap) ) ALLOCATE(omegap(nomega))
!IF (.NOT. ALLOCATED (epsilon2_abs) ) ALLOCATE(epsilon2_abs(3, nomega, neta))
@ -283,10 +288,12 @@
cfac / omegap(iw)**2 * pfac * weighta * ABS(s1a(ipol) + s2a(ipol))**2 / (2 * wq(imode) * omega)
epsilon2_abs(ipol, iw, m, itemp) = epsilon2_abs(ipol, iw, m, itemp) + (wkf(ikk) / 2.0) * wqf(iq) * &
cfac / omegap(iw)**2 * pface * weighte * ABS(s1e(ipol) + s2e(ipol))**2 / (2 * wq(imode) * omega)
epsilon2_abs_lorenz(ipol, iw, m, itemp) = epsilon2_abs_lorenz(ipol, iw, m, itemp) + (wkf(ikk) / 2.0) * wqf(iq) * &
epsilon2_abs_lorenz(ipol, iw, m, itemp) = epsilon2_abs_lorenz(ipol, iw, m, itemp) + &
(wkf(ikk) / 2.0) * wqf(iq) * &
cfac / omegap(iw)**2 * pfac * ABS(s1a(ipol) + s2a(ipol))**2 / (2 * wq(imode) * omega) * &
(degaussw / (degaussw**2 + (ekq - ekk - omegap(iw) - wq(imode))**2)) / pi
epsilon2_abs_lorenz(ipol, iw, m, itemp) = epsilon2_abs_lorenz(ipol, iw, m, itemp) + (wkf(ikk) / 2.0) * wqf(iq) * &
epsilon2_abs_lorenz(ipol, iw, m, itemp) = epsilon2_abs_lorenz(ipol, iw, m, itemp) + &
(wkf(ikk) / 2.0) * wqf(iq) * &
cfac / omegap(iw)**2 * pface * ABS(s1e(ipol) + s2e(ipol))**2 / (2 * wq(imode) * omega) * &
(degaussw / (degaussw**2 + (ekq - ekk - omegap(iw) + wq(imode))**2 )) / pi
ENDDO ! ipol

18
EPW/src/selfen.f90
View File

@ -333,7 +333,8 @@
!
! Mode-resolved
IF (iverbosity == 3) THEN
sigmai_mode(ibnd, imode, ik + lower_bnd - 1, itemp) = sigmai_mode(ibnd, imode, ik + lower_bnd - 1, itemp) + g2 * weight
sigmai_mode(ibnd, imode, ik + lower_bnd - 1, itemp) = sigmai_mode(ibnd, imode, ik + lower_bnd - 1, itemp) + &
g2 * weight
ENDIF
!
! Z FACTOR: -\frac{\partial\Re\Sigma}{\partial\omega}
@ -465,7 +466,8 @@
zi_all(ibnd, ik, itemp) = one / (one + zi_all(ibnd, ik, itemp))
!
WRITE(stdout, 102) ibndmin - 1 + ibnd, ryd2ev * ekk, ryd2mev * sigmar_all(ibnd, ik, itemp), &
ryd2mev * sigmai_all(ibnd,ik, itemp), zi_all(ibnd, ik, itemp), one / zi_all(ibnd, ik, itemp) - one
ryd2mev * sigmai_all(ibnd,ik, itemp), zi_all(ibnd, ik, itemp), &
one / zi_all(ibnd, ik, itemp) - one
IF (iverbosity == 3) THEN
DO imode = 1, nmodes
WRITE(linewidth_elself, '(i9, 2x)', ADVANCE = 'no') ik
@ -501,7 +503,8 @@
!zi_all(ibnd,ik) = one / (one + zi_all(ibnd,ik))
!
WRITE(stdout, '(2i9, 5f12.4)') ik, ibndmin - 1 + ibnd, ryd2ev * ekk, ryd2mev * sigmar_all(ibnd, ik, itemp), &
ryd2mev * sigmai_all(ibnd, ik, itemp), zi_all(ibnd, ik, itemp), one / zi_all(ibnd, ik, itemp) - one
ryd2mev * sigmai_all(ibnd, ik, itemp), zi_all(ibnd, ik, itemp), &
one / zi_all(ibnd, ik, itemp) - one
!
ENDDO
!
@ -906,8 +909,10 @@
!
DO imode = 1, nmodes
!
WRITE(stdout, 102) imode, lambda_all(imode, iq, ismear, itemp), ryd2mev * gamma_all(imode, iq, ismear, itemp), ryd2mev * wq(imode)
WRITE(stdout, 104) imode, lambda_v_all(imode, iq, ismear, itemp), ryd2mev * gamma_v_all(imode, iq, ismear, itemp), ryd2mev * wq(imode)
WRITE(stdout, 102) imode, lambda_all(imode, iq, ismear, itemp), &
ryd2mev * gamma_all(imode, iq, ismear, itemp), ryd2mev * wq(imode)
WRITE(stdout, 104) imode, lambda_v_all(imode, iq, ismear, itemp), &
ryd2mev * gamma_v_all(imode, iq, ismear, itemp), ryd2mev * wq(imode)
!
ENDDO
!
@ -1410,7 +1415,8 @@
zi_all(ibnd, ik, itemp) = one / (one + zi_all(ibnd, ik, itemp))
!
WRITE(stdout, 102) ibndmin - 1 + ibnd, ryd2ev * ekk, ryd2mev * sigmar_all(ibnd, ik, itemp), &
ryd2mev * sigmai_all(ibnd, ik, itemp), zi_all(ibnd, ik, itemp), one / zi_all(ibnd, ik, itemp) - one
ryd2mev * sigmai_all(ibnd, ik, itemp), zi_all(ibnd, ik, itemp), &
one / zi_all(ibnd, ik, itemp) - one
WRITE(linewidth_elself, '(i9, 2x)', ADVANCE = 'no') ik
WRITE(linewidth_elself, '(i9, 2x)', ADVANCE = 'no') ibndmin - 1 + ibnd
WRITE(linewidth_elself, '(E22.14, 2x)', ADVANCE = 'no') ryd2ev * ekk

27
EPW/src/spectral_func.f90
View File

@ -278,7 +278,8 @@
weight = wqf(iq) * REAL(fact)
!
! \Re\Sigma [Eq. 3 in Comput. Phys. Commun. 209, 116 (2016)]
esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) + g2 * weight
esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) + &
g2 * weight
!
! SP : Application of the sum rule
esigmar0 = - g2 * wqf(iq) * REAL((fact1 / etmp1) + (fact2 / etmp2))
@ -287,7 +288,8 @@
weight = wqf(iq) * AIMAG(fact)
!
! \Im\Sigma [Eq. 3 in Comput. Phys. Commun. 209, 116 (2016)]
esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) + g2 * weight
esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) + &
g2 * weight
!
ENDDO
ENDDO !jbnd
@ -366,7 +368,8 @@
ikk = 2 * ik - 1
ikq = ikk + 1
!
WRITE(stdout, '(/5x, "ik = ", i5, " coord.: ", 3f12.7, " Temp. : ", f8.3)') ik, xkf_all(:, ikk), gtemp(itemp) * ryd2ev / kelvin2eV
WRITE(stdout, '(/5x, "ik = ", i5, " coord.: ", 3f12.7, " Temp. : ", f8.3)') ik, xkf_all(:, ikk), &
gtemp(itemp) * ryd2ev / kelvin2eV
WRITE(stdout, '(5x, a)') REPEAT('-', 67)
!
DO iw = 1, nw_specfun
@ -400,7 +403,8 @@
!
specfun_sum = specfun_sum + a_all(iw, ik, itemp) * fermi(iw) * dw
!
IF (me_pool == 0) WRITE(iospectral, '(2x, i7, 2x, f10.5, 2x, E12.5)') ik, ryd2ev * ww(iw), a_all(iw, ik, itemp) / ryd2mev
IF (me_pool == 0) WRITE(iospectral, '(2x, i7, 2x, f10.5, 2x, E12.5)') ik, ryd2ev * ww(iw), &
a_all(iw, ik, itemp) / ryd2mev
!
ENDDO
!
@ -1168,16 +1172,19 @@
weight = wqf(iq) * REAL(fact)
!
! \Re\Sigma [Eq. 3 in Comput. Phys. Commun. 209, 116 (2016)]
esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) + g2 * weight
esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) + &
g2 * weight
!
! SP : Application of the sum rule
esigmar0 = - g2 * wqf(iq) * REAL((fact1 / etmp1) + (fact2 / etmp2))
esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) - esigmar0
esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) - &
esigmar0
!
weight = wqf(iq) * AIMAG(fact)
!
! \Im\Sigma [Eq. 3 in Comput. Phys. Commun. 209, 116 (2016)]
esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) + g2 * weight
esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) + &
g2 * weight
!
ENDDO
ENDDO !jbnd
@ -1256,7 +1263,8 @@
ikk = 2 * ik - 1
ikq = ikk + 1
!
WRITE(stdout, '(/5x, "ik = ", i5, " coord.: ", 3f12.7, " Temp.: ", f8.3 )') ik, xkf_all(:, ikk), gtemp(itemp) * ryd2ev / kelvin2eV
WRITE(stdout, '(/5x, "ik = ", i5, " coord.: ", 3f12.7, " Temp.: ", f8.3 )') ik, xkf_all(:, ikk), &
gtemp(itemp) * ryd2ev / kelvin2eV
WRITE(stdout, '(5x, a)') REPEAT('-', 67)
!
DO iw = 1, nw_specfun
@ -1289,7 +1297,8 @@
fermi(iw) = wgauss(-ww(iw) * inv_eptemp, -99)
specfun_sum = specfun_sum + a_all(iw, ik, itemp) * fermi(iw) * dw !/ ryd2mev
!
IF (me_pool == 0) WRITE(iospectral, '(2x, i7, 2x, f10.5, 2x, E12.5)') ik, ryd2ev * ww(iw), a_all(iw, ik, itemp) / ryd2mev
IF (me_pool == 0) WRITE(iospectral, '(2x, i7, 2x, f10.5, 2x, E12.5)') ik, ryd2ev * ww(iw), &
a_all(iw, ik, itemp) / ryd2mev
ENDDO
!
IF (me_pool == 0) WRITE(iospectral, '(a)') ' '