mirror of https://gitlab.com/QEF/q-e.git
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@ -152,6 +152,11 @@
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DO itemp = 1, nstemp
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WRITE(stdout, '(/5x,a,f10.6,a)' ) 'Temperature T = ', gtemp(itemp) * ryd2ev, ' eV'
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ENDDO
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IF (nstemp .GT. 1) THEN
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WRITE(stdout, '(/5x,a)') 'Indirect optical calculations with multiple temperatures.'
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WRITE(stdout, '(/5x,a)') 'This type of calculations can be very expensive.'
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WRITE(stdout, '(/5x,a)') 'Consider calculting one temperature per calculation instead. '
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ENDIF
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!
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!IF (.NOT. ALLOCATED (omegap) ) ALLOCATE(omegap(nomega))
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!IF (.NOT. ALLOCATED (epsilon2_abs) ) ALLOCATE(epsilon2_abs(3, nomega, neta))
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@ -283,10 +288,12 @@
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cfac / omegap(iw)**2 * pfac * weighta * ABS(s1a(ipol) + s2a(ipol))**2 / (2 * wq(imode) * omega)
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epsilon2_abs(ipol, iw, m, itemp) = epsilon2_abs(ipol, iw, m, itemp) + (wkf(ikk) / 2.0) * wqf(iq) * &
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cfac / omegap(iw)**2 * pface * weighte * ABS(s1e(ipol) + s2e(ipol))**2 / (2 * wq(imode) * omega)
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epsilon2_abs_lorenz(ipol, iw, m, itemp) = epsilon2_abs_lorenz(ipol, iw, m, itemp) + (wkf(ikk) / 2.0) * wqf(iq) * &
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epsilon2_abs_lorenz(ipol, iw, m, itemp) = epsilon2_abs_lorenz(ipol, iw, m, itemp) + &
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(wkf(ikk) / 2.0) * wqf(iq) * &
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cfac / omegap(iw)**2 * pfac * ABS(s1a(ipol) + s2a(ipol))**2 / (2 * wq(imode) * omega) * &
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(degaussw / (degaussw**2 + (ekq - ekk - omegap(iw) - wq(imode))**2)) / pi
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epsilon2_abs_lorenz(ipol, iw, m, itemp) = epsilon2_abs_lorenz(ipol, iw, m, itemp) + (wkf(ikk) / 2.0) * wqf(iq) * &
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epsilon2_abs_lorenz(ipol, iw, m, itemp) = epsilon2_abs_lorenz(ipol, iw, m, itemp) + &
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(wkf(ikk) / 2.0) * wqf(iq) * &
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cfac / omegap(iw)**2 * pface * ABS(s1e(ipol) + s2e(ipol))**2 / (2 * wq(imode) * omega) * &
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(degaussw / (degaussw**2 + (ekq - ekk - omegap(iw) + wq(imode))**2 )) / pi
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ENDDO ! ipol
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@ -333,7 +333,8 @@
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!
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! Mode-resolved
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IF (iverbosity == 3) THEN
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sigmai_mode(ibnd, imode, ik + lower_bnd - 1, itemp) = sigmai_mode(ibnd, imode, ik + lower_bnd - 1, itemp) + g2 * weight
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sigmai_mode(ibnd, imode, ik + lower_bnd - 1, itemp) = sigmai_mode(ibnd, imode, ik + lower_bnd - 1, itemp) + &
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g2 * weight
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ENDIF
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!
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! Z FACTOR: -\frac{\partial\Re\Sigma}{\partial\omega}
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@ -465,7 +466,8 @@
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zi_all(ibnd, ik, itemp) = one / (one + zi_all(ibnd, ik, itemp))
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!
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WRITE(stdout, 102) ibndmin - 1 + ibnd, ryd2ev * ekk, ryd2mev * sigmar_all(ibnd, ik, itemp), &
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ryd2mev * sigmai_all(ibnd,ik, itemp), zi_all(ibnd, ik, itemp), one / zi_all(ibnd, ik, itemp) - one
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ryd2mev * sigmai_all(ibnd,ik, itemp), zi_all(ibnd, ik, itemp), &
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one / zi_all(ibnd, ik, itemp) - one
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IF (iverbosity == 3) THEN
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DO imode = 1, nmodes
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WRITE(linewidth_elself, '(i9, 2x)', ADVANCE = 'no') ik
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@ -501,7 +503,8 @@
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!zi_all(ibnd,ik) = one / (one + zi_all(ibnd,ik))
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!
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WRITE(stdout, '(2i9, 5f12.4)') ik, ibndmin - 1 + ibnd, ryd2ev * ekk, ryd2mev * sigmar_all(ibnd, ik, itemp), &
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ryd2mev * sigmai_all(ibnd, ik, itemp), zi_all(ibnd, ik, itemp), one / zi_all(ibnd, ik, itemp) - one
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ryd2mev * sigmai_all(ibnd, ik, itemp), zi_all(ibnd, ik, itemp), &
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one / zi_all(ibnd, ik, itemp) - one
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!
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ENDDO
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!
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@ -906,8 +909,10 @@
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!
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DO imode = 1, nmodes
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!
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WRITE(stdout, 102) imode, lambda_all(imode, iq, ismear, itemp), ryd2mev * gamma_all(imode, iq, ismear, itemp), ryd2mev * wq(imode)
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WRITE(stdout, 104) imode, lambda_v_all(imode, iq, ismear, itemp), ryd2mev * gamma_v_all(imode, iq, ismear, itemp), ryd2mev * wq(imode)
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WRITE(stdout, 102) imode, lambda_all(imode, iq, ismear, itemp), &
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ryd2mev * gamma_all(imode, iq, ismear, itemp), ryd2mev * wq(imode)
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WRITE(stdout, 104) imode, lambda_v_all(imode, iq, ismear, itemp), &
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ryd2mev * gamma_v_all(imode, iq, ismear, itemp), ryd2mev * wq(imode)
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!
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ENDDO
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!
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@ -1410,7 +1415,8 @@
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zi_all(ibnd, ik, itemp) = one / (one + zi_all(ibnd, ik, itemp))
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!
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WRITE(stdout, 102) ibndmin - 1 + ibnd, ryd2ev * ekk, ryd2mev * sigmar_all(ibnd, ik, itemp), &
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ryd2mev * sigmai_all(ibnd, ik, itemp), zi_all(ibnd, ik, itemp), one / zi_all(ibnd, ik, itemp) - one
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ryd2mev * sigmai_all(ibnd, ik, itemp), zi_all(ibnd, ik, itemp), &
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one / zi_all(ibnd, ik, itemp) - one
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WRITE(linewidth_elself, '(i9, 2x)', ADVANCE = 'no') ik
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WRITE(linewidth_elself, '(i9, 2x)', ADVANCE = 'no') ibndmin - 1 + ibnd
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WRITE(linewidth_elself, '(E22.14, 2x)', ADVANCE = 'no') ryd2ev * ekk
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@ -278,7 +278,8 @@
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weight = wqf(iq) * REAL(fact)
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!
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! \Re\Sigma [Eq. 3 in Comput. Phys. Commun. 209, 116 (2016)]
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esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) + g2 * weight
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esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) + &
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g2 * weight
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!
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! SP : Application of the sum rule
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esigmar0 = - g2 * wqf(iq) * REAL((fact1 / etmp1) + (fact2 / etmp2))
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@ -287,7 +288,8 @@
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weight = wqf(iq) * AIMAG(fact)
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!
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! \Im\Sigma [Eq. 3 in Comput. Phys. Commun. 209, 116 (2016)]
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esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) + g2 * weight
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esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) + &
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g2 * weight
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!
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ENDDO
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ENDDO !jbnd
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@ -366,7 +368,8 @@
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ikk = 2 * ik - 1
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ikq = ikk + 1
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!
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WRITE(stdout, '(/5x, "ik = ", i5, " coord.: ", 3f12.7, " Temp. : ", f8.3)') ik, xkf_all(:, ikk), gtemp(itemp) * ryd2ev / kelvin2eV
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WRITE(stdout, '(/5x, "ik = ", i5, " coord.: ", 3f12.7, " Temp. : ", f8.3)') ik, xkf_all(:, ikk), &
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gtemp(itemp) * ryd2ev / kelvin2eV
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WRITE(stdout, '(5x, a)') REPEAT('-', 67)
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!
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DO iw = 1, nw_specfun
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!
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specfun_sum = specfun_sum + a_all(iw, ik, itemp) * fermi(iw) * dw
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!
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IF (me_pool == 0) WRITE(iospectral, '(2x, i7, 2x, f10.5, 2x, E12.5)') ik, ryd2ev * ww(iw), a_all(iw, ik, itemp) / ryd2mev
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IF (me_pool == 0) WRITE(iospectral, '(2x, i7, 2x, f10.5, 2x, E12.5)') ik, ryd2ev * ww(iw), &
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a_all(iw, ik, itemp) / ryd2mev
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!
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ENDDO
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!
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@ -1168,16 +1172,19 @@
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weight = wqf(iq) * REAL(fact)
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!
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! \Re\Sigma [Eq. 3 in Comput. Phys. Commun. 209, 116 (2016)]
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esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) + g2 * weight
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esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) + &
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g2 * weight
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!
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! SP : Application of the sum rule
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esigmar0 = - g2 * wqf(iq) * REAL((fact1 / etmp1) + (fact2 / etmp2))
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esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) - esigmar0
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esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmar_all(ibnd, ik + lower_bnd - 1, iw, itemp) - &
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esigmar0
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!
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weight = wqf(iq) * AIMAG(fact)
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!
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! \Im\Sigma [Eq. 3 in Comput. Phys. Commun. 209, 116 (2016)]
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esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) + g2 * weight
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esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) = esigmai_all(ibnd, ik + lower_bnd - 1, iw, itemp) + &
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g2 * weight
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!
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ENDDO
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ENDDO !jbnd
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ikk = 2 * ik - 1
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ikq = ikk + 1
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!
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WRITE(stdout, '(/5x, "ik = ", i5, " coord.: ", 3f12.7, " Temp.: ", f8.3 )') ik, xkf_all(:, ikk), gtemp(itemp) * ryd2ev / kelvin2eV
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WRITE(stdout, '(/5x, "ik = ", i5, " coord.: ", 3f12.7, " Temp.: ", f8.3 )') ik, xkf_all(:, ikk), &
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gtemp(itemp) * ryd2ev / kelvin2eV
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WRITE(stdout, '(5x, a)') REPEAT('-', 67)
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!
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DO iw = 1, nw_specfun
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fermi(iw) = wgauss(-ww(iw) * inv_eptemp, -99)
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specfun_sum = specfun_sum + a_all(iw, ik, itemp) * fermi(iw) * dw !/ ryd2mev
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!
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IF (me_pool == 0) WRITE(iospectral, '(2x, i7, 2x, f10.5, 2x, E12.5)') ik, ryd2ev * ww(iw), a_all(iw, ik, itemp) / ryd2mev
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IF (me_pool == 0) WRITE(iospectral, '(2x, i7, 2x, f10.5, 2x, E12.5)') ik, ryd2ev * ww(iw), &
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a_all(iw, ik, itemp) / ryd2mev
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ENDDO
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!
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IF (me_pool == 0) WRITE(iospectral, '(a)') ' '
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