Hello,
This is because of some change (concerning parameters) in the last
few versions of libxc. The attached libxc.F will be in the next
version of WIEN2k.
FT
On Sunday 2017-12-31 04:24, Arthur H. Edwards wrote:
Date: Sun, 31 Dec 2017 04:24:04
From: Arthur H. Edwards <edwards...@fastmail.fm>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] xc_f03_mgga_x_tb09_set_params
I got WIEN2k_17 compiled on a Linux machine (x86-64) running 16.04 Ubuntu. I am
now having difficulty compiling with libxc. There is a routine,
xc_f03_mgga_x_tb09_set_params, that is referenced but is not found. I have
looked at the code in libxc, and there is, in fact, no such routine. Because
the call only appears in two if-statments for, I assume, a specific XC
potential, and because I do not foresee using any meta gga XC potentials, I
have simply commented the two lines out. Specifically, they appear in
SRC_lapw0, in libxc.F, in lines 45 and 112. After commenting these lines out,
lapw0 compiled successfully.
Art Edwards
--
Arthur H. Edwards
edwards...@fastmail.fm
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subroutine libxc(rhoup,gxu,gyu,gzu,ggxu,ggyu,ggzu,g2rhoup,tauup, &
rhodn,gxd,gyd,gzd,ggxd,ggyd,ggzd,g2rhodn,taudn, &
ggx,ggy,ggz,grhoggrho,exc,vxcup,vxcdn,jspin,id_func)
#ifdef LIBXC
use xcparam, only : xcconst
use xc_f03_lib_m
implicit none
TYPE(xc_f03_func_t) :: xc_func
TYPE(xc_f03_func_info_t) :: xc_info
integer, intent(in) :: jspin, id_func
real*8, intent(in) :: &
rhoup, gxu, gyu, gzu, ggxu, ggyu, ggzu, g2rhoup, tauup, &
rhodn, gxd, gyd, gzd, ggxd, ggyd, ggzd, g2rhodn, taudn, &
ggx, ggy, ggz, grhoggrho
real*8, intent(inout) :: exc(1), vxcup, vxcdn
real*8 :: grho2, grhoup2, grhodn2, grhoupdn, &
grhoupggrhoup, grhodnggrhodn, grhoupggrhodn, grhodnggrhoup, &
grhoupggrho, grhodnggrho, &
gsigma1grhoup, gsigma2grhoup, gsigma3grhoup, &
gsigma1grhodn, gsigma2grhodn, gsigma3grhodn, &
rho(2), sigma(3), lapl_rho(2), tau(2), &
vrho(2), vsigma(3), vlapl_rho(2), vtau(2), &
v2rho2(3), v2rhosigma(6), v2sigma2(6), &
f1, f2, f3, f4, xcconstvec(1)
vrho(:) = 0.0d0
vsigma(:) = 0.0d0
vlapl_rho(:) = 0.0d0
vtau(:) = 0.0d0
v2rho2(:) = 0.0d0
v2rhosigma(:) = 0.0d0
v2sigma2(:) = 0.0d0
if (jspin .eq. 1) then
call xc_f03_func_init(xc_func,id_func,XC_UNPOLARIZED)
xc_info = xc_f03_func_get_info(xc_func)
if (id_func .eq. 208) then
xcconstvec(1) = xcconst
call xc_f03_func_set_ext_params(xc_func,xcconstvec)
endif
select case(xc_f03_func_info_get_family(xc_info))
case (xc_family_lda)
rho(1) = rhoup + rhodn
call xc_f03_lda_exc_vxc(xc_func,1,rho(1),exc(1),vrho(1))
vxcup = vrho(1)
vxcdn = vxcup
case (xc_family_gga,xc_family_hyb_gga)
rho(1) = rhoup + rhodn
sigma(1) = (gxu+gxd)**2 + (gyu+gyd)**2 + (gzu+gzd)**2
if ((id_func .eq. 160) .or. (id_func .eq. 182)) then
call xc_f03_gga_vxc(xc_func,1,rho(1),sigma(1),vrho(1),vsigma(1))
exc(1) = 0.0d0
vxcup = vrho(1)
vxcdn = vxcup
else
call xc_f03_gga_exc_vxc(xc_func,1,rho(1),sigma(1),exc(1),vrho(1),vsigma(1))
call xc_f03_gga_fxc(xc_func,1,rho(1),sigma(1),v2rho2(1),v2rhosigma(1),v2sigma2(1))
vxcup = vrho(1) - 2.0d0*v2rhosigma(1)*sigma(1) - &
4.0d0*v2sigma2(1)*sqrt(sigma(1))*grhoggrho - &
2.0d0*vsigma(1)*(g2rhoup+g2rhodn)
vxcdn = vxcup
endif
case (xc_family_mgga,xc_family_hyb_mgga)
rho(1) = rhoup + rhodn
sigma(1) = (gxu+gxd)**2 + (gyu+gyd)**2 + (gzu+gzd)**2
lapl_rho(1) = g2rhoup + g2rhodn
tau(1) = max(tauup+taudn,sigma(1)/(8.0d0*rho(1)))
if ((id_func .eq. 207) .or. (id_func .eq. 208) .or. (id_func .eq. 209)) then
call xc_f03_mgga_vxc(xc_func,1,rho(1),sigma(1),lapl_rho(1),tau(1), &
vrho(1),vsigma(1),vlapl_rho(1),vtau(1))
exc(1) = 0.0d0
vxcup = vrho(1)
vxcdn = vxcup
else
call xc_f03_mgga_exc(xc_func,1,rho(1),sigma(1),lapl_rho(1),tau(1),exc(1))
vxcup = 0.0d0
vxcdn = 0.0d0
endif
end select
elseif (jspin .eq. 2) then
call xc_f03_func_init(xc_func,id_func,XC_POLARIZED)
xc_info = xc_f03_func_get_info(xc_func)
if (id_func .eq. 208) then
xcconstvec(1) = xcconst
call xc_f03_func_set_ext_params(xc_func,xcconstvec)
endif
select case(xc_f03_func_info_get_family(xc_info))
case (xc_family_lda)
rho(1) = rhoup
rho(2) = rhodn
call xc_f03_lda_exc_vxc(xc_func,1,rho(1),exc(1),vrho(1))
vxcup = vrho(1)
vxcdn = vrho(2)
case (xc_family_gga,xc_family_hyb_gga)
grho2 = (gxu+gxd)**2 + (gyu+gyd)**2 + (gzu+gzd)**2
grhoup2 = gxu**2 + gyu**2 + gzu**2
grhodn2 = gxd**2 + gyd**2 + gzd**2
grhoupdn = gxu*gxd + gyu*gyd + gzu*gzd
grhoupggrhoup = gxu*ggxu + gyu*ggyu + gzu*ggzu
grhodnggrhodn = gxd*ggxd + gyd*ggyd + gzd*ggzd
grhoupggrhodn = gxu*ggxd + gyu*ggyd + gzu*ggzd
grhodnggrhoup = gxd*ggxu + gyd*ggyu + gzd*ggzu
grhoupggrho = gxu*ggx + gyu*ggy + gzu*ggz
grhodnggrho = gxd*ggx + gyd*ggy + gzd*ggz
gsigma1grhoup = 2.0d0*sqrt(grhoup2)*grhoupggrhoup
gsigma3grhoup = 2.0d0*sqrt(grhodn2)*grhoupggrhodn
gsigma1grhodn = 2.0d0*sqrt(grhoup2)*grhodnggrhoup
gsigma3grhodn = 2.0d0*sqrt(grhodn2)*grhodnggrhodn
gsigma2grhoup = sqrt(grho2)*grhoupggrho - 0.5d0*(gsigma1grhoup + gsigma3grhoup)
gsigma2grhodn = sqrt(grho2)*grhodnggrho - 0.5d0*(gsigma1grhodn + gsigma3grhodn)
rho(1) = rhoup
rho(2) = rhodn
sigma(1) = grhoup2
sigma(2) = grhoupdn
sigma(3) = grhodn2
if ((id_func .eq. 160) .or. (id_func .eq. 182)) then
call xc_f03_gga_vxc(xc_func,1,rho(1),sigma(1),vrho(1),vsigma(1))
exc(1) = 0.0d0
vxcup = vrho(1)
vxcdn = vrho(2)
else
call xc_f03_gga_exc_vxc(xc_func,1,rho(1),sigma(1),exc(1),vrho(1),vsigma(1))
call xc_f03_gga_fxc(xc_func,1,rho(1),sigma(1),v2rho2(1),v2rhosigma(1),v2sigma2(1))
f1 = 2.0d0*( &
v2rhosigma(1)*grhoup2 + &
v2rhosigma(4)*grhoupdn + &
v2sigma2(1)*gsigma1grhoup + &
v2sigma2(2)*gsigma2grhoup + &
v2sigma2(3)*gsigma3grhoup)
f2 = 2.0d0*vsigma(1)*g2rhoup
f3 = v2rhosigma(2)*grhoupdn + &
v2rhosigma(5)*grhodn2 + &
v2sigma2(2)*gsigma1grhodn + &
v2sigma2(4)*gsigma2grhodn + &
v2sigma2(5)*gsigma3grhodn
f4 = vsigma(2)*g2rhodn
vxcup = vrho(1) - f1 - f2 - f3 - f4
f1 = 2.0d0*( &
v2rhosigma(6)*grhodn2 + &
v2rhosigma(3)*grhoupdn + &
v2sigma2(6)*gsigma3grhodn + &
v2sigma2(5)*gsigma2grhodn + &
v2sigma2(3)*gsigma1grhodn)
f2 = 2.0d0*vsigma(3)*g2rhodn
f3 = v2rhosigma(5)*grhoupdn + &
v2rhosigma(2)*grhoup2 + &
v2sigma2(5)*gsigma3grhoup + &
v2sigma2(4)*gsigma2grhoup + &
v2sigma2(2)*gsigma1grhoup
f4 = vsigma(2)*g2rhoup
vxcdn = vrho(2) - f1 - f2 - f3 - f4
endif
case (xc_family_mgga,xc_family_hyb_mgga)
rho(1) = rhoup
rho(2) = rhodn
sigma(1) = gxu**2 + gyu**2 + gzu**2
sigma(2) = gxu*gxd + gyu*gyd + gzu*gzd
sigma(3) = gxd**2 + gyd**2 + gzd**2
lapl_rho(1) = g2rhoup
lapl_rho(2) = g2rhodn
tau(1) = max(tauup,sigma(1)/(8.0d0*rho(1)))
tau(2) = max(taudn,sigma(3)/(8.0d0*rho(2)))
if ((id_func .eq. 207) .or. (id_func .eq. 208) .or. (id_func .eq. 209)) then
call xc_f03_mgga_vxc(xc_func,1,rho(1),sigma(1),lapl_rho(1),tau(1), &
vrho(1),vsigma(1),vlapl_rho(1),vtau(1))
exc(1) = 0.0d0
vxcup = vrho(1)
vxcdn = vrho(2)
else
call xc_f03_mgga_exc(xc_func,1,rho(1),sigma(1),lapl_rho(1),tau(1),exc(1))
vxcup = 0.0d0
vxcdn = 0.0d0
endif
end select
endif
call xc_f03_func_end(xc_func)
#endif
end
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