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removed a floating point exception in routines_exc_sr_lda.irp.f

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This commit is contained in:
Emmanuel Giner 2020-06-08 12:24:35 +02:00
parent 408257dbfd
commit ff15a50895
1 changed files with 82 additions and 39 deletions
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121
src/dft_utils_func/routines_exc_sr_lda.irp.f
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@ -114,6 +114,7 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
double precision :: f12,f13,f14,f32,f23,f43,f16
double precision :: ckf
double precision :: a, akf,a2, a3
double precision :: exp_f14a2
z0 = 0.D0
z1 = 1.D0
@ -153,8 +154,13 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
!Intermediate values of a
elseif (a.le.100d0) then
ex_a = - (rho_a_2*(z24*rho_a_2/pi)**f13) * (z3/z8-a*(sqpi*derf(f12/a)+(z2*a-z4*a3)*dexp(-f14/a2)-z3*a+z4*a3))
vx_a = -(z3*rho_a_2/pi)**f13 + z2*a*mu/pi*(dexp(-f14/a2)-z1)+mu/sqpi * derf(f12/a)
if(dabs(f14/a2).lt.50.d0)then
exp_f14a2 = dexp(-f14/a2)
else
exp_f14a2 = 0.d0
endif
ex_a = - (rho_a_2*(z24*rho_a_2/pi)**f13) * (z3/z8-a*(sqpi*derf(f12/a)+(z2*a-z4*a3)* exp_f14a2 -z3*a+z4*a3))
vx_a = -(z3*rho_a_2/pi)**f13 + z2*a*mu/pi*(exp_f14a2 - z1)+mu/sqpi * derf(f12/a)
!Expansion for large a
@ -185,8 +191,13 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
!Intermediate values of a
elseif (a.le.100d0) then
ex_b = - (rho_b_2*(z24*rho_b_2/pi)**f13)*(z3/z8-a*(sqpi*derf(f12/a)+(z2*a-z4*a3)*dexp(-f14/a2)-z3*a+z4*a3))
vx_b = -(z3*rho_b_2/pi)**f13+ z2*a*mu/pi*(dexp(-f14/a2)-z1)+mu/sqpi* derf(f12/a)
if(dabs(f14/a2).lt.50.d0)then
exp_f14a2 = dexp(-f14/a2)
else
exp_f14a2 = 0.d0
endif
ex_b = - (rho_b_2*(z24*rho_b_2/pi)**f13)*(z3/z8-a*(sqpi*derf(f12/a)+(z2*a-z4*a3)*exp_f14a2-z3*a+z4*a3))
vx_b = -(z3*rho_b_2/pi)**f13+ z2*a*mu/pi*(exp_f14a2-z1)+mu/sqpi* derf(f12/a)
!Expansion for large a
elseif (a.lt.1.d+9) then
@ -305,7 +316,11 @@ end
double precision t1,t2,tdexp,t3,t4,t5
eta=19.0d0
fak=2.540118935556d0*dexp(-eta*a*a)
if(dabs(eta*a*a).lt.50.d0)then
fak=2.540118935556d0*dexp(-eta*a*a)
else
fak=0.d0
endif
dfakda=-2.0d0*eta*a*fak
if(a .lt. 0.075d0) then
@ -377,17 +392,29 @@ subroutine ecorrlr(rs,z,mu,eclr)
b0=adib*rs
d2anti=(q1a*rs+q2a*rs**2)*exp(-abs(q3a)*rs)/rs**2
d3anti=(t1a*rs+t2a*rs**2)*exp(-abs(t3a)*rs)/rs**3
double precision :: exp_q3a_rs
if(dabs(q3a*rs).lt.50.d0)then
exp_q3a_rs = dexp(-dabs(q3a)*rs)
else
exp_q3a_rs = 0.d0
endif
d2anti=(q1a*rs+q2a*rs**2)*exp_q3a_rs/rs**2
double precision :: exp_t3a_rs
if(dabs(t3a*rs).lt.50.d0)then
exp_t3a_rs = dexp(-dabs(t3a)*rs)
else
exp_t3a_rs = 0.d0
endif
d3anti=(t1a*rs+t2a*rs**2)*exp_t3a_rs/rs**3
coe2=-3.d0/8.d0/rs**3*(1.d0-z**2)*(g0f(rs)-0.5d0)
coe3=-(1.d0-z**2)*g0f(rs)/(sqrt(2.d0*pi)*rs**3)
coe3=-(1.d0-z**2)*g0f(rs)/(dsqrt(2.d0*pi)*rs**3)
if(abs(z).eq.1.d0) then
if(dabs(z).eq.1.d0) then
coe4=-9.d0/64.d0/rs**3*(dpol(rs) -cf**2*2d0**(5.d0/3.d0)/5.d0/rs**2)
coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*dpol(rs)
coe5=-9.d0/40.d0/(dsqrt(2.d0*pi)*rs**3)*dpol(rs)
else
@ -397,7 +424,7 @@ subroutine ecorrlr(rs,z,mu,eclr)
(1.-z**2)*d2anti-cf**2/10.d0*((1.d0+z)**(8.d0/3.d0) &
+(1.-z)**(8.d0/3.d0))/rs**2)
coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*(((1.d0+z)/2.d0)**2 &
coe5=-9.d0/40.d0/(dsqrt(2.d0*pi)*rs**3)*(((1.d0+z)/2.d0)**2 &
*dpol(rs*(2.d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 &
*dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* &
d3anti)
@ -413,13 +440,13 @@ subroutine ecorrlr(rs,z,mu,eclr)
a3=b0**8*coe3
a4=b0**6*(b0**2*coe2+4.d0*ec)
if(mu*sqrt(rs)/phi.lt.0.d0)then
if(mu*dsqrt(rs)/phi.lt.0.d0)then
print*,'phi',phi
print*,'mu ',mu
print*,'rs ',rs
stop -1
endif
eclr=(phi**3*Qrpa(mu*sqrt(rs)/phi)+a1*mu**3+a2*mu**4+a3*mu**5+ &
eclr=(phi**3*Qrpa(mu*dsqrt(rs)/phi)+a1*mu**3+a2*mu**4+a3*mu**5+ &
a4*mu**6+b0**8*mu**8*ec)/((1.d0+b0**2*mu**2)**4)
return
@ -471,18 +498,29 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
!SCF
b0=adib*rs
double precision :: exp_q3a_rs,exp_t3a_rs
if(dabs(q3a*rs).lt.50.d0)then
exp_q3a_rs = dexp(-q3a*rs)
else
exp_q3a_rs = 0.d0
endif
if(dabs(t3a*rs).lt.50.d0)then
exp_t3a_rs = dexp(-t3a*rs)
else
exp_t3a_rs = 0.d0
endif
d2anti=(q1a+q2a*rs)*exp(-q3a*rs)/rs
d3anti=(t1a+t2a*rs)*exp(-t3a*rs)/rs**2
d2anti=(q1a+q2a*rs)*exp_q3a_rs/rs
d3anti=(t1a+t2a*rs)*exp_t3a_rs/rs**2
d2antid=-((q1a + q1a*q3a*rs + q2a*q3a*rs**2)/rs**2)*exp(-q3a*rs)
d3antid=-((rs*t2a*(1d0 + rs*t3a) + t1a*(2d0 + rs*t3a))/rs**3)*exp(-rs*t3a)
d2antid=-((q1a + q1a*q3a*rs + q2a*q3a*rs**2)/rs**2)*exp_q3a_rs
d3antid=-((rs*t2a*(1d0 + rs*t3a) + t1a*(2d0 + rs*t3a))/rs**3)*exp_t3a_rs
!SCD
d2antidd = exp(-q3a*rs)/rs**3*( &
d2antidd = exp_q3a_rs/rs**3*( &
q3a**2*q1a*rs**2+q2a*q3a**2*rs**3 &
+2.d0*q3a*q1a*rs+2.d0*q1a)
d3antidd = exp(-t3a*rs)/rs**4* &
d3antidd = exp_t3a_rs/rs**4* &
(2.d0*t3a*t2a*rs**2 + 2.d0*t2a*rs &
+ t1a*t3a**2*rs**2 + t2a*t3a**2*rs**3 &
+ 4.d0*t1a*t3a*rs + 6.d0*t1a)
@ -530,7 +568,7 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
+dpoldd(rs)*rs**4)
coe4zd = 0.d0
coe5rsd = -9.d0/40.d0/sqrt(2.d0/pi)/rs**5* &
coe5rsd = -9.d0/40.d0/dsqrt(2.d0/pi)/rs**5* &
(12.d0*dpol(rs)-6.d0*rs*dpold(rs) &
+rs**2*dpoldd(rs))
coe5zd = 0.d0
@ -674,7 +712,7 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
a5zd= 0.d0
!SCF
x=mu*sqrt(rs)/phi
x=mu*dsqrt(rs)/phi
eclr=(phi**3*Qrpa(x)+a1*mu**3+a2*mu**4+a3*mu**5+ &
a4*mu**6+a5*mu**8)/((1.d0+b0**2*mu**2)**4)
@ -763,8 +801,14 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
D0f = 0.752411d0
E0f = -0.0127713d0
F0f = 0.00185898d0
double precision :: exp_d0fx
if(dabs(D0f*x).lt.50.d0)then
exp_d0fx = dexp(-dabs(D0f)*x)
else
exp_d0fx = 0.d0
endif
g0f=(1.d0-(0.7317d0-D0f)*x+C0f*x**2+E0f*x**3+ &
F0f*x**4)*exp(-abs(D0f)*x)/2.d0
F0f*x**4)*exp_d0fx/2.d0
return
end
@ -778,7 +822,11 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
Dg0 = -0.0127713d0
Eg0 = 0.00185898d0
Bg0 =0.7317d0-Fg0
expsum=exp(-Fg0*rs)
if(dabs(Fg0*rs).lt.50.d0)then
expsum=dexp(-Fg0*rs)
else
expsum = 0.d0
endif
g0d=(-Bg0+2d0*Cg0*rs+3d0*Dg0*rs**2+4d0*Eg0*rs**3)/2.d0 &
*expsum &
- (Fg0*(1d0 - Bg0*rs + Cg0*rs**2 + Dg0*rs**3 + Eg0*rs**4))/ &
@ -795,7 +843,11 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
Dg0 = -0.0127713d0
Eg0 = 0.00185898d0
Bg0 = 0.7317d0-Fg0
expsum=exp(-Fg0*rs)
if(dabs(Fg0*rs).lt.50.d0)then
expsum=dexp(-Fg0*rs)
else
expsum=0.d0
endif
g0dd = (2.d0*Cg0+6.d0*Dg0*rs+12.d0*Eg0*rs**2)/2.d0* &
expsum &
- (-Bg0+2.d0*Cg0*rs+3.d0*Dg0*rs**2+4.d0*Eg0*rs**3)*Fg0* &
@ -860,19 +912,12 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
implicit none
double precision pi,a2,b2,c2,d2,x,Acoul
pi=dacos(-1.d0)
Acoul=2.d0*(log(2.d0)-1.d0)/pi**2
Acoul=2.d0*(dlog(2.d0)-1.d0)/pi**2
a2 = 5.84605d0
c2 = 3.91744d0
d2 = 3.44851d0
b2=d2-3.d0/(2.d0*pi*Acoul)*(4.d0/(9.d0*pi))**(1.d0/3.d0)
!if(((1.d0+a2*x+b2*x**2+c2*x**3)/(1.d0+a2*x+d2*x**2)).le.0.d0)then
! print*,(1.d0+a2*x+b2*x**2+c2*x**3)/(1.d0+a2*x+d2*x**2)
! print*,(1.d0+a2*x+b2*x**2+c2*x**3),(1.d0+a2*x+d2*x**2)
! print*,x
! pause
!endif
!Qrpa=Acoul*log(dabs((1.d0+a2*x+b2*x**2+c2*x**3)/(1.d0+a2*x+d2*x**2)))
Qrpa=Acoul*log((1.d0+a2*x+b2*x**2+c2*x**3)/(1.d0+a2*x+d2*x**2))
Qrpa=Acoul*dlog((1.d0+a2*x+b2*x**2+c2*x**3)/(1.d0+a2*x+d2*x**2))
return
end
@ -880,7 +925,7 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
implicit none
double precision pi,a2,b2,c2,d2,x,Acoul
pi=dacos(-1.d0)
Acoul=2.d0*(log(2.d0)-1.d0)/pi**2
Acoul=2.d0*(dlog(2.d0)-1.d0)/pi**2
a2 = 5.84605d0
c2 = 3.91744d0
d2 = 3.44851d0
@ -898,7 +943,7 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
double precision pi,a2,b2,c2,d2,x,Acoul
double precision uQ,duQ,dduQ,vQ,dvQ,ddvQ
pi=dacos(-1.d0)
Acoul=2.d0*(log(2.d0)-1.d0)/pi**2
Acoul=2.d0*(dlog(2.d0)-1.d0)/pi**2
a2 = 5.84605d0
c2 = 3.91744d0
d2 = 3.44851d0
@ -938,7 +983,7 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
ff=((1.d0+y)**(4.d0/3.d0)+(1.d0-y)**(4.d0/3.d0)- &
2.d0)/(2.d0**(4.d0/3.d0)-2.d0)
aaa=(1.d0-log(2.d0))/pi**2
aaa=(1.d0-dlog(2.d0))/pi**2
call GPW(x,aaa,0.21370d0,7.5957d0,3.5876d0, &
1.6382d0,0.49294d0,G,Gd,Gdd)
ec0=G
@ -973,8 +1018,6 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
return
end
! subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G,Gd)
!SCD
subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G,Gd,Gdd)
!SCF
!cc Gd is d/drs G
@ -986,7 +1029,7 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
double precision A,dA,ddA,B
!SCF
double precision sqrtx
sqrtx=sqrt(x)
sqrtx=dsqrt(x)
G=-2.d0*Ac*(1.d0+alfa1*x)*dlog(1.d0+1.d0/(2.d0* &
Ac*(beta1*x**0.5d0+ &
beta2*x+beta3*x**1.5d0+beta4*x**2)))