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removed floating points exceptions in DFT

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This commit is contained in:
Emmanuel Giner 2020-06-06 18:07:26 +02:00
parent 125294a05a
commit 48b0952b55
3 changed files with 117 additions and 38 deletions
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2
src/ao_basis/aos_in_r.irp.f
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@ -97,6 +97,7 @@ subroutine give_all_aos_at_r(r,aos_array)
dz2 = dz**power_ao(3)
do l = 1,ao_prim_num(k)
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
if(dabs(beta*r2).gt.40.d0)cycle
aos_array(k)+= ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
enddo
aos_array(k) = aos_array(k) * dx2 * dy2 * dz2
@ -162,6 +163,7 @@ subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
accu_2 = 0.d0
do l = 1,ao_prim_num(k)
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
if(beta*r2.gt.40.d0)cycle
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
accu_1 += contrib
accu_2 += contrib * beta

30
src/dft_utils_func/on_top_from_ueg.irp.f
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@ -32,10 +32,10 @@ double precision function g0_UEG_mu_inf(rho_a,rho_b)
C = 0.08193d0
D = -0.01277d0
E = 0.001859d0
if (dabs(rho) > 1.d-12) then
x = -d2*rs
if (dabs(rho) > 1.d-12.and.dabs(x).lt.20.d0) then
rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
x = -d2*rs
g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*exp(x)
g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x)
else
g0_UEG_mu_inf= 0.d0
endif
@ -67,7 +67,11 @@ double precision function g0_UEG_mu(mu,rho_a,rho_b)
kf = (alpha*rs)**(-1d0)
zeta = mu / kf
x = -d2*rs*h_func(zeta)/ahd
g0_UEG_mu = (exp(x)/2d0) * (1d0- B*(h_func(zeta)/ahd)*rs + C*((h_func(zeta)**2d0)/(ahd**2d0))*(rs**2d0) + D*((h_func(zeta)**3d0)/(ahd**3d0))*(rs**3d0) + E*((h_func(zeta)**4d0)/(ahd**4d0))*(rs**4d0) )
if(dabs(x).lt.40.d0)then
g0_UEG_mu = (dexp(x)/2d0) * (1d0- B*(h_func(zeta)/ahd)*rs + C*((h_func(zeta)**2d0)/(ahd**2d0))*(rs**2d0) + D*((h_func(zeta)**3d0)/(ahd**3d0))*(rs**3d0) + E*((h_func(zeta)**4d0)/(ahd**4d0))*(rs**4d0) )
else
g0_UEG_mu = 0.d0
endif
end
@ -111,11 +115,23 @@ end
D1 = -0.0127713d0
E1 = 0.00185898d0
B1 = 0.7317d0 - F1
rs = (3.d0 / (4.d0*pi*rho))**(1.d0/3.d0)
if(dabs(rho).gt.1.d-12)then
rs = (3.d0 / (4.d0*pi*rho))**(1.d0/3.d0)
else
rs = (3.d0 / (4.d0*pi*1.d-12))**(1.d0/3.d0)
endif
g0 = g0_UEG_mu_inf(rho_a, rho_b)
dg0drs = 0.5d0*((-B1 + 2.d0*C1*rs + 3.d0*D1*rs**2 + 4.d0*E1*rs**3)-F1*(1.d0 - B1*rs + C1*rs**2 + D1*rs**3 + E1*rs**4))*exp(-F1*rs)
dg0drho = -((6.d0*dsqrt(pi)*rho**2)**(-2.d0/3.d0))*dg0drs
if(dabs(F1*rs).lt.40.d0)then
dg0drs = 0.5d0*((-B1 + 2.d0*C1*rs + 3.d0*D1*rs**2 + 4.d0*E1*rs**3)-F1*(1.d0 - B1*rs + C1*rs**2 + D1*rs**3 + E1*rs**4))*dexp(-F1*rs)
else
dg0drs = 0.d0
endif
if(rho**2.gt.1.d-12)then
dg0drho = -((6.d0*dsqrt(pi)*rho**2)**(-2.d0/3.d0))*dg0drs
else
dg0drho = -((6.d0*dsqrt(pi)*1.d-12)**(-2.d0/3.d0))*dg0drs
endif
end subroutine g0_dg0

123
src/dft_utils_func/routines_exc_sr_lda.irp.f
View File

@ -153,8 +153,13 @@ 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.40.d0)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)
else
ex_a = 0.d0
vx_a = 0.d0
endif
!Expansion for large a
@ -185,8 +190,13 @@ 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.40.d0)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)
else
ex_b = 0.d0
vx_b = 0.d0
endif
!Expansion for large a
elseif (a.lt.1.d+9) then
@ -254,7 +264,11 @@ end
double precision derf
eta=19.0d0
fak=2.540118935556d0*dexp(-eta*a*a)
if(dabs(eta*a*a).lt.40.d0)then
fak=2.540118935556d0*dexp(-eta*a*a)
else
fak = 0.d0
endif
if(a .lt. 0.075d0) then
! expansion for small mu to avoid numerical problems
@ -301,7 +315,11 @@ 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.40.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
@ -372,9 +390,16 @@ subroutine ecorrlr(rs,z,mu,eclr)
t3a = 0.31d0
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
if(dabs(q3a*rs).lt.40.d0)then
d2anti=(q1a*rs+q2a*rs**2)*dexp(-dabs(q3a)*rs)/rs**2
else
d2anti=0.d0
endif
if(dabs(t3a*rs).lt.40.d0)then
d3anti=(t1a*rs+t2a*rs**2)*dexp(-dabs(t3a)*rs)/rs**3
else
d3anti=0.d0
endif
coe2=-3.d0/8.d0/rs**3*(1.d0-z**2)*(g0f(rs)-0.5d0)
@ -468,20 +493,44 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
b0=adib*rs
d2anti=(q1a+q2a*rs)*exp(-q3a*rs)/rs
d3anti=(t1a+t2a*rs)*exp(-t3a*rs)/rs**2
if(dabs(q3a*rs).lt.40.d0)then
d2anti=(q1a+q2a*rs)*dexp(-q3a*rs)/rs
else
d2anti=0.d0
endif
if(dabs(t3a*rs).lt.40.d0)then
d3anti=(t1a+t2a*rs)*dexp(-t3a*rs)/rs**2
else
d3anti=0.d0
endif
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)
if(dabs(q3a*rs).lt.40.d0)then
d2antid=-((q1a + q1a*q3a*rs + q2a*q3a*rs**2)/rs**2)*dexp(-q3a*rs)
else
d2antid=0.d0
endif
if(dabs(t3a*rs).lt.40.d0)then
d3antid=-((rs*t2a*(1d0 + rs*t3a) + t1a*(2d0 + rs*t3a))/rs**3)*dexp(-rs*t3a)
else
d3antid=0.d0
endif
!SCD
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* &
if(dabs(q3a*rs).lt.40.d0)then
d2antidd = dexp(-q3a*rs)/rs**3*( &
q3a**2*q1a*rs**2+q2a*q3a**2*rs**3 &
+2.d0*q3a*q1a*rs+2.d0*q1a)
else
d2antidd = 0.d0
endif
if(dabs(t3a*rs).lt.40.d0)then
d3antidd = dexp(-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)
else
d3antidd=0.d0
endif
!SCF
coe2=-3.d0/8.d0/rs**3*(1.d0-z**2)*(g0f(rs)-0.5d0)
coe2rs=-3.d0/8.d0/rs**3*(1.d0-z**2)*g0d(rs)+ &
@ -759,8 +808,12 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
D0f = 0.752411d0
E0f = -0.0127713d0
F0f = 0.00185898d0
g0f=(1.d0-(0.7317d0-D0f)*x+C0f*x**2+E0f*x**3+ &
F0f*x**4)*exp(-abs(D0f)*x)/2.d0
if(dabs(D0f*x).lt.40.d0)then
g0f=(1.d0-(0.7317d0-D0f)*x+C0f*x**2+E0f*x**3+ &
F0f*x**4)*dexp(-dabs(D0f)*x)/2.d0
else
g0f = 0.d0
endif
return
end
@ -774,11 +827,15 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
Dg0 = -0.0127713d0
Eg0 = 0.00185898d0
Bg0 =0.7317d0-Fg0
expsum=exp(-Fg0*rs)
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))/ &
2.d0*expsum
if(dabs(Fg0*rs).lt.40.d0)then
expsum=dexp(-Fg0*rs)
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))/ &
2.d0*expsum
else
g0d = 0.d0
endif
return
end
!SCD
@ -791,13 +848,17 @@ subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
Dg0 = -0.0127713d0
Eg0 = 0.00185898d0
Bg0 = 0.7317d0-Fg0
expsum=exp(-Fg0*rs)
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* &
expsum &
+ (1.d0-Bg0*rs+Cg0*rs**2+Dg0*rs**3+Eg0*rs**4)*Fg0**2* &
expsum/(2.d0)
if(dabs(Fg0*rs).lt.40.d0)then
expsum=dexp(-Fg0*rs)
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* &
expsum &
+ (1.d0-Bg0*rs+Cg0*rs**2+Dg0*rs**3+Eg0*rs**4)*Fg0**2* &
expsum/(2.d0)
else
g0dd = 0.d0
endif
return
end
!SCF