From ff15a508954dd2a2078bab77d91e4ec33777294f Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 8 Jun 2020 12:24:35 +0200 Subject: [PATCH] removed a floating point exception in routines_exc_sr_lda.irp.f --- src/dft_utils_func/routines_exc_sr_lda.irp.f | 121 +++++++++++++------ 1 file changed, 82 insertions(+), 39 deletions(-) diff --git a/src/dft_utils_func/routines_exc_sr_lda.irp.f b/src/dft_utils_func/routines_exc_sr_lda.irp.f index 129185ed..21fde301 100644 --- a/src/dft_utils_func/routines_exc_sr_lda.irp.f +++ b/src/dft_utils_func/routines_exc_sr_lda.irp.f @@ -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)))