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derf -> erf
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parent
8efa596321
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4 changed files with 9 additions and 10 deletions
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@ -61,7 +61,7 @@ c
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double precision a_first,a2_first,btmp_first, btmp1
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c
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double precision sqrt_pi,t1,t2,t3,t4,t5,t6,t7
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double precision alpha,beta, DERF
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double precision alpha,beta
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double precision f10, f01, b_first
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Parameter (sqrt_pi = 1.77245385090552d0)
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@ -132,7 +132,7 @@ c write(luout,*) 'a is medium'
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c stop
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b = exp(-1d0/(4d0*a*a)) - 1d0
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c = 2d0*a*a*b + 0.5d0
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btmp = (8d0/3d0)*a*(sqrt_pi*DERF(1/(2d0*a)) + 2d0*a*(b-c))
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btmp = (8d0/3d0)*a*(sqrt_pi*ERF(1/(2d0*a)) + 2d0*a*(b-c))
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t1 = 1/a
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t2 = a*a
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t3 = 1/t2
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@ -141,7 +141,7 @@ c stop
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t6 = t4 -2d0*t2*t5 - 1.5d0
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btmp_first = -t7*a *
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& (2*a*(t4/(2*a**3) - 4d0*a*t5 - t1*t4) + 2d0*t6 -t3*t4) -
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& t7*(2*a*t6 + sqrt_pi*DERF(0.5d0*t1))
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& t7*(2*a*t6 + sqrt_pi*ERF(0.5d0*t1))
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else
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c write(luout,*) 'a is large'
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c stop
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@ -192,7 +192,7 @@ c
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implicit none
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double precision q,TwoSqrtPi,OneOverQ,q2,DERF
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double precision q,TwoSqrtPi,OneOverQ,q2
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double precision nwpwxc_ValueOfPi
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OneOverQ = 1.0d0/q
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@ -209,7 +209,7 @@ c
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return
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end if
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nwpwxc_HqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*DERF(OneOverQ)-q+
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nwpwxc_HqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*ERF(OneOverQ)-q+
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$ q*(q2-2.0d0)*(1.0d0-exp(-OneOverQ*OneOverQ)))
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return
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@ -265,7 +265,7 @@ c
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implicit none
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double precision q,OneOverQ,q2,q3,DERF
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double precision q,OneOverQ,q2,q3
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double precision nwpwxc_ValueOfPi
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OneOverQ = 1.0d0/q
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@ -280,7 +280,7 @@ c
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nwpwxc_HqBNLPrime = 4.0d0/3.0d0*(q*(exp(-OneOverQ*OneOverQ)*
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$ (2.0d0*q2-1.0d0)+(3.0d0-2.0d0*q2))-dsqrt(nwpwxc_ValueOfPi())*
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$ DERF(OneOverQ))
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$ ERF(OneOverQ))
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return
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end
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@ -1785,8 +1785,8 @@ c
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tmu2 = tmu*tmu
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tmu3 = tmu*tmu2
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c
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W = DExp(-F1o4/tmu2)
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ERFV = DErf( F1o2/tmu)
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W = Exp(-F1o4/tmu2)
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ERFV = Erf( F1o2/tmu)
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dtmudR = -F1o3*tmu / Rho
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c
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Fsr = F1-F4o3*tmu*(-F6*tmu+F8*tmu3+W*
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@ -563,7 +563,6 @@ c
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logical stat
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logical oprint_energies
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c
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double precision derf
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logical util_io_unit
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external util_io_unit
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c
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