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https://github.com/LCPQ/quantum_package
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Fixing travis
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260
plugins/Hartree_Fock_SlaterDressed/integrals.irp.f
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260
plugins/Hartree_Fock_SlaterDressed/integrals.irp.f
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@ -0,0 +1,260 @@
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!*****************************************************************************
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subroutine GauSlaOverlap(expGau,cGau,aGau,expSla,cSla)
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! Compute the overlap integral between a Gaussian function
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! with arbitrary angular momemtum and a s-type Slater function
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implicit none
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! Input variables
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double precision,intent(in) :: expGau,expSla
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double precision,intent(in) :: cGau(3),cSla(3)
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integer,intent(in) :: aGau(3)
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! Final value of the integrals
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double precision :: ss,ps,ds
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double precision :: pxs,pys,pzs
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double precision :: dxxs,dyys,dzzs,dxys,dxzs,dyzs
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double precision :: pi,E,AB,AxBx,AyBy,AzBz,t,u,k
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pi = 4d0*atan(1d0)
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! calculate the length AB between the two centers and other usful quantities
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AB = (cGau(1)-cSla(1))**2d0 + (cGau(2)-cSla(2))**2d0 + (cGau(3)-cSla(3))**2d0
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AB = sqrt(AB)
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AxBx = (cGau(1)-cSla(1))/2d0
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AyBy = (cGau(2)-cSla(2))/2d0
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AzBz = (cGau(3)-cSla(3))/2d0
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! intermediate variables
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t = expSla*sqrt(0.25d0/expGau)
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u = sqrt(expGau)*AB
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if(AB > 0d0) then
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! (s|s)
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ss = (t+u)*erfc(t+u)*exp(2d0*t*(t+u)) - (t-u)*erfc(t-u)*exp(2d0*t*(t-u))
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! (p|s)
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ps = (exp(t**2d0-u**2d0)*(-4d0*t+sqrt(pi)*(exp((t-u)**2d0)*(1d0+2d0*t*(t-u))*erfc(t-u) &
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+ exp((t+u)**2d0)*(1d0+2d0*t*(t+u))*erfc(t+u))))/sqrt(pi)
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! (d|s)
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ds = 4d0*exp(2d0*t*(t-u))*t*(-((1d0+t**2d0-t*u)*erfc(t-u))+exp(4d0*t*u)*(1d0+t*(t+u))*erfc(t+u))
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! backward scaling
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ds = 3d0*ss/u**5d0 - 3d0*ps/u**4d0 + ds/u**3d0
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ps = ps/u**2d0-ss/u**3d0
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ss = ss/u
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else
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! concentric case
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ss = 2d0*exp(t**2d0)*((-2d0*t)/sqrt(pi)+exp(t**2d0)*(1d0+2d0*t**2d0)*erfc(t))
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ps = (8d0*exp(t**2d0)*t*(-2d0*(1d0+t**2d0)+exp(t**2d0)*sqrt(pi)*t*(3d0+2d0*t**2d0)*erfc(t)))/(3d0*sqrt(pi))
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endif
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k = t**3d0*exp(-t**2d0)*4d0*pi/expSla**(3d0/2d0)
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! (s|s)
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ss = k*ss
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! (p|s)
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ps = k*ps
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pxs = AxBx*ps
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pys = AyBy*ps
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pzs = AzBz*ps
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! (d|s)
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ds = k*ds
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dxxs = (2d0*ss+ps)/(4d0*expGau) + AxBx**2d0*ds
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dyys = (2d0*ss+ps)/(4d0*expGau) + AyBy**2d0*ds
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dzzs = (2d0*ss+ps)/(4d0*expGau) + AzBz**2d0*ds
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dxys = AxBx*AyBy*ds
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dxzs = AxBx*AzBz*ds
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dyzs = AyBy*AzBz*ds
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! Print result
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write(*,'(A10,F16.10)') &
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'(s|s) = ',ss
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write(*,'(A10,F16.10,3X,A10,F16.10,3X,A10,F16.10)') &
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'(px|s) = ',pxs,'(py|s) = ',pys,'(pz|s) = ',pzs
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write(*,'(A10,F16.10,3X,A10,F16.10,3X,A10,F16.10,3X,A10,F16.10,3X,A10,F16.10,3X,A10,F16.10)') &
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'(dx2|s) = ',dxxs,'(dy2|s) = ',dyys,'(dz2|s) = ',dzzs,'(dxy|s) = ',dxys,'(dxz|s) = ',dxzs,'(dyz|s) = ',dyzs
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end
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!*****************************************************************************
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!*****************************************************************************
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subroutine GauSlaKinetic(expGau,cGau,aGau,expSla,cSla)
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! Compute the kinetic energy integral between a Gaussian function
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! with arbitrary angular momemtum and a s-type Slater function
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implicit none
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! Input variables
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double precision,intent(in) :: expGau,expSla
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double precision,intent(in) :: cGau(3),cSla(3)
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integer,intent(in) :: aGau(3)
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! Final value of the integrals
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double precision :: ss,ps,ds
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double precision :: pxs,pys,pzs
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double precision :: dxxs,dyys,dzzs,dxys,dxzs,dyzs
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double precision :: pi,E,AB,AxBx,AyBy,AzBz,t,u,k
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pi = 4d0*atan(1d0)
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! calculate the length AB between the two centers
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AB = (cGau(1)-cSla(1))**2d0 + (cGau(2)-cSla(2))**2d0 + (cGau(3)-cSla(3))**2d0
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AB = sqrt(AB)
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AxBx = (cGau(1)-cSla(1))/2d0
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AyBy = (cGau(2)-cSla(2))/2d0
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AzBz = (cGau(3)-cSla(3))/2d0
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! intermediate variables
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t = expSla*sqrt(0.25d0/expGau)
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u = sqrt(expGau)*AB
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if(AB > 0d0) then
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! (s|s)
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ss = (1d0+t*(t-u))*erfc(t-u)*exp(2d0*t*(t-u)) - (1d0+t*(t+u))*erfc(t+u)*exp(2d0*t*(t+u))
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! (p|s)
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ps = (exp(t**2d0-2d0*t*u-u**2d0)*(4d0*exp(2d0*t*u)*(1d0+t**2d0) &
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+ sqrt(pi)*t*(-(exp(t**2d0+u**2d0)*(3d0+2d0*t*(t-u))*erfc(t-u)) &
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- exp(2d0*t*u+(t+u)**2d0)*(3d0+2d0*t*(t+u))*erfc(t+u))))/sqrt(pi)
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! (d|s)
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ds = (-8d0*exp(t**2d0-u**2d0)*u+4d0*exp(2d0*t*(t-u))*sqrt(pi)*t**2d0*((2d0+t**2d0-t*u)*erfc(t-u) &
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- exp(4d0*t*u)*(2d0+t*(t+u))*erfc(t+u)))/sqrt(pi)
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! backward scaling
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ds = 3d0*ss/u**5d0 - 3d0*ps/u**4d0 + ds/u**3d0
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ps = ps/u**2d0-ss/u**3d0
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ss = ss/u
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else
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! concentric case
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ss = (4d0*exp(t**2d0)*(1d0+t**2d0))/sqrt(pi)-2d0*exp(2d0*t**2d0)*t*(3d0+2d0*t**2d0)*erfc(t)
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ps = (8d0*exp(t**2d0)*(-1d0+4d0*t**2d0+2d0*t**4d0-exp(t**2)*sqrt(pi)*t**3d0*(5d0+2d0*t**2d0)*erfc(t)))/(3d0*sqrt(pi))
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endif
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k = expSla*sqrt(expGau)*t**3d0*exp(-t**2d0)*4d0*pi/expSla**(3d0/2d0)
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! (s|s)
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ss = k*ss
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! (p|s)
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ps = k*ps
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pxs = AxBx*ps
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pys = AyBy*ps
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pzs = AzBz*ps
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! (d|s)
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ds = k*ds
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dxxs = (2d0*ss+ps)/(4d0*expGau) + AxBx**2d0*ds
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dyys = (2d0*ss+ps)/(4d0*expGau) + AyBy**2d0*ds
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dzzs = (2d0*ss+ps)/(4d0*expGau) + AzBz**2d0*ds
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dxys = AxBx*AyBy*ds
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dxzs = AxBx*AzBz*ds
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dyzs = AyBy*AzBz*ds
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! Print result
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write(*,'(A12,F16.10)') &
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'(s|T|s) = ',ss
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write(*,'(A12,F16.10,3X,A12,F16.10,3X,A12,F16.10)') &
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'(px|T|s) = ',pxs,'(py|T|s) = ',pys,'(pz|T|s) = ',pzs
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write(*,'(A12,F16.10,3X,A12,F16.10,3X,A12,F16.10,3X,A12,F16.10,3X,A12,F16.10,3X,A12,F16.10)') &
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'(dx2|T|s) = ',dxxs,'(dy2|T|s) = ',dyys,'(dz2|T|s) = ',dzzs,'(dxy|T|s) = ',dxys,'(dxz|T|s) = ',dxzs,'(dyz|T|s) = ',dyzs
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end
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!*****************************************************************************
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!*****************************************************************************
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subroutine GauSlaNuclear(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc)
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! Compute the nuclear attraction integral between a Gaussian function
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! with arbitrary angular momemtum and a s-type Slater function
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implicit none
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! Input variables
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double precision,intent(in) :: expGau,expSla
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double precision,intent(in) :: cGau(3),cSla(3)
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integer,intent(in) :: aGau(3)
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double precision,intent(in) :: cNuc(3)
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double precision,intent(in) :: ZNuc
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! Final value of the overlap integral
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double precision :: ss,ps,ds,fs
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double precision :: pxs,pys,pzs
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double precision :: pi,E,AB,x,y,k
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pi = 4d0*atan(1d0)
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E = exp(1d0)
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! calculate the length AB between the two centers
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AB = (cGau(1)-cSla(1))**2d0 + (cGau(2)-cSla(2))**2d0 + (cGau(3)-cSla(3))**2d0
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AB = sqrt(AB)
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! intermediate variables
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x = sqrt(expSla**2d0/(4d0*expGau))
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y = sqrt(expGau)*AB
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if(AB > 0d0) then
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ss = (1d0+x*(x+y))*erfc(x+y)*exp(2d0*x*(x+y)) - (1d0+x*(x-y))*erfc(x-y)*exp(2d0*x*(x-y))
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ss = ss/y
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else
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ss = (4d0*E**x**2d0*(1d0+x**2d0))/sqrt(Pi)-2d0*E**(2d0*x**2d0)*x*(3d0+2d0*x**2d0)*Erfc(x)
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endif
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k = expSla*sqrt(expGau)*x**3d0*exp(-x**2)*4d0*pi/expSla**(3d0/2d0)
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ss = k*ss
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! Print result
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write(*,*) ss
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end
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!*****************************************************************************
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double precision function BoysF0(t)
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double precision :: pi
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pi = 4d0*atan(1d0)
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if(t > 0d0) then
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BoysF0 = 0.5d0*sqrt(pi/t)*erf(sqrt(t))
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else
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BoysF0 = 1d0
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endif
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end
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!*****************************************************************************
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@ -137,7 +137,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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if(N_minilist == 0) return
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if(sum(abs(key_mask(1:N_int,1))) /= 0)
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if(sum(abs(key_mask(1:N_int,1))) /= 0) then
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allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
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allocate( microlist(Nint,2,N_minilist*4), &
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