mirror of
https://github.com/pfloos/quack
synced 2024-06-18 11:15:30 +02:00
add CC-B88
This commit is contained in:
Clotilde Marut
parent
82fd7c5fb4
commit
8c7b8213fc
100
src/eDFT/CC_B88_gga_exchange_energy.f90
Normal file
100
src/eDFT/CC_B88_gga_exchange_energy.f90
Normal file
|
|
@ -0,0 +1,100 @@
|
|||
subroutine CC_B88_gga_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,&
|
||||
rho,drho,Cx_choice,Ex)
|
||||
|
||||
! Compute the unrestricted version of the curvature-corrected exchange functional
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nCC
|
||||
double precision,intent(in) :: aCC(nCC,nEns-1)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(3,nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iG
|
||||
double precision :: b
|
||||
double precision :: r,g,x
|
||||
|
||||
double precision :: a1,b1,c1,d1,w1
|
||||
double precision :: a2,b2,c2,d2,w2
|
||||
double precision :: Fx1,Fx2,Cx
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
! Coefficients for B88 GGA exchange functional
|
||||
|
||||
b = 0.0042d0
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
b1 = aCC(2,1)
|
||||
c1 = aCC(3,1)
|
||||
d1 = aCC(4,1)
|
||||
|
||||
! Parameters for second state
|
||||
|
||||
a2 = aCC(1,2)
|
||||
b2 = aCC(2,2)
|
||||
c2 = aCC(3,2)
|
||||
d2 = aCC(4,2)
|
||||
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
|
||||
|
||||
w2 = wEns(3)
|
||||
Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4
|
||||
|
||||
|
||||
select case (Cx_choice)
|
||||
|
||||
case(1)
|
||||
Cx = Fx1
|
||||
|
||||
case(2)
|
||||
Cx = Fx2
|
||||
|
||||
case(3)
|
||||
Cx = Fx2*Fx1
|
||||
|
||||
case default
|
||||
Cx = 1.d0
|
||||
|
||||
end select
|
||||
|
||||
|
||||
! Compute GIC-GGA exchange energy
|
||||
|
||||
Ex = 0d0
|
||||
|
||||
do iG=1,nGrid
|
||||
|
||||
r = max(0d0,rho(iG))
|
||||
|
||||
if(r > threshold) then
|
||||
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
|
||||
x = sqrt(g)/r**(4d0/3d0)
|
||||
|
||||
Ex = Ex + weight(iG)*r**(4d0/3d0)*(CxLSDA - b*x**2/(1d0 + 6d0*b*x*asinh(x)))
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
Ex = Cx*Ex
|
||||
|
||||
end subroutine CC_B88_gga_exchange_energy
|
||||
125
src/eDFT/CC_B88_gga_exchange_potential.f90
Normal file
125
src/eDFT/CC_B88_gga_exchange_potential.f90
Normal file
|
|
@ -0,0 +1,125 @@
|
|||
subroutine CC_B88_gga_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,&
|
||||
AO,dAO,rho,drho,Cx_choice,doNcentered,Fx)
|
||||
|
||||
! Compute the unrestricted version of the curvature-corrected exchange potential
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nCC
|
||||
double precision,intent(in) :: aCC(nCC,nEns-1)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
double precision,intent(in) :: dAO(3,nBas,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(3,nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu,iG
|
||||
double precision :: b
|
||||
double precision :: vAO,gAO
|
||||
double precision :: r,g,x,dxdr,dxdg,f
|
||||
double precision :: a1,b1,c1,d1,w1
|
||||
double precision :: a2,b2,c2,d2,w2
|
||||
double precision :: Fx1,Fx2,Cx
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Coefficients for B88 GGA exchange functional
|
||||
|
||||
b = 0.0042d0
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
b1 = aCC(2,1)
|
||||
c1 = aCC(3,1)
|
||||
d1 = aCC(4,1)
|
||||
|
||||
! Parameters for second state
|
||||
|
||||
a2 = aCC(1,2)
|
||||
b2 = aCC(2,2)
|
||||
c2 = aCC(3,2)
|
||||
d2 = aCC(4,2)
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
|
||||
|
||||
w2 = wEns(3)
|
||||
Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4
|
||||
|
||||
select case (Cx_choice)
|
||||
|
||||
case(1)
|
||||
Cx = Fx1
|
||||
|
||||
case(2)
|
||||
Cx = Fx2
|
||||
|
||||
case(3)
|
||||
Cx = Fx2*Fx1
|
||||
|
||||
case default
|
||||
Cx = 1.d0
|
||||
|
||||
end select
|
||||
|
||||
|
||||
! Compute GGA exchange matrix in the AO basis
|
||||
|
||||
Fx(:,:) = 0d0
|
||||
|
||||
do mu=1,nBas
|
||||
do nu=1,nBas
|
||||
do iG=1,nGrid
|
||||
|
||||
r = max(0d0,rho(iG))
|
||||
|
||||
if(r > threshold) then
|
||||
|
||||
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
|
||||
|
||||
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
|
||||
x = sqrt(g)/r**(4d0/3d0)
|
||||
dxdr = - 4d0*sqrt(g)/(3d0*r**(7d0/3d0))/x
|
||||
dxdg = + 1d0/(2d0*sqrt(g)*r**(4d0/3d0))/x
|
||||
|
||||
f = b*x**2/(1d0 + 6d0*b*x*asinh(x))
|
||||
|
||||
Fx(mu,nu) = Fx(mu,nu) + vAO*( &
|
||||
4d0/3d0*r**(1d0/3d0)*(CxLSDA - f) &
|
||||
- 2d0*r**(4d0/3d0)*dxdr*f &
|
||||
+ r**(4d0/3d0)*dxdr*(6d0*b*x*asinh(x) + 6d0*b*x**2/sqrt(1d0+x**2))*f/(1d0 + 6d0*b*x*asinh(x)) )
|
||||
|
||||
gAO = drho(1,iG)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) &
|
||||
+ drho(2,iG)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) &
|
||||
+ drho(3,iG)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG))
|
||||
gAO = weight(iG)*gAO
|
||||
|
||||
Fx(mu,nu) = Fx(mu,nu) + 2d0*gAO*r**(4d0/3d0)*dxdg*( &
|
||||
- 2d0*f + (6d0*b*x*asinh(x) + 6d0*b*x**2/sqrt(1d0+x**2))*f/(1d0 + 6d0*b*x*asinh(x)) )
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
Fx(:,:) = Cx*Fx(:,:)
|
||||
|
||||
end subroutine CC_B88_gga_exchange_potential
|
||||
|
||||
Loading…
Reference in New Issue
Block a user