mirror of
https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
clean up CC-S51 functional
This commit is contained in:
parent
aadf942f83
commit
b0413b1d13
@ -44,14 +44,13 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
|
||||
allocate(dExdw(nEns))
|
||||
|
||||
|
||||
! Parameters for N -> N-1
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
b1 = aCC(2,1)
|
||||
c1 = aCC(3,1)
|
||||
|
||||
|
||||
! Parameters for N -> N+1
|
||||
! Parameters for second state
|
||||
|
||||
a2 = aCC(1,2)
|
||||
b2 = aCC(2,2)
|
||||
@ -60,6 +59,7 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
|
||||
w1 = wEns(2)
|
||||
w2 = wEns(3)
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
if (doNcentered) then
|
||||
|
||||
@ -88,7 +88,6 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
|
||||
|
||||
else
|
||||
|
||||
|
||||
select case (Cx_choice)
|
||||
|
||||
case(1)
|
||||
|
@ -30,44 +30,19 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
! Single excitation parameter
|
||||
|
||||
! a1 = 0.0d0
|
||||
! b1 = 0.0d0
|
||||
! c1 = 0.0d0
|
||||
|
||||
! Parameters for H2 at equilibrium
|
||||
|
||||
! a2 = +0.5751782560799208d0
|
||||
! b2 = -0.021108186591137282d0
|
||||
! c2 = -0.36718902716347124d0
|
||||
|
||||
! Parameters for stretch H2
|
||||
|
||||
! a2 = + 0.01922622507087411d0
|
||||
! b2 = - 0.01799647558018601d0
|
||||
! c2 = - 0.022945430666782573d0
|
||||
|
||||
! Parameters for He
|
||||
|
||||
! a2 = 1.9125735895875828d0
|
||||
! b2 = 2.715266992840757d0
|
||||
! c2 = 2.1634223380633086d0
|
||||
|
||||
! Parameters for He N -> N-1
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
b1 = aCC(2,1)
|
||||
c1 = aCC(3,1)
|
||||
|
||||
! Parameters for He N -> N+1
|
||||
! Parameters for second state
|
||||
|
||||
a2 = aCC(1,2)
|
||||
b2 = aCC(2,2)
|
||||
c2 = aCC(3,2)
|
||||
|
||||
! Fx1 for states N and N-1
|
||||
! Fx2 for states N and N+1
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
if(doNcentered) then
|
||||
|
||||
@ -79,7 +54,6 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
|
||||
|
||||
else
|
||||
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
|
||||
|
||||
@ -112,9 +86,7 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
|
||||
|
||||
r = max(0d0,rho(iG))
|
||||
|
||||
if(r > threshold) then
|
||||
Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
|
||||
endif
|
||||
if(r > threshold) Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
|
||||
|
||||
enddo
|
||||
|
||||
|
@ -39,18 +39,20 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
|
||||
double precision,external :: electron_number
|
||||
|
||||
|
||||
! Parameters for N -> N-1
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
b1 = aCC(2,1)
|
||||
c1 = aCC(3,1)
|
||||
|
||||
! Parameters for N -> N+1
|
||||
! Parameters for second state
|
||||
|
||||
a2 = aCC(1,2)
|
||||
b2 = aCC(2,2)
|
||||
c2 = aCC(3,2)
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
if(doNcentered) then
|
||||
|
||||
w1 = wEns(2)
|
||||
@ -61,7 +63,6 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
|
||||
|
||||
else
|
||||
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
|
||||
|
||||
|
@ -32,44 +32,19 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Single excitation parameter
|
||||
|
||||
! a1 = 0.0d0
|
||||
! b1 = 0.0d0
|
||||
! c1 = 0.0d0
|
||||
|
||||
! Parameters for H2 at equilibrium
|
||||
|
||||
! a2 = +0.5751782560799208d0
|
||||
! b2 = -0.021108186591137282d0
|
||||
! c2 = -0.36718902716347124d0
|
||||
|
||||
! Parameters for stretch H2
|
||||
|
||||
! a2 = + 0.01922622507087411d0
|
||||
! b2 = - 0.01799647558018601d0
|
||||
! c2 = - 0.022945430666782573d0
|
||||
|
||||
! Parameters for He
|
||||
|
||||
! a2 = 1.9125735895875828d0
|
||||
! b2 = 2.715266992840757d0
|
||||
! c2 = 2.1634223380633086d0
|
||||
|
||||
! Parameters for He N -> N-1
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
b1 = aCC(2,1)
|
||||
c1 = aCC(3,1)
|
||||
|
||||
! Parameters for He N -> N+1
|
||||
! Parameters for second state
|
||||
|
||||
a2 = aCC(1,2)
|
||||
b2 = aCC(2,2)
|
||||
c2 = aCC(3,2)
|
||||
|
||||
! Fx1 for states N and N-1
|
||||
! Fx2 for states N and N+1
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
if(doNcentered) then
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user