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OK for PBE and G96 exchange

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This commit is contained in:
Pierre-Francois Loos 2021-02-12 10:41:01 +01:00
parent 5dd286aa43
commit a97b1881b7
12 changed files with 76 additions and 31 deletions
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12
input/dft
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@ -2,14 +2,14 @@
eDFT-UKS
# exchange rung:
# Hartree = 0
# LDA = 1: S51,MFL20
# GGA = 2: B88
# LDA = 1: S51,CC-S51
# GGA = 2: B88,G96,PBE
# Hybrid = 4
# Hartree-Fock = 666
666 HF
2 PBE
# correlation rung:
# Hartree = 0
# LDA = 1: VWN5,MFL20
# LDA = 1: VWN5,eVWN5
# GGA = 2:
# Hybrid = 4:
# Hartree-Fock = 666
@ -20,7 +20,7 @@
3
# occupation numbers
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
@ -28,7 +28,7 @@
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.5 0.0
0.0 0.0
# N-centered?
F
# Parameters for CC weight-dependent exchange functional

2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM
T F F F
F F T F
# MP2* MP3 MP2-F12
F F F
# CCD DCD CCSD CCSD(T)

2
src/eDFT/UG96_gga_exchange_energy.f90
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@ -11,7 +11,7 @@ subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(3,nGrid)
double precision,intent(in) :: drho(ncart,nGrid)
! Local variables

1
src/eDFT/UG96_gga_exchange_potential.f90
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@ -29,7 +29,6 @@ subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
beta = +1d0/137d0
beta = 0d0
! Compute GGA exchange matrix in the AO basis

10
src/eDFT/UPBE_gga_exchange_energy.f90
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@ -16,8 +16,8 @@ subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
! Local variables
integer :: iG
double precision :: alpha,mu,kappa
double precision :: r,g,x
double precision :: alpha,mupbe,kappa
double precision :: r,g,s2
! Output variables
@ -26,7 +26,7 @@ subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
! Coefficients for PBE exchange functional
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
mu = ((1d0/2d0**(1d0/3d0))/(2d0*(3d0*pi**2)**(1d0/3d0)))**2*0.21951d0
mupbe = ((1d0/2d0**(1d0/3d0))/(2d0*(3d0*pi**2)**(1d0/3d0)))**2*0.21951d0
kappa = 0.804d0
! Compute GGA exchange energy
@ -39,9 +39,9 @@ subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
if(r > threshold) then
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
x = sqrt(g)/r**(4d0/3d0)
s2 = g/r**(8d0/3d0)
Ex = Ex + weight(iG)*alpha*r**(4d0/3d0)*(1d0 + kappa - kappa/(1d0 + mu*x**2/kappa))
Ex = Ex + weight(iG)*alpha*r**(4d0/3d0)*(1d0 + kappa - kappa/(1d0 + mupbe*s2/kappa))
end if

9
src/eDFT/UPBE_gga_exchange_potential.f90
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@ -19,7 +19,7 @@ subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
integer :: mu,nu,iG
double precision :: alpha,mupbe,kappa
double precision :: r,g,x,vAO,gAO
double precision :: r,g,s2,vAO,gAO
! Output variables
@ -44,12 +44,13 @@ subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
if(r > threshold) then
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
x = sqrt(g)/r**(4d0/3d0)
s2 = g/r**(8d0/3d0)
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
Fx(mu,nu) = Fx(mu,nu) &
+ vAO*4d0/3d0*alpha*r**(1d0/3d0)*(1d0 + kappa - kappa/(1d0 + mupbe*x**2/kappa))
+ vAO*4d0/3d0*alpha*r**(1d0/3d0)*(1d0 + kappa - kappa/(1d0 + mupbe*s2/kappa)) &
- vAO*8d0/3d0*alpha*r**(1d0/3d0)*mupbe*s2/(1d0 + mupbe*s2/kappa)**2
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)) &
@ -57,7 +58,7 @@ subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
gAO = weight(iG)*gAO
Fx(mu,nu) = Fx(mu,nu) + 2d0*gAO*alpha*r**(4d0/3d0)*mupbe/(1d0 + mupbe*x**2/kappa)**2
Fx(mu,nu) = Fx(mu,nu) + 2d0*gAO*alpha*r**(-4d0/3d0)*mupbe/(1d0 + mupbe*s2/kappa)**2
end if

11
src/eDFT/US51_lda_exchange_energy.f90
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@ -22,21 +22,10 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
double precision :: Ex
! Cxw2 parameters for He N->N+1
! a2 = 0.135068d0
! b2 = -0.00774769d0
! c2 = -0.0278205d0
! Cxw1 parameters for He N->N-1
! a1 = 0.420243d0
! b1 = 0.0700561d0
! c1 = -0.288301d0
! Cx coefficient for Slater LDA exchange
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
! alphaw = alpha*(1d0 - wEns(2)*(1d0 - wEns(2))*(a1 + b1*(wEns(2) - 0.5d0) + c1*(wEns(2) - 0.5d0)**2))
! Compute LDA exchange energy
Ex = 0d0

10
src/eDFT/unrestricted_exchange_energy.f90
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@ -26,7 +26,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
! Local variables
double precision :: ExLDA,ExGGA,ExHF
double precision :: ExLDA,ExGGA,ExMGGA,ExHF
double precision :: cX,aX,aC
! Output variables
@ -58,6 +58,14 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
Ex = ExGGA
! MGGA functionals
case(3)
call unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExMGGA)
Ex = ExMGGA
! Hybrid functionals
case(4)

10
src/eDFT/unrestricted_gga_exchange_derivative_discontinuity.f90
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@ -22,14 +22,22 @@ subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGri
double precision,intent(out) :: ExDD(nEns)
! Select correlation functional
! Select exchange functional
select case (DFA)
case ('G96')
ExDD(:) = 0d0
case ('B88')
ExDD(:) = 0d0
case ('PBE')
ExDD(:) = 0d0
case default
call print_warning('!!! GGA exchange derivative discontinuity not available !!!')

4
src/eDFT/unrestricted_gga_exchange_energy.f90
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@ -30,6 +30,10 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
case ('PBE')
call UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
case default
call print_warning('!!! GGA exchange energy not available !!!')

4
src/eDFT/unrestricted_gga_exchange_potential.f90
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@ -34,6 +34,10 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
case ('PBE')
call UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
case default
call print_warning('!!! GGA exchange potential not available !!!')

32
src/eDFT/unrestricted_mgga_exchange_energy.f90 Normal file
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@ -0,0 +1,32 @@
subroutine unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
! Select MGGA exchange functional for energy calculation
implicit none
include 'parameters.h'
! Input variables
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(3,nGrid)
! Output variables
double precision :: Ex
select case (DFA)
case default
call print_warning('!!! MGGA exchange energy not available !!!')
stop
end select
end subroutine unrestricted_mgga_exchange_energy