PTEROSOR/QuAcK
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This commit is contained in:
Pierre-Francois Loos 2020-03-17 22:39:04 +01:00
parent 862b34099a
commit a5163dbbcb
6 changed files with 90 additions and 94 deletions
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46
input/basis
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@ -1,35 +1,13 @@
1 9
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
S 1
1 0.0589000 1.0000000
S 1
1 0.0187700 1.0000000
1 3
S 3
1 30.1678710 0.15432897
2 5.4951153 0.53532814
3 1.4871927 0.44463454
S 3
1 1.3148331 -0.0999672
2 0.3055389 0.3995128
3 0.0993707 0.7001155
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
P 1
1 0.0601800 1.0000000
P 1
1 0.0085000 1.0000000
D 1
1 0.2380000 1.0000000
D 1
1 0.0740000 1.0000000
1 1.3148331 0.1559163
2 0.3055389 0.6076837
3 0.0993707 0.3919574

2
input/dft
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@ -19,6 +19,6 @@
# Number of states in ensemble (nEns)
2
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.50000 0.00000
0.00000 0.00000
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 5 1 1

46
input/weight
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@ -1,35 +1,13 @@
1 9
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
S 1
1 0.0589000 1.0000000
S 1
1 0.0187700 1.0000000
1 3
S 3
1 30.1678710 0.15432897
2 5.4951153 0.53532814
3 1.4871927 0.44463454
S 3
1 1.3148331 -0.0999672
2 0.3055389 0.3995128
3 0.0993707 0.7001155
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
P 1
1 0.0601800 1.0000000
P 1
1 0.0085000 1.0000000
D 1
1 0.2380000 1.0000000
D 1
1 0.0740000 1.0000000
1 1.3148331 0.1559163
2 0.3055389 0.6076837
3 0.0993707 0.3919574

12
src/eDFT/RMFL20_lda_correlation_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec)
subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,EcDD)
! Compute the restricted version of the eLDA correlation part of the derivative discontinuity
@ -17,12 +17,12 @@ subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weigh
integer :: iEns,jEns
double precision,allocatable :: aMFL(:,:)
double precision :: dEc(nEns)
double precision :: dEcdw(nEns)
double precision,external :: Kronecker_delta
! Output variables
double precision,intent(out) :: Ec(nEns)
double precision,intent(out) :: EcDD(nEns)
! Allocation
@ -42,16 +42,16 @@ subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weigh
do iEns=1,nEns
call restricted_elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),dEc(iEns))
call restricted_elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns))
end do
Ec(:) = 0d0
EcDD(:) = 0d0
do iEns=1,nEns
do jEns=1,nEns
Ec(iEns) = Ec(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dEc(jEns) - dEc(1))
EcDD(iEns) = EcDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dEcdw(jEns) - dEcdw(1))
end do
end do

36
src/eDFT/RMFL20_lda_exchange_derivative_discontinuity.f90
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@ -15,11 +15,10 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
! Local variables
integer :: iG
double precision :: Cx0
double precision :: Cx1
double precision :: rw
double precision :: dExdw
integer :: iEns,jEns
double precision :: Cx(nEns)
double precision :: dExdw(nEns)
double precision,external :: Kronecker_delta
! Output variables
@ -27,26 +26,25 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
! Weight-dependent Cx coefficient for RMFL20 exchange functional
Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
Cx(1) = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
Cx(2) = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
! Compute correlation energy for ground, singly-excited and doubly-excited states
dExdw = 0d0
do iEns=1,nEns
do iG=1,nGrid
rw = max(0d0,rhow(iG))
if(rw > threshold) then
dExdw = dExdw + weight(iG)*(Cx1 - Cx0)*rw**(4d0/3d0)
end if
call restricted_elda_exchange_energy(nEns,Cx(iEns),nGrid,weight(:),rhow(:),dExdw(iEns))
end do
ExDD(1) = - wEns(2) *dExdw
ExDD(2) = (1d0 - wEns(2))*dExdw
ExDD(:) = 0d0
do iEns=1,nEns
do jEns=1,nEns
ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dExdw(jEns) - dExdw(1))
end do
end do
end subroutine RMFL20_lda_exchange_derivative_discontinuity

42
src/eDFT/restricted_elda_exchange_energy.f90 Normal file
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@ -0,0 +1,42 @@
subroutine restricted_elda_exchange_energy(nEns,Cx,nGrid,weight,rho,Ex)
! Compute the restricted LDA exchange energy of 2-glomium for various states
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nEns
double precision,intent(in) :: Cx
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rho(nGrid)
! Local variables
integer :: iG
double precision :: r
! Output variables
double precision,intent(out) :: Ex
! Compute eLDA exchange energy
Ex = 0d0
do iG=1,nGrid
r = max(0d0,rho(iG))
if(r > threshold) then
Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
end if
end do
end subroutine restricted_elda_exchange_energy