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https://github.com/pfloos/quack
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Debug in progress
This commit is contained in:
parent
862b34099a
commit
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46
input/basis
46
input/basis
@ -1,35 +1,13 @@
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1 9
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1 3
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S 8
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S 3
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1 2940.0000000 0.0006800
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1 30.1678710 0.15432897
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2 441.2000000 0.0052360
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2 5.4951153 0.53532814
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3 100.5000000 0.0266060
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3 1.4871927 0.44463454
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4 28.4300000 0.0999930
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S 3
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5 9.1690000 0.2697020
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1 1.3148331 -0.0999672
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6 3.1960000 0.4514690
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2 0.3055389 0.3995128
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7 1.1590000 0.2950740
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3 0.0993707 0.7001155
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8 0.1811000 0.0125870
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S 8
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1 2940.0000000 -0.0001230
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2 441.2000000 -0.0009660
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3 100.5000000 -0.0048310
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4 28.4300000 -0.0193140
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5 9.1690000 -0.0532800
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6 3.1960000 -0.1207230
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7 1.1590000 -0.1334350
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8 0.1811000 0.5307670
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S 1
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1 0.0589000 1.0000000
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S 1
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1 0.0187700 1.0000000
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P 3
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P 3
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1 3.6190000 0.0291110
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1 1.3148331 0.1559163
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2 0.7110000 0.1693650
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2 0.3055389 0.6076837
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3 0.1951000 0.5134580
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3 0.0993707 0.3919574
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P 1
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1 0.0601800 1.0000000
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P 1
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1 0.0085000 1.0000000
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D 1
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1 0.2380000 1.0000000
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D 1
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1 0.0740000 1.0000000
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@ -19,6 +19,6 @@
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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2
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.50000 0.00000
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0.00000 0.00000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 1 1
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64 0.0000001 T 5 1 1
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46
input/weight
46
input/weight
@ -1,35 +1,13 @@
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1 9
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1 3
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S 8
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S 3
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1 2940.0000000 0.0006800
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1 30.1678710 0.15432897
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2 441.2000000 0.0052360
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2 5.4951153 0.53532814
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3 100.5000000 0.0266060
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3 1.4871927 0.44463454
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4 28.4300000 0.0999930
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S 3
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5 9.1690000 0.2697020
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1 1.3148331 -0.0999672
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6 3.1960000 0.4514690
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2 0.3055389 0.3995128
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7 1.1590000 0.2950740
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3 0.0993707 0.7001155
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8 0.1811000 0.0125870
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S 8
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1 2940.0000000 -0.0001230
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2 441.2000000 -0.0009660
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3 100.5000000 -0.0048310
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4 28.4300000 -0.0193140
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5 9.1690000 -0.0532800
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6 3.1960000 -0.1207230
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7 1.1590000 -0.1334350
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8 0.1811000 0.5307670
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S 1
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1 0.0589000 1.0000000
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S 1
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1 0.0187700 1.0000000
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P 3
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P 3
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1 3.6190000 0.0291110
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1 1.3148331 0.1559163
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2 0.7110000 0.1693650
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2 0.3055389 0.6076837
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3 0.1951000 0.5134580
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3 0.0993707 0.3919574
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P 1
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1 0.0601800 1.0000000
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P 1
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1 0.0085000 1.0000000
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D 1
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1 0.2380000 1.0000000
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D 1
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1 0.0740000 1.0000000
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@ -1,4 +1,4 @@
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subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec)
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subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,EcDD)
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! Compute the restricted version of the eLDA correlation part of the derivative discontinuity
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! Compute the restricted version of the eLDA correlation part of the derivative discontinuity
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@ -17,12 +17,12 @@ subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weigh
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integer :: iEns,jEns
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integer :: iEns,jEns
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double precision,allocatable :: aMFL(:,:)
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double precision,allocatable :: aMFL(:,:)
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double precision :: dEc(nEns)
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double precision :: dEcdw(nEns)
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double precision,external :: Kronecker_delta
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double precision,external :: Kronecker_delta
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! Output variables
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! Output variables
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double precision,intent(out) :: Ec(nEns)
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double precision,intent(out) :: EcDD(nEns)
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! Allocation
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! Allocation
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@ -42,16 +42,16 @@ subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weigh
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do iEns=1,nEns
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do iEns=1,nEns
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call restricted_elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),dEc(iEns))
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call restricted_elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns))
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end do
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end do
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Ec(:) = 0d0
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EcDD(:) = 0d0
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do iEns=1,nEns
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do iEns=1,nEns
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do jEns=1,nEns
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do jEns=1,nEns
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Ec(iEns) = Ec(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dEc(jEns) - dEc(1))
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EcDD(iEns) = EcDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dEcdw(jEns) - dEcdw(1))
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end do
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end do
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end do
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end do
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@ -15,11 +15,10 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
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! Local variables
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! Local variables
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integer :: iG
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integer :: iEns,jEns
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double precision :: Cx0
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double precision :: Cx(nEns)
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double precision :: Cx1
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double precision :: dExdw(nEns)
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double precision :: rw
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double precision,external :: Kronecker_delta
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double precision :: dExdw
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! Output variables
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! Output variables
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@ -27,26 +26,25 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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Cx0 = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx(1) = -(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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Cx1 = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
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Cx(2) = -(176d0/105d0)*(1d0/pi)**(1d0/3d0)
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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dExdw = 0d0
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do iEns=1,nEns
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do iG=1,nGrid
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call restricted_elda_exchange_energy(nEns,Cx(iEns),nGrid,weight(:),rhow(:),dExdw(iEns))
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rw = max(0d0,rhow(iG))
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if(rw > threshold) then
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dExdw = dExdw + weight(iG)*(Cx1 - Cx0)*rw**(4d0/3d0)
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end if
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end do
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end do
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ExDD(1) = - wEns(2) *dExdw
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ExDD(:) = 0d0
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ExDD(2) = (1d0 - wEns(2))*dExdw
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do iEns=1,nEns
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do jEns=1,nEns
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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dExdw(jEns) - dExdw(1))
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end do
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end do
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end subroutine RMFL20_lda_exchange_derivative_discontinuity
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end subroutine RMFL20_lda_exchange_derivative_discontinuity
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42
src/eDFT/restricted_elda_exchange_energy.f90
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42
src/eDFT/restricted_elda_exchange_energy.f90
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@ -0,0 +1,42 @@
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subroutine restricted_elda_exchange_energy(nEns,Cx,nGrid,weight,rho,Ex)
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! Compute the restricted LDA exchange energy of 2-glomium for various states
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nEns
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double precision,intent(in) :: Cx
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Local variables
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integer :: iG
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double precision :: r
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! Output variables
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double precision,intent(out) :: Ex
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! Compute eLDA exchange energy
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Ex = 0d0
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do iG=1,nGrid
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r = max(0d0,rho(iG))
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if(r > threshold) then
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Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
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end if
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end do
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end subroutine restricted_elda_exchange_energy
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