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https://github.com/pfloos/quack
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fix problem with threshold
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f95e0d4dfc
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16
input/dft
16
input/dft
@ -19,21 +19,21 @@
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# Number of states in ensemble (nEns)
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4
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# occupation numbers
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1 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 0 0 0 0 0 0 0
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1 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 0 0 0 0 0 0 0
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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 0 0 0 0 0 0 0 0
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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 0 0 0 0 0 0 0 0
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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 0 0 0 0 0 0 0 0
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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 0 0 0 0 0 0 0 0 0
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1 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 0 0 0 0 0 0 0
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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 0 0 0 0 0 0 0 0
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1 1 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 0 0 0 0 0 0
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1 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 0 0 0 0 0 0 0
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1 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 0 0 0 0 0 0 0
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1 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 0 0 0 0 0 0
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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 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.25 0.25 0.25
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1.00 0.00 0.00
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# N-centered?
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T
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F
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# Parameters for CC weight-dependent exchange functional
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0.0 0.0 0.0
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0.0 0.0 0.0
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@ -72,7 +72,7 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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r = ra
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rI = raI
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if(r > threshold .or. rI > threshold) then
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if(r > threshold) then
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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x = sqrt(rs)
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@ -95,8 +95,13 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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decdr_f = drsdr*dxdrs*decdx_f
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Ecrr(1) = Ecrr(1) - weight(iG)*decdr_f*r*r
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EcrI(1) = EcrI(1) + weight(iG)*ec_f*rI
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EcrrI(1) = EcrrI(1) + weight(iG)*decdr_f*r*rI
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if(rI > threshold) then
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EcrI(1) = EcrI(1) + weight(iG)*ec_f*rI
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EcrrI(1) = EcrrI(1) + weight(iG)*decdr_f*r*rI
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end if
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end if
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@ -105,7 +110,7 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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r = ra + rb
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rI = raI + rbI
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if(r > threshold .or. rI > threshold) then
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if(r > threshold) then
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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z = (ra - rb)/r
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@ -167,8 +172,13 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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+ (decdr_f - decdr_p)*fz*z**4 + (ec_f - ec_p)*dfzdr*z**4 + 4d0*(ec_f - ec_p)*fz*dzdr*z**3
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Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r
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EcrI(2) = EcrI(2) + weight(iG)*ec_z*rI
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EcrrI(2) = EcrrI(2) + weight(iG)*decdr*r*rI
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if(rI > threshold) then
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EcrI(2) = EcrI(2) + weight(iG)*ec_z*rI
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EcrrI(2) = EcrrI(2) + weight(iG)*decdr*r*rI
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end if
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end if
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@ -177,7 +187,7 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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r = rb
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rI = rbI
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if(r > threshold .or. rI > threshold) then
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if(r > threshold) then
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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x = sqrt(rs)
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@ -200,8 +210,13 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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decdr_f = drsdr*dxdrs*decdx_f
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Ecrr(3) = Ecrr(3) - weight(iG)*decdr_f*r*r
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EcrI(3) = EcrI(3) + weight(iG)*ec_f*rI
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EcrrI(3) = EcrrI(3) + weight(iG)*decdr_f*r*rI
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if(rI > threshold) then
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EcrI(3) = EcrI(3) + weight(iG)*ec_f*rI
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EcrrI(3) = EcrrI(3) + weight(iG)*decdr_f*r*rI
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end if
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end if
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@ -72,7 +72,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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r = ra
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rI = raI
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if(r > threshold .or. rI > threshold) then
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if(r > threshold) then
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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x = sqrt(rs)
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@ -95,8 +95,13 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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decdr_f = drsdr*dxdrs*decdx_f
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Ecrr(1) = Ecrr(1) - weight(iG)*decdr_f*r*r
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EcrI(1) = EcrI(1) + weight(iG)*ec_f*rI
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EcrrI(1) = EcrrI(1) + weight(iG)*decdr_f*r*rI
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if(rI > threshold) then
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EcrI(1) = EcrI(1) + weight(iG)*ec_f*rI
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EcrrI(1) = EcrrI(1) + weight(iG)*decdr_f*r*rI
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end if
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end if
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@ -105,7 +110,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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r = ra + rb
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rI = raI + rbI
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if(r > threshold .or. rI > threshold) then
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if(r > threshold) then
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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z = (ra - rb)/r
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@ -167,8 +172,13 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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+ (decdr_f - decdr_p)*fz*z**4 + (ec_f - ec_p)*dfzdr*z**4 + 4d0*(ec_f - ec_p)*fz*dzdr*z**3
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Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r
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EcrI(2) = EcrI(2) + weight(iG)*ec_z*rI
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EcrrI(2) = EcrrI(2) + weight(iG)*decdr*r*rI
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if(rI > threshold) then
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EcrI(2) = EcrI(2) + weight(iG)*ec_z*rI
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EcrrI(2) = EcrrI(2) + weight(iG)*decdr*r*rI
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end if
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end if
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@ -177,7 +187,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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r = rb
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rI = rbI
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if(r > threshold .or. rI > threshold) then
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if(r > threshold) then
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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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x = sqrt(rs)
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@ -200,8 +210,13 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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decdr_f = drsdr*dxdrs*decdx_f
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Ecrr(3) = Ecrr(3) - weight(iG)*decdr_f*r*r
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EcrI(3) = EcrI(3) + weight(iG)*ec_f*rI
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EcrrI(3) = EcrrI(3) + weight(iG)*decdr_f*r*rI
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if(rI > threshold) then
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EcrI(3) = EcrI(3) + weight(iG)*ec_f*rI
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EcrrI(3) = EcrrI(3) + weight(iG)*decdr_f*r*rI
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end if
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end if
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