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https://github.com/pfloos/quack
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fix bug in individual energies for VWN
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input/dft
18
input/dft
@ -17,19 +17,19 @@
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# quadrature grid SG-n
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0
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# Number of states in ensemble (nEns)
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4
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1
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# occupation numbers
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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 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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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 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 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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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.00 0.00 0.00
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# N-centered?
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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T F F F
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F F T F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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T F F F F
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F F F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -54,6 +54,8 @@ subroutine US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,doNcentered
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enddo
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! De-scaling for N-centered ensemble
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if(doNcentered) then
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Exrr = kappa*Exrr
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@ -23,11 +23,14 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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double precision :: a_f,x0_f,xx0_f,b_f,c_f,x_f,q_f
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double precision :: a_a,x0_a,xx0_a,b_a,c_a,x_a,q_a
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double precision :: dfzdz,dxdrs,dxdx_p,dxdx_f,dxdx_a,decdx_p,decdx_f,decdx_a
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double precision :: dzdra,dfzdra,drsdra,decdra_p,decdra_f,decdra_a,decdra
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double precision :: dzdrb,dfzdrb,drsdrb,decdrb_p,decdrb_f,decdrb_a,decdrb
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double precision :: dzdr ,dfzdr ,drsdr ,decdr_p ,decdr_f ,decdr_a, decdr
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double precision :: ec_z,ec_p,ec_f,ec_a
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double precision :: fz,d2fz
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double precision :: Ecrr(nsp)
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double precision :: EcrI(nsp)
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double precision :: EcrrI(nsp)
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! Output variables
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double precision :: Ec(nsp)
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@ -63,24 +66,22 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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! spin-up contribution
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if(ra > threshold .or. raI > threshold) then
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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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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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x = sqrt(rs)
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x_f = x*x + b_f*x + c_f
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xx0_f = x0_f*x0_f + b_f*x0_f + c_f
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q_f = sqrt(4d0*c_f - b_f*b_f)
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ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) &
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- b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) )
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drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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dxdrs = 0.5d0/sqrt(rs)
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dxdx_f = 2d0*x + b_f
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@ -88,19 +89,21 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f &
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- b_f*x0_f/xx0_f*( 2/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) )
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decdra_f = drsdra*dxdrs*decdx_f
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decdr_f = drsdr*dxdrs*decdx_f
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Ec(1) = Ec(1) + weight(iG)*(ec_f + decdra_f*r)*rI
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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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end if
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! up-down contribution
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if(ra > threshold .or. raI > threshold) then
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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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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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z = (ra - rb)/r
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x = sqrt(rs)
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@ -133,11 +136,11 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4
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dzdra = (1d0 - z)/r
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dzdr = (1d0 - z)/r
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dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0))
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dfzdra = dzdra*dfzdz
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dfzdr = dzdr*dfzdz
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drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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dxdrs = 0.5d0/sqrt(rs)
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dxdx_p = 2d0*x + b_p
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@ -153,37 +156,37 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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decdx_a = a_a*( 2d0/x - 4d0*b_a/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a &
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- b_a*x0_a/xx0_a*( 2/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) )
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decdra_p = drsdra*dxdrs*decdx_p
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decdra_f = drsdra*dxdrs*decdx_f
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decdra_a = drsdra*dxdrs*decdx_a
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decdr_p = drsdr*dxdrs*decdx_p
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decdr_f = drsdr*dxdrs*decdx_f
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decdr_a = drsdr*dxdrs*decdx_a
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decdra = decdra_p + decdra_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdra/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdra*z**3 &
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+ (decdra_f - decdra_p)*fz*z**4 + (ec_f - ec_p)*dfzdra*z**4 + 4d0*(ec_f - ec_p)*fz*dzdra*z**3
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decdr = decdr_p + decdr_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdr/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdr*z**3 &
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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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Ec(2) = Ec(2) + weight(iG)*(ec_z + decdra*r)*rI
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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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end if
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! spin-down contribution
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if(rb > threshold .or. rbI > threshold) then
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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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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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x = sqrt(rs)
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x_f = x*x + b_f*x + c_f
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xx0_f = x0_f*x0_f + b_f*x0_f + c_f
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q_f = sqrt(4d0*c_f - b_f*b_f)
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ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) &
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- b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) )
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drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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dxdrs = 0.5d0/sqrt(rs)
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dxdx_f = 2d0*x + b_f
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@ -191,18 +194,29 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f &
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- b_f*x0_f/xx0_f*( 2/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) )
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decdra_f = drsdra*dxdrs*decdx_f
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decdr_f = drsdr*dxdrs*decdx_f
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Ec(3) = Ec(3) + weight(iG)*(ec_f + decdra_f*r)*rI
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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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end if
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end do
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! De-scaling for N-centered
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Ecrr(2) = Ecrr(2) - Ecrr(1) - Ecrr(3)
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EcrI(2) = EcrI(2) - EcrI(1) - EcrI(3)
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EcrrI(2) = EcrrI(2) - EcrrI(1) - EcrrI(3)
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if(doNcentered) Ec(:) = kappa*Ec(:)
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! De-scaling for N-centered ensemble
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Ec(2) = Ec(2) - Ec(1) - Ec(3)
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if(doNcentered) then
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Ecrr(:) = kappa*Ecrr(:)
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EcrI(:) = kappa*EcrI(:)
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endif
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Ec(:) = Ecrr(:) + EcrI(:) + EcrrI(:)
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end subroutine UVWN3_lda_correlation_individual_energy
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@ -23,29 +23,32 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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double precision :: a_f,x0_f,xx0_f,b_f,c_f,x_f,q_f
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double precision :: a_a,x0_a,xx0_a,b_a,c_a,x_a,q_a
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double precision :: dfzdz,dxdrs,dxdx_p,dxdx_f,dxdx_a,decdx_p,decdx_f,decdx_a
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double precision :: dzdra,dfzdra,drsdra,decdra_p,decdra_f,decdra_a,decdra
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double precision :: dzdrb,dfzdrb,drsdrb,decdrb_p,decdrb_f,decdrb_a,decdrb
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double precision :: dzdr ,dfzdr ,drsdr ,decdr_p ,decdr_f ,decdr_a, decdr
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double precision :: ec_z,ec_p,ec_f,ec_a
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double precision :: fz,d2fz
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double precision :: Ecrr(nsp)
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double precision :: EcrI(nsp)
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double precision :: EcrrI(nsp)
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! Output variables
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double precision :: Ec(nsp)
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! Parameters of the functional
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a_p = +0.0621814D0/2D0
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a_p = +0.0621814d0/2d0
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x0_p = -0.10498d0
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b_p = +3.72744d0
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c_p = +12.9352d0
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a_f = +0.0621814D0/4D0
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a_f = +0.0621814d0/4d0
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x0_f = -0.325d0
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b_f = +7.06042d0
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c_f = +18.0578d0
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a_a = -1d0/(6d0*pi**2)
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x0_a = -0.0047584D0
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x0_a = -0.0047584d0
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b_a = +1.13107d0
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c_a = +13.0045d0
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@ -63,24 +66,22 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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! spin-up contribution
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if(ra > threshold .or. raI > threshold) then
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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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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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x = sqrt(rs)
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x_f = x*x + b_f*x + c_f
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xx0_f = x0_f*x0_f + b_f*x0_f + c_f
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q_f = sqrt(4d0*c_f - b_f*b_f)
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ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) &
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- b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) )
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drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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dxdrs = 0.5d0/sqrt(rs)
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dxdx_f = 2d0*x + b_f
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@ -88,19 +89,21 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f &
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- b_f*x0_f/xx0_f*( 2/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) )
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decdra_f = drsdra*dxdrs*decdx_f
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decdr_f = drsdr*dxdrs*decdx_f
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Ec(1) = Ec(1) + weight(iG)*(ec_f + decdra_f*r)*rI
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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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end if
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! up-down contribution
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if(ra > threshold .or. raI > threshold) then
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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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rs = (4d0*pi*r/3d0)**(-1d0/3d0)
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z = (ra - rb)/r
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x = sqrt(rs)
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@ -133,11 +136,11 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
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ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4
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dzdra = (1d0 - z)/r
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dzdr = (1d0 - z)/r
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dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0))
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dfzdra = dzdra*dfzdz
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dfzdr = dzdr*dfzdz
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drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
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dxdrs = 0.5d0/sqrt(rs)
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dxdx_p = 2d0*x + b_p
|
||||
@ -153,37 +156,37 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
|
||||
decdx_a = a_a*( 2d0/x - 4d0*b_a/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a &
|
||||
- b_a*x0_a/xx0_a*( 2/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) )
|
||||
|
||||
decdra_p = drsdra*dxdrs*decdx_p
|
||||
decdra_f = drsdra*dxdrs*decdx_f
|
||||
decdra_a = drsdra*dxdrs*decdx_a
|
||||
decdr_p = drsdr*dxdrs*decdx_p
|
||||
decdr_f = drsdr*dxdrs*decdx_f
|
||||
decdr_a = drsdr*dxdrs*decdx_a
|
||||
|
||||
decdra = decdra_p + decdra_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdra/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdra*z**3 &
|
||||
+ (decdra_f - decdra_p)*fz*z**4 + (ec_f - ec_p)*dfzdra*z**4 + 4d0*(ec_f - ec_p)*fz*dzdra*z**3
|
||||
decdr = decdr_p + decdr_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdr/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdr*z**3 &
|
||||
+ (decdr_f - decdr_p)*fz*z**4 + (ec_f - ec_p)*dfzdr*z**4 + 4d0*(ec_f - ec_p)*fz*dzdr*z**3
|
||||
|
||||
Ec(2) = Ec(2) + weight(iG)*(ec_z + decdra*r)*rI
|
||||
Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r
|
||||
EcrI(2) = EcrI(2) + weight(iG)*ec_z*rI
|
||||
EcrrI(2) = EcrrI(2) + weight(iG)*decdr*r*rI
|
||||
|
||||
end if
|
||||
|
||||
! spin-down contribution
|
||||
|
||||
if(rb > threshold .or. rbI > threshold) then
|
||||
|
||||
r = rb
|
||||
rI = rbI
|
||||
|
||||
if(r > threshold .or. rI > threshold) then
|
||||
|
||||
rs = (4d0*pi*r/3d0)**(-1d0/3d0)
|
||||
x = sqrt(rs)
|
||||
|
||||
x_f = x*x + b_f*x + c_f
|
||||
|
||||
xx0_f = x0_f*x0_f + b_f*x0_f + c_f
|
||||
|
||||
q_f = sqrt(4d0*c_f - b_f*b_f)
|
||||
|
||||
ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) &
|
||||
- b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) )
|
||||
|
||||
drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
|
||||
drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
|
||||
dxdrs = 0.5d0/sqrt(rs)
|
||||
|
||||
dxdx_f = 2d0*x + b_f
|
||||
@ -191,18 +194,29 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
|
||||
decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f &
|
||||
- b_f*x0_f/xx0_f*( 2/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) )
|
||||
|
||||
decdra_f = drsdra*dxdrs*decdx_f
|
||||
decdr_f = drsdr*dxdrs*decdx_f
|
||||
|
||||
Ec(3) = Ec(3) + weight(iG)*(ec_f + decdra_f*r)*rI
|
||||
Ecrr(3) = Ecrr(3) - weight(iG)*decdr_f*r*r
|
||||
EcrI(3) = EcrI(3) + weight(iG)*ec_f*rI
|
||||
EcrrI(3) = EcrrI(3) + weight(iG)*decdr_f*r*rI
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
! De-scaling for N-centered
|
||||
Ecrr(2) = Ecrr(2) - Ecrr(1) - Ecrr(3)
|
||||
EcrI(2) = EcrI(2) - EcrI(1) - EcrI(3)
|
||||
EcrrI(2) = EcrrI(2) - EcrrI(1) - EcrrI(3)
|
||||
|
||||
if(doNcentered) Ec(:) = kappa*Ec(:)
|
||||
! De-scaling for N-centered ensemble
|
||||
|
||||
Ec(2) = Ec(2) - Ec(1) - Ec(3)
|
||||
if(doNcentered) then
|
||||
|
||||
Ecrr(:) = kappa*Ecrr(:)
|
||||
EcrI(:) = kappa*EcrI(:)
|
||||
|
||||
endif
|
||||
|
||||
Ec(:) = Ecrr(:) + EcrI(:) + EcrrI(:)
|
||||
|
||||
end subroutine UVWN5_lda_correlation_individual_energy
|
||||
|
||||
@ -402,7 +402,6 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
|
||||
! Compute individual energies from ensemble energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(nEns > 1) &
|
||||
call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
|
||||
AO,dAO,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum, &
|
||||
Cx_choice,doNcentered)
|
||||
|
||||
@ -38,6 +38,19 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' INDIVIDUAL TOTAL ENERGIES'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Kinetic energy
|
||||
!------------------------------------------------------------------------
|
||||
@ -136,135 +149,134 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
|
||||
! Total Energy and IP and EA
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES '
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES '
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Omaux(2)+OmxcDD(2),' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
|
||||
write(*,*)
|
||||
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3)),' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au'
|
||||
write(*,*)
|
||||
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)),' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)+Omaux(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)+OmxDD(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)+OmcDD(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)+OmxcDD(3),' au'
|
||||
write(*,*)
|
||||
! write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Omaux(2)+OmxcDD(2),' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3)),' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)),' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)+Omaux(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)+OmxDD(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)+OmcDD(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)+OmxcDD(3),' au'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2:',(Omaux(2)+OmxcDD(2))*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)))*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',(Omaux(2)+Omaux(3))*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV'
|
||||
write(*,*)
|
||||
! write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2:',(Omaux(2)+OmxcDD(2))*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)))*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',(Omaux(2)+Omaux(3))*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES '
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES '
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! do iEns=1,nEns
|
||||
! write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
|
||||
! end do
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2), ' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2), ' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
|
||||
write(*,*)
|
||||
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3), ' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3), ' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au'
|
||||
write(*,*)
|
||||
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Om(2)+Om(3), ' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)+Omx(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)+Omc(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2)+Omxc(3), ' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)+OmxDD(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)+OmcDD(3), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)+OmxcDD(3),' au'
|
||||
write(*,*)
|
||||
! write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2), ' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2), ' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3), ' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3), ' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Om(2)+Om(3), ' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)+Omx(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)+Omc(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2)+Omxc(3), ' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)+OmxDD(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)+OmcDD(3), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)+OmxcDD(3),' au'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2)*HaToeV, ' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2)*HaToeV, ' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3)*HaToeV, ' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3)*HaToeV, ' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Om(2)+Om(3))*HaToeV, ' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',(Omx(2)+Omx(3))*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',(Omc(2)+Omc(3))*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',(Omxc(2)+Omxc(3))*HaToeV, ' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV'
|
||||
write(*,*)
|
||||
! write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2)*HaToeV, ' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2)*HaToeV, ' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3)*HaToeV, ' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3)*HaToeV, ' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Om(2)+Om(3))*HaToeV, ' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',(Omx(2)+Omx(3))*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',(Omc(2)+Omc(3))*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',(Omxc(2)+Omxc(3))*HaToeV, ' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
!
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
write(*,*)
|
||||
! write(*,*)
|
||||
|
||||
end subroutine print_unrestricted_individual_energy
|
||||
|
||||
@ -102,7 +102,7 @@ rule build_lib
|
||||
description = Linking $out
|
||||
|
||||
"""
|
||||
LIBS="$LDIR/libxcf90.a $LDIR/libxc.a $LDIR/libnumgrid.a "
|
||||
LIBS="$LDIR/libnumgrid.a "
|
||||
rule_build_exe = """
|
||||
LIBS = {0} $LAPACK $STDCXX
|
||||
|
||||
@ -136,25 +136,6 @@ build $LDIR/libnumgrid.a: make_numgrid
|
||||
generator = true
|
||||
"""
|
||||
|
||||
build_libxc = """
|
||||
rule make_libxc
|
||||
command = cd $QUACK_ROOT/libxc-tools ; LIBXC_VERSION="$LIBXC_VERSION" QUACK_ROOT="$QUACK_ROOT" CC="$CC" CXX="$CXX" FC="$FC" ./install_libxc.sh
|
||||
description = Building libxc
|
||||
pool = console
|
||||
|
||||
rule install_libxc
|
||||
command = cd $QUACK_ROOT/libxc-tools ; LIBXC_VERSION="$LIBXC_VERSION" QUACK_ROOT="$QUACK_ROOT" CC="$CC" CXX="$CXX" FC="$FC" ./install_libxc.sh install
|
||||
description = Installing libxc
|
||||
pool = console
|
||||
|
||||
build $QUACK_ROOT/libxc-tools/libxc-$LIBXC_VERSION/src/.libs/libxcf90.a: make_libxc
|
||||
generator = true
|
||||
|
||||
build $LDIR/libxc.a $LDIR/libxcf90.a $IDIR/xc.h $IDIR/xc_funcs_removed.h $IDIR/xc_f90_lib_m.mod $IDIR/xc_funcs_worker.h $IDIR/xc_funcs.h $IDIR/xc_version.h: install_libxc $QUACK_ROOT/libxc-tools/libxc-$LIBXC_VERSION/src/.libs/libxcf90.a
|
||||
generator = true
|
||||
|
||||
"""
|
||||
|
||||
build_qcaml = """
|
||||
rule install_qcaml
|
||||
command = cd $QUACK_ROOT/qcaml-tools ; ./install_qcaml.sh
|
||||
@ -189,7 +170,6 @@ build_in_exe_dir = "\n".join([
|
||||
compiler,
|
||||
rule_fortran,
|
||||
rule_build_exe,
|
||||
build_libxc,
|
||||
])
|
||||
|
||||
build_main = "\n".join([
|
||||
@ -197,7 +177,6 @@ build_main = "\n".join([
|
||||
compiler,
|
||||
rule_git_clone,
|
||||
build_numgrid,
|
||||
build_libxc,
|
||||
build_qcaml,
|
||||
build_GoDuck,
|
||||
])
|
||||
|
||||
Loading…
Reference in New Issue
Block a user