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https://github.com/pfloos/quack
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rename routines in eDFT
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16066f96d8
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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 pCCD 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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F F T 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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@ -5,7 +5,7 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T F T T
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 3 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
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@ -15,6 +15,6 @@
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# ACFDT: AC Kx XBS
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F F F
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# BSE: BSE dBSE dTDA evDyn
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F T T F
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T F T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -42,8 +42,9 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
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call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
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if(ispin == 1) A(:,:) = A(:,:) + A_BSE(:,:)
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if(ispin == 2) A(:,:) = A(:,:) - A_BSE(:,:)
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A(:,:) = A(:,:) + A_BSE(:,:)
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! if(ispin == 1) A(:,:) = A(:,:) + A_BSE(:,:)
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! if(ispin == 2) A(:,:) = A(:,:) - A_BSE(:,:)
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! print*,'A'
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! call matout(nS,nS,A)
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@ -64,8 +65,9 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
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call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
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if(ispin == 1) B(:,:) = B(:,:) + B_BSE(:,:)
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if(ispin == 2) B(:,:) = B(:,:) - B_BSE(:,:)
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B(:,:) = B(:,:) + B_BSE(:,:)
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! if(ispin == 1) B(:,:) = B(:,:) + B_BSE(:,:)
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! if(ispin == 2) B(:,:) = B(:,:) - B_BSE(:,:)
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! print*,'B'
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! call matout(nS,nS,B)
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@ -1,4 +1,4 @@
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subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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subroutine B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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! Compute Becke's 88 GGA exchange energy
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@ -45,4 +45,4 @@ subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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end do
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end subroutine UB88_gga_exchange_energy
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end subroutine B88_gga_exchange_energy
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@ -1,4 +1,4 @@
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subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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subroutine B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Compute Becke's GGA exchange potential
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@ -70,4 +70,4 @@ subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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end do
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end do
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end subroutine UB88_gga_exchange_potential
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end subroutine B88_gga_exchange_potential
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@ -1,4 +1,4 @@
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subroutine UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
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subroutine C16_lda_correlation_energy(nGrid,weight,rho,Ec)
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! Compute unrestricted Chachiyo's LDA correlation energy
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@ -90,4 +90,4 @@ subroutine UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
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Ec(2) = Ec(2) - Ec(1) - Ec(3)
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end subroutine UC16_lda_correlation_energy
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end subroutine C16_lda_correlation_energy
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@ -1,4 +1,4 @@
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subroutine UC16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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subroutine C16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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! Compute unrestricted LDA correlation potential
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@ -128,4 +128,4 @@ include 'parameters.h'
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enddo
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enddo
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end subroutine UC16_lda_correlation_potential
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end subroutine C16_lda_correlation_potential
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@ -1,4 +1,4 @@
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subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD)
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subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD)
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! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
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@ -158,4 +158,4 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
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end do
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end do
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end subroutine UCC_lda_exchange_derivative_discontinuity
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end subroutine CC_lda_exchange_derivative_discontinuity
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@ -1,4 +1,4 @@
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subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
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subroutine CC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
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! Compute the unrestricted version of the curvature-corrected exchange functional
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@ -107,4 +107,4 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
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enddo
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end subroutine UCC_lda_exchange_energy
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end subroutine CC_lda_exchange_energy
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@ -1,4 +1,4 @@
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subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,LZx,Ex)
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subroutine CC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,LZx,Ex)
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! Compute the unrestricted version of the curvature-corrected exchange functional
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@ -128,4 +128,4 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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enddo
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end subroutine UCC_lda_exchange_individual_energy
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end subroutine CC_lda_exchange_individual_energy
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@ -1,4 +1,4 @@
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subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx)
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subroutine CC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx)
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! Compute the unrestricted version of the curvature-corrected exchange potential
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@ -116,4 +116,4 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho
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enddo
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enddo
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end subroutine UCC_lda_exchange_potential
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end subroutine CC_lda_exchange_potential
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@ -1,4 +1,4 @@
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subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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subroutine G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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! Compute Gill's 96 GGA exchange energy
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@ -45,4 +45,4 @@ subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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end do
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end subroutine UG96_gga_exchange_energy
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end subroutine G96_gga_exchange_energy
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@ -1,4 +1,4 @@
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subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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subroutine G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Compute Gill's GGA exchange poential
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@ -61,4 +61,4 @@ subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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enddo
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enddo
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end subroutine UG96_gga_exchange_potential
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end subroutine G96_gga_exchange_potential
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@ -1,4 +1,4 @@
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subroutine ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
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subroutine LYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
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! Compute unrestricted LYP GGA correlation energy
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@ -70,4 +70,4 @@ subroutine ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
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end do
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end subroutine ULYP_gga_correlation_energy
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end subroutine LYP_gga_correlation_energy
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@ -1,4 +1,4 @@
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subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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subroutine LYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute LYP correlation potential
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@ -153,4 +153,4 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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end do
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end do
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end subroutine ULYP_gga_correlation_potential
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end subroutine LYP_gga_correlation_potential
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@ -1,4 +1,4 @@
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subroutine UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
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subroutine PBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
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! Compute unrestricted PBE GGA correlation energy
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@ -169,4 +169,4 @@ subroutine UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
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Ec(2) = Ec(2) - Ec(1) - Ec(3)
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end subroutine UPBE_gga_correlation_energy
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end subroutine PBE_gga_correlation_energy
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@ -1,4 +1,4 @@
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subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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subroutine PBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute LYP correlation potential
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@ -36,7 +36,7 @@ subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute matrix elements in the AO basis
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call UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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call PW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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do mu=1,nBas
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do nu=1,nBas
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@ -85,4 +85,4 @@ subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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end do
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end do
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end subroutine UPBE_gga_correlation_potential
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end subroutine PBE_gga_correlation_potential
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@ -1,4 +1,4 @@
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subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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subroutine PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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! Compute PBE GGA exchange energy
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@ -46,4 +46,4 @@ subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
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end do
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end subroutine UPBE_gga_exchange_energy
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end subroutine PBE_gga_exchange_energy
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@ -1,4 +1,4 @@
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subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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subroutine PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Compute PBE GGA exchange potential
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@ -64,4 +64,4 @@ subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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end do
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end do
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end subroutine UPBE_gga_exchange_potential
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end subroutine PBE_gga_exchange_potential
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@ -1,4 +1,4 @@
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subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
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subroutine PW92_lda_correlation_energy(nGrid,weight,rho,Ec)
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! Compute unrestricted PW92 LDA correlation energy
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@ -117,4 +117,4 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
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Ec(2) = Ec(2) - Ec(1) - Ec(3)
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end subroutine UPW92_lda_correlation_energy
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end subroutine PW92_lda_correlation_energy
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@ -1,4 +1,4 @@
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subroutine UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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subroutine PW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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! Compute unrestricted PW92 LDA correlation potential
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@ -182,4 +182,4 @@ subroutine UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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end do
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end do
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end subroutine UPW92_lda_correlation_potential
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end subroutine PW92_lda_correlation_potential
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subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
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subroutine S51_lda_exchange_energy(nGrid,weight,rho,Ex)
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! Compute Slater's LDA exchange energy
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@ -31,4 +31,4 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
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enddo
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end subroutine US51_lda_exchange_energy
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end subroutine S51_lda_exchange_energy
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@ -1,4 +1,4 @@
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subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
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subroutine S51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
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! Compute the restricted version of Slater's LDA exchange individual energy
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@ -58,4 +58,4 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex
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enddo
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end subroutine US51_lda_exchange_individual_energy
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end subroutine S51_lda_exchange_individual_energy
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@ -1,4 +1,4 @@
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subroutine US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
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subroutine S51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
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! Compute Slater's LDA exchange potential
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@ -42,4 +42,4 @@ subroutine US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
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enddo
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enddo
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end subroutine US51_lda_exchange_potential
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end subroutine S51_lda_exchange_potential
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@ -1,4 +1,4 @@
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subroutine UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
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subroutine VWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
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! Compute unrestricted VWN3 LDA correlation energy
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@ -134,4 +134,4 @@ subroutine UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
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Ec(2) = Ec(2) - Ec(1) - Ec(3)
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end subroutine UVWN3_lda_correlation_energy
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end subroutine VWN3_lda_correlation_energy
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@ -1,4 +1,4 @@
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subroutine UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
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subroutine VWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
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! Compute VWN3 LDA correlation potential
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@ -178,4 +178,4 @@ subroutine UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,do
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end do
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end subroutine UVWN3_lda_correlation_individual_energy
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end subroutine VWN3_lda_correlation_individual_energy
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@ -1,4 +1,4 @@
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subroutine UVWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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subroutine VWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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! Compute unrestricted VWN3 LDA correlation potential
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@ -193,4 +193,4 @@ subroutine UVWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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end do
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end do
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end subroutine UVWN3_lda_correlation_potential
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end subroutine VWN3_lda_correlation_potential
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@ -1,4 +1,4 @@
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subroutine UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
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subroutine VWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
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! Compute unrestricted VWN5 LDA correlation energy
|
||||
|
||||
|
|
@ -134,4 +134,4 @@ subroutine UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
|
|||
|
||||
Ec(2) = Ec(2) - Ec(1) - Ec(3)
|
||||
|
||||
end subroutine UVWN5_lda_correlation_energy
|
||||
end subroutine VWN5_lda_correlation_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
subroutine VWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
! Compute VWN5 LDA correlation potential
|
||||
|
||||
|
|
@ -181,4 +181,4 @@ subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZ
|
|||
|
||||
end do
|
||||
|
||||
end subroutine UVWN5_lda_correlation_individual_energy
|
||||
end subroutine VWN5_lda_correlation_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
||||
subroutine VWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Compute unrestricted VWN5 LDA correlation potential
|
||||
|
||||
|
|
@ -190,4 +190,4 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
|||
end do
|
||||
end do
|
||||
|
||||
end subroutine UVWN5_lda_correlation_potential
|
||||
end subroutine VWN5_lda_correlation_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
subroutine W38_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
! Compute the unrestricted version of the Wigner's LDA correlation energy
|
||||
|
||||
|
|
@ -49,4 +49,4 @@ subroutine UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
|
|||
|
||||
Ec(2) = -4d0*a*Ec(2)
|
||||
|
||||
end subroutine UW38_lda_correlation_energy
|
||||
end subroutine W38_lda_correlation_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
||||
subroutine W38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! Compute the unrestricted version of the Wigner's LDA individual energy
|
||||
|
||||
|
|
@ -59,4 +59,4 @@ subroutine UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
|
|||
|
||||
Ec(2) = -4d0*a*Ec(2)
|
||||
|
||||
end subroutine UW38_lda_correlation_individual_energy
|
||||
end subroutine W38_lda_correlation_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine UW38_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
||||
subroutine W38_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Compute the unrestricted version of the Wigner's LDA correlation potential
|
||||
|
||||
|
|
@ -73,4 +73,4 @@ include 'parameters.h'
|
|||
|
||||
Fc(:,:,:) = -4d0*a*Fc(:,:,:)
|
||||
|
||||
end subroutine UW38_lda_correlation_potential
|
||||
end subroutine W38_lda_correlation_potential
|
||||
|
|
@ -1,5 +1,4 @@
|
|||
subroutine allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent, &
|
||||
radial_precision,nAng,nGrid)
|
||||
subroutine allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid)
|
||||
|
||||
! Allocate quadrature grid with numgrid (Radovan Bast)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,Eaux)
|
||||
subroutine auxiliary_energy(nBas,nEns,eps,occnum,Eaux)
|
||||
|
||||
! Compute the auxiliary KS energies
|
||||
|
||||
|
|
@ -52,4 +52,4 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,Eaux)
|
|||
|
||||
end do
|
||||
|
||||
end subroutine unrestricted_auxiliary_energy
|
||||
end subroutine auxiliary_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
|
||||
subroutine correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
|
||||
|
||||
! Compute the correlation part of the derivative discontinuity
|
||||
|
||||
|
|
@ -34,26 +34,26 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
|
|||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
call lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
call gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! MGGA functionals
|
||||
|
||||
case(3)
|
||||
|
||||
call unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
call mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
call hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_correlation_derivative_discontinuity
|
||||
end subroutine correlation_derivative_discontinuity
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
subroutine correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
! Compute the unrestricted version of the correlation energy
|
||||
|
||||
|
|
@ -34,26 +34,26 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
|
|||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
|
||||
call lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
call gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
! MGGA functionals
|
||||
|
||||
case(3)
|
||||
|
||||
call unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
call mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
call hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_correlation_energy
|
||||
end subroutine correlation_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight, &
|
||||
subroutine correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight, &
|
||||
rhow,drhow,rho,drho,LZc,Ec)
|
||||
|
||||
! Compute the correlation energy of individual states
|
||||
|
|
@ -37,7 +37,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
|
|||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
call lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
|
|
@ -55,8 +55,8 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
|
|||
|
||||
case(4)
|
||||
|
||||
call unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZc,Ec)
|
||||
call hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZc,Ec)
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_correlation_individual_energy
|
||||
end subroutine correlation_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
subroutine correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
! Compute the correlation potential
|
||||
|
||||
|
|
@ -43,26 +43,26 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB
|
|||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
|
||||
call lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
call gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
! MGGA functionals
|
||||
|
||||
case(3)
|
||||
|
||||
call unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
call mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
call hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_correlation_potential
|
||||
end subroutine correlation_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_density_matrix(nBas,nEns,c,P,occnum)
|
||||
subroutine density_matrix(nBas,nEns,c,P,occnum)
|
||||
|
||||
! Calculate density matrices
|
||||
|
||||
|
|
@ -45,4 +45,4 @@ subroutine unrestricted_density_matrix(nBas,nEns,c,P,occnum)
|
|||
|
||||
|
||||
|
||||
end subroutine unrestricted_density_matrix
|
||||
end subroutine density_matrix
|
||||
|
|
@ -184,7 +184,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
! Compute density matrix
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call unrestricted_density_matrix(nBas,nEns,c(:,:,:),P(:,:,:,:),occnum(:,:,:))
|
||||
call density_matrix(nBas,nEns,c(:,:,:),P(:,:,:,:),occnum(:,:,:))
|
||||
|
||||
! Weight-dependent density matrix
|
||||
|
||||
|
|
@ -236,20 +236,20 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
! Compute Hartree potential
|
||||
|
||||
do ispin=1,nspin
|
||||
call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
|
||||
call hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
|
||||
end do
|
||||
|
||||
! Compute exchange potential
|
||||
|
||||
do ispin=1,nspin
|
||||
call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
Pw(:,:,ispin),ERI,AO,dAO,rhow(:,ispin),drhow(:,:,ispin), &
|
||||
Cx_choice,doNcentered,Fx(:,:,ispin),FxHF(:,:,ispin))
|
||||
end do
|
||||
|
||||
! Compute correlation potential
|
||||
|
||||
call unrestricted_correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc)
|
||||
call correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc)
|
||||
|
||||
! Build Fock operator
|
||||
|
||||
|
|
@ -314,19 +314,19 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
|
||||
! Hartree energy
|
||||
|
||||
call unrestricted_hartree_energy(nBas,Pw,J,EH)
|
||||
call hartree_energy(nBas,Pw,J,EH)
|
||||
|
||||
! Exchange energy
|
||||
|
||||
do ispin=1,nspin
|
||||
call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin), &
|
||||
Cx_choice,doNcentered,Ex(ispin))
|
||||
end do
|
||||
|
||||
! Correlation energy
|
||||
|
||||
call unrestricted_correlation_energy(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
|
||||
call correlation_energy(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
|
||||
|
||||
! Total energy
|
||||
|
||||
|
|
@ -377,7 +377,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
|||
! Compute individual energies from ensemble energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
call individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
AO,dAO,T,V,ERI,ENuc,eKS,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,occnum,Cx_choice,doNcentered,Ew)
|
||||
|
||||
end subroutine eDFT_UKS
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
|
||||
subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
|
||||
! Compute the exchange part of the derivative discontinuity
|
||||
|
|
@ -40,27 +40,27 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC
|
|||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
|
||||
call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
|
||||
rhow(:),Cx_choice,doNcentered,ExDD(:))
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
|
||||
call gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
|
||||
|
||||
! MGGA functionals
|
||||
|
||||
case(3)
|
||||
|
||||
call unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
|
||||
call mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
|
||||
call hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
|
||||
rhow(:),Cx_choice,doNcentered,ExDD(:))
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_exchange_derivative_discontinuity
|
||||
end subroutine exchange_derivative_discontinuity
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
|
||||
subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
|
||||
rho,drho,Cx_choice,doNcentered,Ex)
|
||||
|
||||
! Compute the exchange energy
|
||||
|
|
@ -43,27 +43,27 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,
|
|||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
|
||||
call lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
|
||||
! MGGA functionals
|
||||
|
||||
case(3)
|
||||
|
||||
call unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
call mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
|
||||
call hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
|
||||
rho,drho,Cx_choice,doNcentered,Ex)
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_exchange_energy
|
||||
end subroutine exchange_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
|
||||
|
||||
! Compute the exchange individual energy
|
||||
|
|
@ -45,27 +45,27 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
|
|||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
|
||||
call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
|
||||
rhow,rho,Cx_choice,doNcentered,LZx,Ex)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
|
||||
call gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
|
||||
|
||||
! MGGA functionals
|
||||
|
||||
case(3)
|
||||
|
||||
call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
|
||||
call mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,P,rho,drho,LZx,Ex)
|
||||
call hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,P,rho,drho,LZx,Ex)
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_exchange_individual_energy
|
||||
end subroutine exchange_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
|
||||
subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
|
||||
ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF)
|
||||
|
||||
! Compute the exchange potential
|
||||
|
|
@ -52,28 +52,28 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,a
|
|||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,&
|
||||
call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,&
|
||||
Cx_choice,doNcentered,Fx)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
call gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
! MGGA functionals
|
||||
|
||||
case(3)
|
||||
|
||||
call unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
call mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
|
||||
call hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
|
||||
ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF)
|
||||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_exchange_potential
|
||||
end subroutine exchange_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_fock_exchange_energy(nBas,P,Fx,Ex)
|
||||
subroutine fock_exchange_energy(nBas,P,Fx,Ex)
|
||||
|
||||
! Compute the (exact) Fock exchange energy
|
||||
|
||||
|
|
@ -22,4 +22,4 @@ subroutine unrestricted_fock_exchange_energy(nBas,P,Fx,Ex)
|
|||
|
||||
Ex = 0.5d0*trace_matrix(nBas,matmul(P,Fx))
|
||||
|
||||
end subroutine unrestricted_fock_exchange_energy
|
||||
end subroutine fock_exchange_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
|
||||
subroutine fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
|
||||
|
||||
! Compute the HF individual energy in the unrestricted formalism
|
||||
|
||||
|
|
@ -32,7 +32,7 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,E
|
|||
|
||||
do ispin=1,nspin
|
||||
|
||||
call unrestricted_fock_exchange_potential(nBas,Pw(:,:,ispin),ERI,Fx(:,:,ispin))
|
||||
call fock_exchange_potential(nBas,Pw(:,:,ispin),ERI,Fx(:,:,ispin))
|
||||
|
||||
LZx(ispin) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,ispin),Fx(:,:,ispin)))
|
||||
|
||||
|
|
@ -43,4 +43,4 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,E
|
|||
end do
|
||||
|
||||
|
||||
end subroutine unrestricted_fock_exchange_individual_energy
|
||||
end subroutine fock_exchange_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_fock_exchange_potential(nBas,P,ERI,Fx)
|
||||
subroutine fock_exchange_potential(nBas,P,ERI,Fx)
|
||||
|
||||
! Compute the Fock exchange potential
|
||||
|
||||
|
|
@ -31,4 +31,4 @@ subroutine unrestricted_fock_exchange_potential(nBas,P,ERI,Fx)
|
|||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine unrestricted_fock_exchange_potential
|
||||
end subroutine fock_exchange_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
subroutine gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! Compute the correlation GGA part of the derivative discontinuity
|
||||
|
||||
|
|
@ -41,4 +41,4 @@ subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,n
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_correlation_derivative_discontinuity
|
||||
end subroutine gga_correlation_derivative_discontinuity
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
subroutine gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
! Compute unrestricted GGA correlation energy
|
||||
|
||||
|
|
@ -28,11 +28,11 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr
|
|||
|
||||
case (1)
|
||||
|
||||
call ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
|
||||
call LYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
|
||||
|
||||
case (2)
|
||||
|
||||
call UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
|
||||
call PBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -41,4 +41,4 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_correlation_energy
|
||||
end subroutine gga_correlation_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
subroutine gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
! Compute unrestricted GGA correlation potential
|
||||
|
||||
|
|
@ -30,11 +30,11 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
|
|||
|
||||
case (1)
|
||||
|
||||
call ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
call LYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
case (2)
|
||||
|
||||
call UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
call PBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -43,4 +43,4 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_correlation_potential
|
||||
end subroutine gga_correlation_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
|
||||
subroutine gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
|
||||
|
||||
! Compute the exchange GGA part of the derivative discontinuity
|
||||
|
||||
|
|
@ -45,4 +45,4 @@ subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGri
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_exchange_derivative_discontinuity
|
||||
end subroutine gga_exchange_derivative_discontinuity
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
|
||||
! Select GGA exchange functional for energy calculation
|
||||
|
||||
|
|
@ -24,15 +24,15 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
|
|||
|
||||
case (1)
|
||||
|
||||
call UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
call G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case (2)
|
||||
|
||||
call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
call B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case (3)
|
||||
|
||||
call UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
call PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -41,4 +41,4 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_exchange_energy
|
||||
end subroutine gga_exchange_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
|
||||
subroutine gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
|
||||
|
||||
! Compute GGA exchange energy for individual states
|
||||
|
||||
|
|
@ -33,4 +33,4 @@ subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weigh
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_exchange_individual_energy
|
||||
end subroutine gga_exchange_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
! Select GGA exchange functional for potential calculation
|
||||
|
||||
|
|
@ -28,15 +28,15 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
|
|||
|
||||
case (1)
|
||||
|
||||
call UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
call G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case (2)
|
||||
|
||||
call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
call B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case (3)
|
||||
|
||||
call UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
call PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -45,4 +45,4 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_gga_exchange_potential
|
||||
end subroutine gga_exchange_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hartree_energy(nBas,P,J,EH)
|
||||
subroutine hartree_energy(nBas,P,J,EH)
|
||||
|
||||
! Compute the unrestricted version of the Hartree energy
|
||||
|
||||
|
|
@ -26,4 +26,4 @@ subroutine unrestricted_hartree_energy(nBas,P,J,EH)
|
|||
+ 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,1)))
|
||||
EH(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
|
||||
|
||||
end subroutine unrestricted_hartree_energy
|
||||
end subroutine hartree_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
subroutine hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
|
||||
! Compute the hartree contribution to the individual energies
|
||||
|
||||
|
|
@ -35,7 +35,7 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
|||
EH(:,:) = 0.d0
|
||||
|
||||
do ispin=1,nspin
|
||||
call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
|
||||
call hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
|
||||
end do
|
||||
|
||||
LZH(1) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
||||
|
|
@ -52,4 +52,4 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
|||
|
||||
end do
|
||||
|
||||
end subroutine unrestricted_hartree_individual_energy
|
||||
end subroutine hartree_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hartree_potential(nBas,P,ERI,J)
|
||||
subroutine hartree_potential(nBas,P,ERI,J)
|
||||
|
||||
! Compute the unrestricted version of the Hartree potential
|
||||
|
||||
|
|
@ -30,4 +30,4 @@ subroutine unrestricted_hartree_potential(nBas,P,ERI,J)
|
|||
enddo
|
||||
|
||||
|
||||
end subroutine unrestricted_hartree_potential
|
||||
end subroutine hartree_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
subroutine hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! Compute the correlation hybrid part of the derivative discontinuity
|
||||
|
||||
|
|
@ -43,4 +43,4 @@ subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEn
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_hybrid_correlation_derivative_discontinuity
|
||||
end subroutine hybrid_correlation_derivative_discontinuity
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
subroutine hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
! Compute the unrestricted version of the correlation energy for hybrid functionals
|
||||
|
||||
|
|
@ -35,18 +35,18 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho
|
|||
|
||||
aC = 0.81d0
|
||||
|
||||
call unrestricted_lda_correlation_energy(3,nEns,wEns,nGrid,weight,rho,EcLDA)
|
||||
call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,EcGGA)
|
||||
call lda_correlation_energy(3,nEns,wEns,nGrid,weight,rho,EcLDA)
|
||||
call gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,EcGGA)
|
||||
|
||||
Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:))
|
||||
|
||||
case(3)
|
||||
|
||||
call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
call gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
case(4)
|
||||
|
||||
call unrestricted_gga_correlation_energy(2,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
call gga_correlation_energy(2,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -55,4 +55,4 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_hybrid_correlation_energy
|
||||
end subroutine hybrid_correlation_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight, &
|
||||
subroutine hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight, &
|
||||
rhow,drhow,rho,drho,LZc,Ec)
|
||||
|
||||
! Compute the hybrid correlation energy for individual states
|
||||
|
|
@ -39,4 +39,4 @@ subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_hybrid_correlation_individual_energy
|
||||
end subroutine hybrid_correlation_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
subroutine hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
! Compute the correlation potential for hybrid functionals
|
||||
|
||||
|
|
@ -42,8 +42,8 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,
|
|||
|
||||
aC = 0.81d0
|
||||
|
||||
call unrestricted_lda_correlation_potential(3,nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
|
||||
call unrestricted_gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
|
||||
call lda_correlation_potential(3,nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
|
||||
call gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
|
||||
|
||||
Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
|
||||
|
||||
|
|
@ -51,13 +51,13 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,
|
|||
|
||||
allocate(FcGGA(nBas,nBas,nspin))
|
||||
|
||||
call unrestricted_gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
call gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
case(4)
|
||||
|
||||
allocate(FcGGA(nBas,nBas,nspin))
|
||||
|
||||
call unrestricted_gga_correlation_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
call gga_correlation_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -66,4 +66,4 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_hybrid_correlation_potential
|
||||
end subroutine hybrid_correlation_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
subroutine hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
|
||||
! Compute the exchange part of the derivative discontinuity for hybrid functionals
|
||||
|
|
@ -50,4 +50,4 @@ subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,n
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_hybrid_exchange_derivative_discontinuity
|
||||
end subroutine hybrid_exchange_derivative_discontinuity
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
|
||||
subroutine hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
|
||||
rho,drho,Cx_choice,doNcentered,Ex)
|
||||
|
||||
! Compute the exchange energy for hybrid functionals
|
||||
|
|
@ -37,17 +37,17 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aC
|
|||
|
||||
case (1)
|
||||
|
||||
call unrestricted_fock_exchange_energy(nBas,P,FxHF,Ex)
|
||||
call fock_exchange_energy(nBas,P,FxHF,Ex)
|
||||
|
||||
case (2)
|
||||
|
||||
a0 = 0.20d0
|
||||
aX = 0.72d0
|
||||
|
||||
call unrestricted_lda_exchange_energy(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
|
||||
call lda_exchange_energy(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
|
||||
rho,Cx_choice,doNcentered,ExLDA)
|
||||
call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
call gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
|
||||
Ex = ExLDA &
|
||||
+ a0*(ExHF - ExLDA) &
|
||||
|
|
@ -55,15 +55,15 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aC
|
|||
|
||||
case (3)
|
||||
|
||||
call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
call gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
|
||||
Ex = 0.5d0*ExHF + 0.5d0*ExGGA
|
||||
|
||||
case (4)
|
||||
|
||||
call unrestricted_gga_exchange_energy(3,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
call gga_exchange_energy(3,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
|
||||
Ex = 0.25d0*ExHF + 0.75d0*ExGGA
|
||||
|
||||
|
|
@ -74,4 +74,4 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aC
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_hybrid_exchange_energy
|
||||
end subroutine hybrid_exchange_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow, &
|
||||
subroutine hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow, &
|
||||
P,rho,drho,LZx,Ex)
|
||||
|
||||
! Compute the hybrid exchange energy for individual states
|
||||
|
|
@ -34,7 +34,7 @@ subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,we
|
|||
|
||||
case (1)
|
||||
|
||||
call unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
|
||||
call fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -43,4 +43,4 @@ subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,we
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_hybrid_exchange_individual_energy
|
||||
end subroutine hybrid_exchange_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
|
||||
subroutine hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
|
||||
ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF)
|
||||
|
||||
! Compute the exchange potential for hybrid functionals
|
||||
|
|
@ -44,7 +44,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC
|
|||
|
||||
case(1)
|
||||
|
||||
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
call fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
Fx(:,:) = FxHF(:,:)
|
||||
|
||||
case(2)
|
||||
|
|
@ -54,10 +54,10 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC
|
|||
a0 = 0.20d0
|
||||
aX = 0.72d0
|
||||
|
||||
call unrestricted_lda_exchange_potential(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight, &
|
||||
call lda_exchange_potential(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight, &
|
||||
nBas,AO,rho,Cx_choice,doNcentered,FxLDA)
|
||||
call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||||
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
call gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||||
call fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
|
||||
Fx(:,:) = FxLDA(:,:) &
|
||||
+ a0*(FxHF(:,:) - FxLDA(:,:)) &
|
||||
|
|
@ -67,8 +67,8 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC
|
|||
|
||||
allocate(FxGGA(nBas,nBas))
|
||||
|
||||
call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||||
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
call gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||||
call fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
|
||||
Fx(:,:) = 0.5d0*FxHF(:,:) + 0.5d0*FxGGA(:,:)
|
||||
|
||||
|
|
@ -76,8 +76,8 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC
|
|||
|
||||
allocate(FxGGA(nBas,nBas))
|
||||
|
||||
call unrestricted_gga_exchange_potential(3,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||||
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
call gga_exchange_potential(3,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||||
call fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
|
||||
Fx(:,:) = 0.25d0*FxHF(:,:) + 0.75d0*FxGGA(:,:)
|
||||
|
||||
|
|
@ -88,4 +88,4 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_hybrid_exchange_potential
|
||||
end subroutine hybrid_exchange_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO, &
|
||||
subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO, &
|
||||
T,V,ERI,ENuc,eKS,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,occnum,Cx_choice,doNcentered,Ew)
|
||||
|
||||
! Compute unrestricted individual energies as well as excitation energies
|
||||
|
|
@ -118,7 +118,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||
|
||||
LZH(:) = 0d0
|
||||
EH(:,:) = 0d0
|
||||
call unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
call hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual exchange energy
|
||||
|
|
@ -126,7 +126,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||
|
||||
LZx(:) = 0d0
|
||||
Ex(:,:) = 0d0
|
||||
call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, &
|
||||
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, &
|
||||
Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -135,25 +135,25 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||
|
||||
LZc(:) = 0d0
|
||||
Ec(:,:) = 0d0
|
||||
call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
|
||||
call correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
|
||||
rhow,drhow,rho,drho,LZc,Ec)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute auxiliary energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call unrestricted_auxiliary_energy(nBas,nEns,eKS,occnum,Eaux)
|
||||
call auxiliary_energy(nBas,nEns,eKS,occnum,Eaux)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute derivative discontinuities
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do ispin=1,nspin
|
||||
call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
|
||||
call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
|
||||
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,ExDD(ispin,:))
|
||||
end do
|
||||
|
||||
call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
|
||||
call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
|
||||
|
||||
! Scaling derivative discontinuity for N-centered ensembles
|
||||
|
||||
|
|
@ -232,7 +232,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||
! Dump results
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, &
|
||||
call print_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, &
|
||||
Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
|
||||
|
||||
end subroutine unrestricted_individual_energy
|
||||
end subroutine individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
subroutine lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! Compute the correlation LDA part of the derivative discontinuity
|
||||
|
||||
|
|
@ -49,4 +49,4 @@ subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,n
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_correlation_derivative_discontinuity
|
||||
end subroutine lda_correlation_derivative_discontinuity
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
|
||||
subroutine lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
|
||||
|
||||
! Select the unrestrited version of the LDA correlation functional
|
||||
|
||||
|
|
@ -24,23 +24,23 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
|
|||
|
||||
case (1)
|
||||
|
||||
call UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
call W38_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
case (2)
|
||||
|
||||
call UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
call PW92_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
case (3)
|
||||
|
||||
call UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
call VWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
case (4)
|
||||
|
||||
call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
call VWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
case (5)
|
||||
|
||||
call UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
call C16_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -49,4 +49,4 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_correlation_energy
|
||||
end subroutine lda_correlation_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
subroutine lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
! Compute LDA correlation energy for individual states
|
||||
|
||||
|
|
@ -27,19 +27,19 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
|
|||
|
||||
case (1)
|
||||
|
||||
! call UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec)
|
||||
! call W38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
case (2)
|
||||
|
||||
! call UPW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec)
|
||||
! call PW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
case (3)
|
||||
|
||||
! call UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
! call VWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
case (4)
|
||||
|
||||
call UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
call VWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -48,4 +48,4 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_correlation_individual_energy
|
||||
end subroutine lda_correlation_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
|
||||
subroutine lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Select LDA correlation potential
|
||||
|
||||
|
|
@ -28,23 +28,23 @@ include 'parameters.h'
|
|||
|
||||
case (1)
|
||||
|
||||
call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
call W38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
case (2)
|
||||
|
||||
call UPW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
call PW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
case (3)
|
||||
|
||||
call UVWN3_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
call VWN3_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
case (4)
|
||||
|
||||
call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
call VWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
case (5)
|
||||
|
||||
call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
call C16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -53,4 +53,4 @@ include 'parameters.h'
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_correlation_potential
|
||||
end subroutine lda_correlation_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
|
||||
! Compute the exchange LDA part of the derivative discontinuity
|
||||
|
|
@ -37,7 +37,7 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,
|
|||
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
call CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
|
||||
case default
|
||||
|
|
@ -47,4 +47,4 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_exchange_derivative_discontinuity
|
||||
end subroutine lda_exchange_derivative_discontinuity
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
|
||||
subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
|
||||
|
||||
! Select LDA exchange functional
|
||||
|
||||
|
|
@ -29,11 +29,11 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,n
|
|||
|
||||
case (1)
|
||||
|
||||
call US51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
call S51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
|
||||
call CC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -43,4 +43,4 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,n
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_exchange_energy
|
||||
end subroutine lda_exchange_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
rho,Cx_choice,doNcentered,LZx,Ex)
|
||||
|
||||
! Compute LDA exchange energy for individual states
|
||||
|
|
@ -32,11 +32,11 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
|
|||
|
||||
case (1)
|
||||
|
||||
call US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
|
||||
call S51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
|
||||
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho, &
|
||||
call CC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho, &
|
||||
Cx_choice,doNcentered,LZx,Ex)
|
||||
|
||||
case default
|
||||
|
|
@ -46,4 +46,4 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_exchange_individual_energy
|
||||
end subroutine lda_exchange_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho, &
|
||||
subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho, &
|
||||
Cx_choice,doNcentered,Fx)
|
||||
|
||||
! Select LDA correlation potential
|
||||
|
|
@ -33,11 +33,11 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aC
|
|||
|
||||
case (1)
|
||||
|
||||
call US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
call S51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx)
|
||||
call CC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx)
|
||||
|
||||
case default
|
||||
|
||||
|
|
@ -46,4 +46,4 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aC
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_lda_exchange_potential
|
||||
end subroutine lda_exchange_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
subroutine mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! Compute the correlation MGGA part of the derivative discontinuity
|
||||
|
||||
|
|
@ -31,4 +31,4 @@ subroutine unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_mgga_correlation_derivative_discontinuity
|
||||
end subroutine mgga_correlation_derivative_discontinuity
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
subroutine mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
! Compute unrestricted MGGA correlation energy
|
||||
|
||||
|
|
@ -33,4 +33,4 @@ subroutine unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,d
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_mgga_correlation_energy
|
||||
end subroutine mgga_correlation_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
subroutine mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
! Compute unrestricted MGGA correlation potential
|
||||
|
||||
|
|
@ -35,4 +35,4 @@ subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nB
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_mgga_correlation_potential
|
||||
end subroutine mgga_correlation_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
|
||||
subroutine mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
|
||||
|
||||
! Compute the exchange MGGA part of the derivative discontinuity
|
||||
|
||||
|
|
@ -33,4 +33,4 @@ subroutine unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGr
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_mgga_exchange_derivative_discontinuity
|
||||
end subroutine mgga_exchange_derivative_discontinuity
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
subroutine mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
|
||||
! Select MGGA exchange functional for energy calculation
|
||||
|
||||
|
|
@ -29,4 +29,4 @@ subroutine unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_mgga_exchange_energy
|
||||
end subroutine mgga_exchange_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
|
||||
subroutine mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
|
||||
|
||||
! Compute MGGA exchange energy for individual states
|
||||
|
||||
|
|
@ -33,4 +33,4 @@ subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weig
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_mgga_exchange_individual_energy
|
||||
end subroutine mgga_exchange_individual_energy
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
subroutine mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
! Select MGGA exchange functional for potential calculation
|
||||
|
||||
|
|
@ -33,4 +33,4 @@ subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,
|
|||
|
||||
end select
|
||||
|
||||
end subroutine unrestricted_mgga_exchange_potential
|
||||
end subroutine mgga_exchange_potential
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, &
|
||||
subroutine print_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,LZH,LZx,LZc,ExDD,EcDD,E, &
|
||||
Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
|
||||
|
||||
! Print individual energies for eDFT calculation
|
||||
|
|
@ -243,4 +243,4 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
|
|||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_unrestricted_individual_energy
|
||||
end subroutine print_individual_energy
|
||||
54
src/eDFT/xc_potential_grid.f90
Normal file
54
src/eDFT/xc_potential_grid.f90
Normal file
|
|
@ -0,0 +1,54 @@
|
|||
subroutine xc_potential_grid(nBas,nGrid,AO,rho,Fx,Vxgrid)
|
||||
|
||||
|
||||
! Compute the exchange-correlation potential on the grid
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas, nGrid
|
||||
double precision,intent(in) :: rho(nGrid,nspin)
|
||||
double precision,intent(in) :: Fx(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu
|
||||
integer :: ispin,iG
|
||||
double precision :: r
|
||||
double precision :: Fxgrid(nGrid,nspin)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Vxgrid(nGrid)
|
||||
|
||||
! Compute Vx
|
||||
|
||||
Vxgrid(:) = 0d0
|
||||
Fxgrid(:,:) = 0d0
|
||||
|
||||
do iG=1,nGrid
|
||||
do ispin=1,nspin
|
||||
do mu=1,nBas
|
||||
do nu=1,nBas
|
||||
r = max(0d0,rho(iG,ispin))
|
||||
if(r > threshold) then
|
||||
Fxgrid(iG,ispin) = Fxgrid(iG,ispin) + AO(mu,iG)*AO(nu,iG)*4d0/3d0*CxLSDA*r**(1d0/3d0)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
Vxgrid(:)=Fxgrid(:,1)+Fxgrid(:,2)
|
||||
open(411, file = 'Vxgrid.dat', status = 'new')
|
||||
do iG=1,nGrid
|
||||
write(411,*) iG, Vxgrid(iG)
|
||||
end do
|
||||
close(411)
|
||||
|
||||
|
||||
end subroutine xc_potential_grid
|
||||
|
||||
Loading…
Reference in New Issue
Block a user