diff --git a/include/parameters.h b/include/parameters.h index 89c2c93..2644d6a 100644 --- a/include/parameters.h +++ b/include/parameters.h @@ -2,6 +2,7 @@ integer,parameter :: nspin = 2 integer,parameter :: nsp = 3 integer,parameter :: maxEns = 4 + integer,parameter :: maxCC = 5 integer,parameter :: maxShell = 512 integer,parameter :: maxL = 7 integer,parameter :: n1eInt = 3 diff --git a/input/dft b/input/dft index 2be05f9..85cd470 100644 --- a/input/dft +++ b/input/dft @@ -4,38 +4,38 @@ # Hartree = 0: H # LDA = 1: S51,CC-S51 # GGA = 2: B88,G96,PBE -# MGGA = 3: -# Hybrid = 4 HF,B3LYP,PBE -1 S51 +# MGGA = 3: +# Hybrid = 4: HF,B3LYP,PBE + 1 S51 # correlation rung: # Hartree = 0: H # LDA = 1: PW92,VWN3,VWN5,eVWN5 # GGA = 2: LYP,PBE # MGGA = 3: -# Hybrid = 4: HF,B3LYP,PBE -1 VWN5 +# Hybrid = 4: HF,B3LYP,PBE + 1 VWN5 # quadrature grid SG-n - 1 + 0 # Number of states in ensemble (nEns) -2 -# occupation numbers -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 2 +# occupation numbers + 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 + 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 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 + 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + + 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 + 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 -0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - -0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 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 + 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 # Ensemble weights: wEns(1),...,wEns(nEns-1) - 0.95 0.0 0.0 -# Ncentered ? -F + 0.95 0.00 0.00 +# N-centered? + F # Parameters for CC weight-dependent exchange functional --0.766201 -0.155585 0.00130104 0.0 -0.00 0.00 0.00 0.00 0.0 +3 +0.0 0.0 0.0 # choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2 -1 +2 diff --git a/input/options b/input/options index f54eee2..2592c87 100644 --- a/input/options +++ b/input/options @@ -3,16 +3,16 @@ # MP: # CC: maxSCF thresh DIIS n_diis - 64 0.0000000001 T 5 + 64 0.0000001 T 5 # spin: TDA singlet triplet spin_conserved spin_flip F T T T T # GF: maxSCF thresh DIIS n_diis lin eta renorm 256 0.00001 T 5 T 0.00367493 3 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 - 256 0.00001 T 5 T 0.00367493 F F F F F + 256 0.00001 T 5 T 0.00 F F F F F # ACFDT: AC Kx XBS - T T F + F T F # BSE: BSE dBSE dTDA evDyn - T F T F + T T T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/mol/h2.xyz b/mol/h2.xyz index a4e936a..83cc4a4 100644 --- a/mol/h2.xyz +++ b/mol/h2.xyz @@ -1,4 +1,4 @@ 2 H 0. 0. 0. -H 0. 0. 2.000000 +H 0. 0. 3.2 diff --git a/src/MBPT/G0T0.f90 b/src/MBPT/G0T0.f90 index a838c40..3054daa 100644 --- a/src/MBPT/G0T0.f90 +++ b/src/MBPT/G0T0.f90 @@ -198,6 +198,9 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing if(BSE) then +! eG0T0(1) = -0.5507952119d0 +! eG0T0(2) = +1.540259769d0 + call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, & ERI_MO,dipole_int,eHF,eG0T0,EcBSE) diff --git a/src/MBPT/dynamic_Tmatrix_A.f90 b/src/MBPT/dynamic_Tmatrix_A.f90 index 55d4c44..8472e0f 100644 --- a/src/MBPT/dynamic_Tmatrix_A.f90 +++ b/src/MBPT/dynamic_Tmatrix_A.f90 @@ -62,10 +62,10 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O end do do kl=1,nOO - chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) + chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) end do - A_dyn(ia,jb) = A_dyn(ia,jb) - 1d0*lambda*chi + A_dyn(ia,jb) = A_dyn(ia,jb) + 1d0*lambda*chi chi = 0d0 @@ -75,11 +75,11 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O end do do kl=1,nOO - eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b)) - chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) + eps = + OmBSE - Omega2(kl) - (eGT(a) + eGT(b)) + chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) end do - A_dyn(ia,jb) = A_dyn(ia,jb) + 1d0*lambda*chi + A_dyn(ia,jb) = A_dyn(ia,jb) - 1d0*lambda*chi chi = 0d0 @@ -89,11 +89,11 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O end do do kl=1,nOO - eps = + OmBSE - Omega2(kl) - (eGT(a) + eGT(b)) + eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b)) chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do - ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 1d0*lambda*chi + ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 1d0*lambda*chi end do end do diff --git a/src/MBPT/static_Tmatrix_TA.f90 b/src/MBPT/static_Tmatrix_TA.f90 index c3f2583..1c78e0d 100644 --- a/src/MBPT/static_Tmatrix_TA.f90 +++ b/src/MBPT/static_Tmatrix_TA.f90 @@ -49,11 +49,11 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r enddo do kl=1,nOO -! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) +! chi = chi + lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) enddo - TA(ia,jb) = TA(ia,jb) + 1d0*lambda*chi + TA(ia,jb) = TA(ia,jb) - 1d0*lambda*chi enddo enddo diff --git a/src/MBPT/static_Tmatrix_TB.f90 b/src/MBPT/static_Tmatrix_TB.f90 index d502c89..d1f993c 100644 --- a/src/MBPT/static_Tmatrix_TB.f90 +++ b/src/MBPT/static_Tmatrix_TB.f90 @@ -53,7 +53,7 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2 enddo - TB(ia,jb) = TB(ia,jb) + 1d0*lambda*chi + TB(ia,jb) = TB(ia,jb) - 1d0*lambda*chi enddo enddo diff --git a/src/RPA/ACFDT_Tmatrix.f90 b/src/RPA/ACFDT_Tmatrix.f90 index 3245e34..b667c15 100644 --- a/src/RPA/ACFDT_Tmatrix.f90 +++ b/src/RPA/ACFDT_Tmatrix.f90 @@ -64,11 +64,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple ! Useful quantities -! nOOs = nO*nO -! nVVs = nV*nV - - nOOs = nO*(nO+1)/2 - nVVs = nV*(nV+1)/2 + nOOs = nO*nO + nVVs = nV*nV nOOt = nO*(nO-1)/2 nVVt = nV*(nV-1)/2 @@ -121,31 +118,31 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple TA(:,:) = 0d0 TB(:,:) = 0d0 -! if(doXBS) then + if(doXBS) then -! isp_T = 1 -! iblock = 3 + isp_T = 1 + iblock = 3 -! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, & -! Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T)) + call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, & + Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T)) -! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) -! call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) -! if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) + call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) + if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) -! isp_T = 2 -! iblock = 4 + isp_T = 2 + iblock = 4 -! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, & -! Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T)) + call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, & + Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T)) -! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) -! call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) -! if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) + call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) + if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) -! end if + end if call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, & EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) @@ -191,31 +188,31 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple TA(:,:) = 0d0 TB(:,:) = 0d0 -! if(doXBS) then + if(doXBS) then -! isp_T = 1 -! iblock = 3 + isp_T = 1 + iblock = 3 -! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, & -! Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T)) + call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, & + Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T)) -! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) -! call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) -! if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) + call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) + if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) -! isp_T = 2 -! iblock = 4 + isp_T = 2 + iblock = 4 -! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, & -! Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T)) + call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, & + Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T)) -! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) -! call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) -! if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) + call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) + if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) -! end if + end if call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, & EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) diff --git a/src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 b/src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 index 069c4b1..a8b0d1a 100644 --- a/src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 @@ -1,4 +1,4 @@ -subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,Cx_choice,doNcentered,kappa,ExDD) +subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,kappa,ExDD) ! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative @@ -9,8 +9,8 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGr integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) - double precision,intent(in) :: aCC_w1(3) - double precision,intent(in) :: aCC_w2(3) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rhow(nGrid) @@ -44,22 +44,22 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGr allocate(dExdw(nEns)) -! Parameters for N -> N-1 +! Parameters for first state - a1 = aCC_w1(1) - b1 = aCC_w1(2) - c1 = aCC_w1(3) + a1 = aCC(1,1) + b1 = aCC(2,1) + c1 = aCC(3,1) +! Parameters for second state -! Parameters for N -> N+1 - - a2 = aCC_w2(1) - b2 = aCC_w2(2) - c2 = aCC_w2(3) + a2 = aCC(1,2) + b2 = aCC(2,2) + c2 = aCC(3,2) w1 = wEns(2) w2 = wEns(3) +! Defining enhancements factor for weight-dependent functionals if (doNcentered) then @@ -88,7 +88,6 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGr else - select case (Cx_choice) case(1) diff --git a/src/eDFT/UCC_lda_exchange_energy.f90 b/src/eDFT/UCC_lda_exchange_energy.f90 index 51238ff..5bc917d 100644 --- a/src/eDFT/UCC_lda_exchange_energy.f90 +++ b/src/eDFT/UCC_lda_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_choice,doNcentered,Ex) +subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex) ! Compute the unrestricted version of the curvature-corrected exchange functional @@ -9,8 +9,8 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_c integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) - double precision,intent(in) :: aCC_w1(3) - double precision,intent(in) :: aCC_w2(3) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rho(nGrid) @@ -30,44 +30,19 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_c double precision :: Ex -! Single excitation parameter +! Parameters for first state -! a1 = 0.0d0 -! b1 = 0.0d0 -! c1 = 0.0d0 + a1 = aCC(1,1) + b1 = aCC(2,1) + c1 = aCC(3,1) -! Parameters for H2 at equilibrium +! Parameters for second state -! a2 = +0.5751782560799208d0 -! b2 = -0.021108186591137282d0 -! c2 = -0.36718902716347124d0 + a2 = aCC(1,2) + b2 = aCC(2,2) + c2 = aCC(3,2) -! Parameters for stretch H2 - -! a2 = + 0.01922622507087411d0 -! b2 = - 0.01799647558018601d0 -! c2 = - 0.022945430666782573d0 - -! Parameters for He - -! a2 = 1.9125735895875828d0 -! b2 = 2.715266992840757d0 -! c2 = 2.1634223380633086d0 - -! Parameters for He N -> N-1 - - a1 = aCC_w1(1) - b1 = aCC_w1(2) - c1 = aCC_w1(3) - -! Parameters for He N -> N+1 - - a2 = aCC_w2(1) - b2 = aCC_w2(2) - c2 = aCC_w2(3) - -! Fx1 for states N and N-1 -! Fx2 for states N and N+1 +! Defining enhancements factor for weight-dependent functionals if(doNcentered) then @@ -79,7 +54,6 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_c else - w1 = wEns(2) Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2) @@ -112,9 +86,7 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_c r = max(0d0,rho(iG)) - if(r > threshold) then - Ex = Ex + weight(iG)*Cx*r**(4d0/3d0) - endif + if(r > threshold) Ex = Ex + weight(iG)*Cx*r**(4d0/3d0) enddo diff --git a/src/eDFT/UCC_lda_exchange_individual_energy.f90 b/src/eDFT/UCC_lda_exchange_individual_energy.f90 index 3671707..cd0666e 100644 --- a/src/eDFT/UCC_lda_exchange_individual_energy.f90 +++ b/src/eDFT/UCC_lda_exchange_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Cx_choice,doNcentered,kappa,Ex) +subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,kappa,Ex) ! Compute the unrestricted version of the curvature-corrected exchange functional @@ -9,8 +9,8 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) - double precision,intent(in) :: aCC_w1(3) - double precision,intent(in) :: aCC_w2(3) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rhow(nGrid) @@ -39,17 +39,19 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig double precision,external :: electron_number -! Parameters for N -> N-1 +! Parameters for first state - a1 = aCC_w1(1) - b1 = aCC_w1(2) - c1 = aCC_w1(3) + a1 = aCC(1,1) + b1 = aCC(2,1) + c1 = aCC(3,1) -! Parameters for N -> N+1 +! Parameters for second state - a2 = aCC_w2(1) - b2 = aCC_w2(2) - c2 = aCC_w2(3) + a2 = aCC(1,2) + b2 = aCC(2,2) + c2 = aCC(3,2) + +! Defining enhancements factor for weight-dependent functionals if(doNcentered) then @@ -61,7 +63,6 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig else - w1 = wEns(2) Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2) diff --git a/src/eDFT/UCC_lda_exchange_potential.f90 b/src/eDFT/UCC_lda_exchange_potential.f90 index b8b12d5..114a204 100644 --- a/src/eDFT/UCC_lda_exchange_potential.f90 +++ b/src/eDFT/UCC_lda_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered) +subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered) ! Compute the unrestricted version of the curvature-corrected exchange potential @@ -9,8 +9,8 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) - double precision,intent(in) :: aCC_w1(3) - double precision,intent(in) :: aCC_w2(3) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) integer,intent(in) :: nBas @@ -32,44 +32,19 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, double precision,intent(out) :: Fx(nBas,nBas) -! Single excitation parameter +! Parameters for first state -! a1 = 0.0d0 -! b1 = 0.0d0 -! c1 = 0.0d0 - -! Parameters for H2 at equilibrium - -! a2 = +0.5751782560799208d0 -! b2 = -0.021108186591137282d0 -! c2 = -0.36718902716347124d0 - -! Parameters for stretch H2 - -! a2 = + 0.01922622507087411d0 -! b2 = - 0.01799647558018601d0 -! c2 = - 0.022945430666782573d0 - -! Parameters for He - -! a2 = 1.9125735895875828d0 -! b2 = 2.715266992840757d0 -! c2 = 2.1634223380633086d0 - -! Parameters for He N -> N-1 - - a1 = aCC_w1(1) - b1 = aCC_w1(2) - c1 = aCC_w1(3) + a1 = aCC(1,1) + b1 = aCC(2,1) + c1 = aCC(3,1) -! Parameters for He N -> N+1 +! Parameters for second state - a2 = aCC_w2(1) - b2 = aCC_w2(2) - c2 = aCC_w2(3) + a2 = aCC(1,2) + b2 = aCC(2,2) + c2 = aCC(3,2) -! Fx1 for states N and N-1 -! Fx2 for states N and N+1 +! Defining enhancements factor for weight-dependent functionals if(doNcentered) then diff --git a/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 b/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 index 19e4c9a..f26936e 100644 --- a/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 +++ b/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 @@ -23,7 +23,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent double precision :: a_f,x0_f,xx0_f,b_f,c_f,x_f,q_f double precision :: a_a,x0_a,xx0_a,b_a,c_a,x_a,q_a double precision :: dfzdz,dxdrs,dxdx_p,dxdx_f,dxdx_a,decdx_p,decdx_f,decdx_a - double precision :: dzdr ,dfzdr ,drsdr ,decdr_p ,decdr_f ,decdr_a, decdr + double precision :: dzdra,dzdrb,dfzdra,dfzdrb,drsdr,decdr_p,decdr_f,decdr_a,decdra,decdrb,decdr double precision :: ec_z,ec_p,ec_f,ec_a double precision :: fz,d2fz @@ -139,11 +139,15 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent ec_a = a_a*( log(x**2/x_a) + 2d0*b_a/q_a*atan(q_a/(2d0*x + b_a)) & - b_a*x0_a/xx0_a*( log((x - x0_a)**2/x_a) + 2d0*(b_a + 2d0*x0_a)/q_a*atan(q_a/(2d0*x + b_a)) ) ) - ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4 + ec_z = ec_p + ec_a*fz/d2fz*(1d0 - z**4) + (ec_f - ec_p)*fz*z**4 - dzdr = (1d0 - z)/r dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0)) - dfzdr = dzdr*dfzdz + + dzdra = + (1d0 - z)/r + dfzdra = dzdra*dfzdz + + dzdrb = - (1d0 + z)/r + dfzdrb = dzdrb*dfzdz drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0) dxdrs = 0.5d0/sqrt(rs) @@ -153,24 +157,29 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent dxdx_a = 2d0*x + b_a decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p & - - b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) ) + - b_p*x0_p/xx0_p*( 2d0/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) ) 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 ) ) + - b_f*x0_f/xx0_f*( 2d0/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) ) 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 ) ) + - b_a*x0_a/xx0_a*( 2d0/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) ) decdr_p = drsdr*dxdrs*decdx_p decdr_f = drsdr*dxdrs*decdx_f decdr_a = drsdr*dxdrs*decdx_a - 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 + decdra = decdr_p + decdr_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdra/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdra*z**3 & + + (decdr_f - decdr_p)*fz*z**4 + (ec_f - ec_p)*dfzdra*z**4 + 4d0*(ec_f - ec_p)*fz*dzdra*z**3 - decdr = ec_z + decdr*r + decdrb = decdr_p + decdr_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdrb/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdrb*z**3 & + + (decdr_f - decdr_p)*fz*z**4 + (ec_f - ec_p)*dfzdrb*z**4 + 4d0*(ec_f - ec_p)*fz*dzdrb*z**3 + + decdr = 0d0 + if(ra > threshold) decdr = decdr + decdra + if(rb > threshold) decdr = decdr + decdrb - Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r + Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r if(rI > threshold) then diff --git a/src/eDFT/UVWN5_lda_correlation_potential.f90 b/src/eDFT/UVWN5_lda_correlation_potential.f90 index c40ea59..0ffb8c0 100644 --- a/src/eDFT/UVWN5_lda_correlation_potential.f90 +++ b/src/eDFT/UVWN5_lda_correlation_potential.f90 @@ -34,7 +34,7 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) ! Parameters of the functional - a_p = +0.0621814D0/2D0 + a_p = +0.0621814D0/2d0 x0_p = -0.10498d0 b_p = +3.72744d0 c_p = +12.9352d0 @@ -97,7 +97,7 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4 - dzdra = (1d0 - z)/r + dzdra = + (1d0 - z)/r dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0)) dfzdra = dzdra*dfzdz @@ -109,13 +109,13 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) dxdx_a = 2d0*x + b_a decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p & - - b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) ) + - b_p*x0_p/xx0_p*( 2d0/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) ) 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 ) ) + - b_f*x0_f/xx0_f*( 2d0/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) ) 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 ) ) + - b_a*x0_a/xx0_a*( 2d0/(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 @@ -167,13 +167,13 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) dxdx_a = 2d0*x + b_a decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p & - - b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) ) + - b_p*x0_p/xx0_p*( 2d0/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) ) 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 ) ) + - b_f*x0_f/xx0_f*( 2d0/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) ) 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 ) ) + - b_a*x0_a/xx0_a*( 2d0/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) ) decdrb_p = drsdrb*dxdrs*decdx_p decdrb_f = drsdrb*dxdrs*decdx_f @@ -181,6 +181,7 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc) decdrb = decdrb_p + decdrb_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdrb/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdrb*z**3 & + (decdrb_f - decdrb_p)*fz*z**4 + (ec_f - ec_p)*dfzdrb*z**4 + 4d0*(ec_f - ec_p)*fz*dzdrb*z**3 + Fc(mu,nu,2) = Fc(mu,nu,2) + weight(iG)*AO(mu,iG)*AO(nu,iG)*(ec_z + decdrb*r) end if diff --git a/src/eDFT/eDFT.f90 b/src/eDFT/eDFT.f90 index 4133c1d..b58fa7f 100644 --- a/src/eDFT/eDFT.f90 +++ b/src/eDFT/eDFT.f90 @@ -62,8 +62,9 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n integer :: nGrid double precision,allocatable :: root(:,:) double precision,allocatable :: weight(:) - double precision :: aCC_w1(3) - double precision :: aCC_w2(3) + + integer :: nCC + double precision,allocatable :: aCC(:,:) double precision,allocatable :: AO(:,:) double precision,allocatable :: dAO(:,:,:) @@ -99,21 +100,14 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n write(*,*) '******************************************' write(*,*) -! Libxc version - -! call xc_f90_version(vmajor, vminor, vmicro) -! write(*,'("Libxc version: ",I1,".",I1,".",I1)') vmajor, vminor, vmicro - -! call xcinfo() - !------------------------------------------------------------------------ ! DFT options !------------------------------------------------------------------------ ! Allocate ensemble weights and MO coefficients - allocate(wEns(maxEns),occnum(nBas,nspin,maxEns)) - call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, & + allocate(wEns(maxEns),aCC(maxCC,nEns-1),occnum(nBas,nspin,maxEns)) + call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,nCC,aCC, & doNcentered,occnum,Cx_choice) !------------------------------------------------------------------------ @@ -245,7 +239,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n end do call cpu_time(start_KS) - call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & + call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc) call cpu_time(end_KS) @@ -262,7 +256,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n if(method == 'eDFT-UKS') then call cpu_time(start_KS) - call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & + call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc) call cpu_time(end_KS) diff --git a/src/eDFT/eDFT_UKS.f90 b/src/eDFT/eDFT_UKS.f90 index 5326336..01f9217 100644 --- a/src/eDFT/eDFT_UKS.f90 +++ b/src/eDFT/eDFT_UKS.f90 @@ -1,4 +1,4 @@ -subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & +subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eps,c,Pw,Vxc) ! Perform unrestricted Kohn-Sham calculation for ensembles @@ -12,8 +12,8 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig integer,intent(in) :: x_DFA,c_DFA integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) - double precision,intent(in) :: aCC_w1(3) - double precision,intent(in) :: aCC_w2(3) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) integer,intent(in) :: maxSCF,max_diis,guess_type @@ -259,7 +259,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig ! Compute exchange potential do ispin=1,nspin - call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, & + call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nCC,aCC,nGrid,weight(:),nBas, & Pw(:,:,ispin),ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin), & Fx(:,:,ispin),FxHF(:,:,ispin),Cx_choice,doNcentered) end do @@ -338,7 +338,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig ! Exchange energy do ispin=1,nspin - call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, & + call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin)& ,Cx_choice,doNcentered) end do @@ -403,7 +403,7 @@ 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 !------------------------------------------------------------------------ - call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, & + call unrestricted_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,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum, & Cx_choice,doNcentered) diff --git a/src/eDFT/read_options_dft.f90 b/src/eDFT/read_options_dft.f90 index 72c7d44..86488f9 100644 --- a/src/eDFT/read_options_dft.f90 +++ b/src/eDFT/read_options_dft.f90 @@ -1,4 +1,4 @@ -subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, & +subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,nCC,aCC, & doNcentered,occnum,Cx_choice) ! Read DFT options @@ -8,16 +8,17 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns, include 'parameters.h' ! Input variables - integer,intent(in) :: nBas + integer,intent(in) :: nBas ! Local variables integer :: iBas integer :: iEns - integer :: iParam + integer :: iCC character(len=1) :: answer double precision,allocatable :: nEl(:) - character(len=12) :: x_func,c_func + character(len=12) :: x_func + character(len=12) :: c_func ! Output variables @@ -28,8 +29,8 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns, integer,intent(out) :: nEns logical,intent(out) :: doNcentered double precision,intent(out) :: wEns(maxEns) - double precision,intent(out) :: aCC_w1(3) - double precision,intent(out) :: aCC_w2(3) + integer,intent(out) :: nCC + double precision,intent(out) :: aCC(maxCC,maxEns-1) double precision,intent(out) :: occnum(nBas,nspin,maxEns) integer,intent(out) :: Cx_choice @@ -394,24 +395,26 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns, ! Read parameters for weight-dependent functional read(1,*) - read(1,*) (aCC_w1(iParam),iParam=1,3) - read(1,*) (aCC_w2(iParam),iParam=1,3) + read(1,*) nCC + do iEns=2,nEns + read(1,*) (aCC(iCC,iEns-1),iCC=1,nCC) + end do + ! Read choice of exchange coefficient read(1,*) read(1,*) Cx_choice write(*,*)'----------------------------------------------------------' - write(*,*)' parameters for w1-dependent exchange functional coefficient ' + write(*,*)' Parameters for weight-dependent exchange functional ' write(*,*)'----------------------------------------------------------' - call matout(3,1,aCC_w1) + do iEns=2,nEns + write(*,'(A6,I2,A2)') 'State ',iEns,':' + do iCC=1,nCC + write(*,'(I2,F10.6)') iCC,aCC(iCC,iEns-1) + end do + end do write(*,*) - write(*,*)'----------------------------------------------------------' - write(*,*)' parameters for w2-dependent exchange functional coefficient ' - write(*,*)'----------------------------------------------------------' - call matout(3,1,aCC_w2) - write(*,*) - ! Close file with options close(unit=1) diff --git a/src/eDFT/unrestricted_exchange_energy.f90 b/src/eDFT/unrestricted_exchange_energy.f90 index f4db383..9b0f348 100644 --- a/src/eDFT/unrestricted_exchange_energy.f90 +++ b/src/eDFT/unrestricted_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, & +subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, & rho,drho,Ex,Cx_choice,doNcentered) ! Compute the exchange energy @@ -13,8 +13,8 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a logical,intent(in) :: LDA_centered integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) - double precision,intent(in) :: aCC_w1(3) - double precision,intent(in) :: aCC_w2(3) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) integer,intent(in) :: nBas @@ -43,7 +43,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a case(1) - call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,& + call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,& rho,Ex,Cx_choice,doNcentered) ! GGA functionals @@ -62,7 +62,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a case(4) - call unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, & + call unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, & rho,drho,Ex,Cx_choice) end select diff --git a/src/eDFT/unrestricted_exchange_potential.f90 b/src/eDFT/unrestricted_exchange_potential.f90 index a52bca3..5c674e3 100644 --- a/src/eDFT/unrestricted_exchange_potential.f90 +++ b/src/eDFT/unrestricted_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, & +subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice,doNcentered) ! Compute the exchange potential @@ -13,8 +13,8 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w logical,intent(in) :: LDA_centered integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) - double precision,intent(in) :: aCC_w1(3) - double precision,intent(in) :: aCC_w2(3) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) integer,intent(in) :: nBas @@ -50,7 +50,7 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w case(1) - call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,& + call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx,& Cx_choice,doNcentered) ! GGA functionals @@ -69,7 +69,7 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w case(4) - call unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, & + call unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice) end select diff --git a/src/eDFT/unrestricted_individual_energy.f90 b/src/eDFT/unrestricted_individual_energy.f90 index 5acd636..247e94b 100644 --- a/src/eDFT/unrestricted_individual_energy.f90 +++ b/src/eDFT/unrestricted_individual_energy.f90 @@ -150,21 +150,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered end do -!------------------------------------------------------------------------ -! Checking Hartree contributions for each individual states -!------------------------------------------------------------------------ - -! print*,'Hartree contributions for each individual states' -! print*,'' -! print*,'' -! print*,'EJ(aa,1)=',EJ(1,1),'EJ(ab,1)=',EJ(2,1),'EJ(bb,1)=',EJ(3,1) -! print*,'' -! print*,'EJ(aa,2)=',EJ(1,2),'EJ(ab,2)=',EJ(2,2),'EJ(bb,2)=',EJ(3,2) -! print*,'' -! print*,'EJ(aa,3)=',EJ(1,3),'EJ(ab,3)=',EJ(2,3),'EJ(bb,3)=',EJ(3,3) -! print*,'' - - !------------------------------------------------------------------------ ! Individual exchange energy !------------------------------------------------------------------------ @@ -175,37 +160,10 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), & rho(:,ispin,iEns),drho(:,:,ispin,iEns),Cx_choice,doNcentered,kappa(iEns), & Ex(ispin,iEns)) + end do end do -!------------------------------------------------------------------------ -! Checking exchange contributions for each individual states -!------------------------------------------------------------------------ -! print*,'' -! print*,'' -! print*,'Exchange contributions for each individual states' -! print*,'' -! print*,'' -! print*,'Ex(aa,1) =' ,Ex(1,1),'Ex(bb,1) =' ,Ex(2,1) -! print*,'' -! print*,'Ex(aa,2) =' ,Ex(1,2),'Ex(bb,2) =' ,Ex(2,2) -! print*,'' -! print*,'Ex(aa,3) =' ,Ex(1,3),'Ex(bb,3) =' ,Ex(2,3) - -!------------------------------------------------------------------------ -! Checking number of alpha and beta electrons for each individual states -!------------------------------------------------------------------------ -! print*,'' -! print*,'' -! print*,'Checking number of alpha and beta electrons for each individual states' -! print*,'' -! print*,'' -! print*,'nEl(a,1) = ',electron_number(nGrid,weight,rho(:,1,1)),'nEl(b,1) = ',electron_number(nGrid,weight,rho(:,2,1)) -! print*,'' -! print*,'nEl(a,2) = ',electron_number(nGrid,weight,rho(:,1,2)),'nEl(b,2) = ',electron_number(nGrid,weight,rho(:,2,2)) -! print*,'' -! print*,'nEl(a,3) = ',electron_number(nGrid,weight,rho(:,1,3)),'nEl(b,3) = ',electron_number(nGrid,weight,rho(:,2,3)) - !------------------------------------------------------------------------ ! Individual correlation energy !------------------------------------------------------------------------ diff --git a/src/eDFT/unrestricted_lda_exchange_energy.f90 b/src/eDFT/unrestricted_lda_exchange_energy.f90 index 4eb014d..4afa730 100644 --- a/src/eDFT/unrestricted_lda_exchange_energy.f90 +++ b/src/eDFT/unrestricted_lda_exchange_energy.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice,doNcentered) +subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Ex,Cx_choice,doNcentered) ! Select LDA exchange functional @@ -11,8 +11,8 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC logical,intent(in) :: LDA_centered integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) - double precision,intent(in) :: aCC_w1(3) - double precision,intent(in) :: aCC_w2(3) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rho(nGrid) @@ -33,7 +33,7 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC case (2) - call UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_choice,doNcentered,Ex) + call UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex) case default diff --git a/src/eDFT/unrestricted_lda_exchange_potential.f90 b/src/eDFT/unrestricted_lda_exchange_potential.f90 index ee7912c..21833fb 100644 --- a/src/eDFT/unrestricted_lda_exchange_potential.f90 +++ b/src/eDFT/unrestricted_lda_exchange_potential.f90 @@ -1,4 +1,4 @@ -subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx & +subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx & ,Cx_choice,doNcentered) ! Select LDA correlation potential @@ -13,8 +13,8 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1 integer,intent(in) :: DFA integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) - double precision,intent(in) :: aCC_w1(3) - double precision,intent(in) :: aCC_w2(3) + integer,intent(in) :: nCC + double precision,intent(in) :: aCC(nCC,nEns-1) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) integer,intent(in) :: nBas @@ -37,7 +37,7 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1 case (2) - call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered) + call UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered) case default