From aadf942f8346f20c8f34680110cabdad9c13d7df Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 24 Nov 2021 10:25:48 +0100 Subject: [PATCH] curvature corrected functional revisited --- include/parameters.h | 1 + input/dft | 10 +- input/methods | 4 +- input/options | 8 +- mol/h2.xyz | 2 +- src/MBPT/G0T0.f90 | 3 + src/MBPT/dynamic_Tmatrix_A.f90 | 14 +- src/MBPT/static_Tmatrix_TA.f90 | 4 +- src/MBPT/static_Tmatrix_TB.f90 | 2 +- src/RPA/ACFDT_Tmatrix.f90 | 71 ++++--- ..._lda_exchange_derivative_discontinuity.f90 | 81 +++++--- src/eDFT/UCC_lda_exchange_energy.f90 | 40 ++-- .../UCC_lda_exchange_individual_energy.f90 | 64 +++++-- src/eDFT/UCC_lda_exchange_potential.f90 | 39 ++-- ...VWN5_lda_correlation_individual_energy.f90 | 151 ++++++++------- src/eDFT/UVWN5_lda_correlation_potential.f90 | 17 +- src/eDFT/eDFT.f90 | 20 +- src/eDFT/eDFT_UKS.f90 | 17 +- .../print_unrestricted_individual_energy.f90 | 180 ++++++------------ src/eDFT/read_options_dft.f90 | 35 ++-- src/eDFT/unrestricted_exchange_energy.f90 | 15 +- src/eDFT/unrestricted_exchange_potential.f90 | 14 +- src/eDFT/unrestricted_individual_energy.f90 | 44 +---- src/eDFT/unrestricted_lda_exchange_energy.f90 | 9 +- .../unrestricted_lda_exchange_potential.f90 | 10 +- 25 files changed, 424 insertions(+), 431 deletions(-) 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 9419b4c..85cd470 100644 --- a/input/dft +++ b/input/dft @@ -6,18 +6,18 @@ # GGA = 2: B88,G96,PBE # MGGA = 3: # Hybrid = 4: HF,B3LYP,PBE - 4 HF + 1 S51 # correlation rung: # Hartree = 0: H # LDA = 1: PW92,VWN3,VWN5,eVWN5 # GGA = 2: LYP,PBE # MGGA = 3: # Hybrid = 4: HF,B3LYP,PBE - 4 HF + 1 VWN5 # quadrature grid SG-n 0 # Number of states in ensemble (nEns) - 4 + 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 @@ -31,11 +31,11 @@ 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) - 0.00 0.00 1.00 + 0.95 0.00 0.00 # N-centered? F # Parameters for CC weight-dependent exchange functional -0.0 0.0 0.0 +3 0.0 0.0 0.0 # choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2 2 diff --git a/input/methods b/input/methods index 1e67d49..5b87e02 100644 --- a/input/methods +++ b/input/methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - T F F F + F F T F # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) @@ -9,7 +9,7 @@ # CIS* CIS(D) CID CISD FCI F F F F F # RPA* RPAx* crRPA ppRPA - F F F T + F F F F # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW 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 dbe7cca..c8afe3c 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) @@ -46,42 +46,73 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGr ! Parameters for 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 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) - select case (Cx_choice) - case(1) - dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0))) - dCxdw2 = 0.d0 + if (doNcentered) then + + select case (Cx_choice) - case(2) - dCxdw1 = 0.d0 - dCxdw2 =(0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0))) + case(1) + dCxdw1 = 2.d0*a1*(w1-1.d0)+(2.d0+3.d0*(w1-2.d0)*w1)*b1+2.d0*(w1-1.d0)*(1.d0+2.d0*(w1-2.d0)*w1)*c1 + dCxdw2 = 0.d0 - case(3) - dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0))) & - * (1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)) + case(2) + dCxdw1 = 0.d0 + dCxdw2 = 2.d0*a2*(w2-1.d0)+(2.d0+3.d0*(w2-2.d0)*w2)*b2+2.d0*(w2-1.d0)*(1.d0+2.d0*(w2-2.d0)*w2)*c2 - dCxdw2 = (1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)) & - * (0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0))) + case(3) + dCxdw1 = (2.d0*a1*(w1-1.d0)+(2.d0+3.d0*(w1-2.d0)*w1)*b1+2.d0*(w1-1.d0)*(1.d0+2.d0*(w1-2.d0)*w1)*c1) & + * (1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)) - case default - dCxdw1 = 0d0 - dCxdw2 = 0d0 + dCxdw2 = (1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1.d0) + c1*(w1 - 1.d0)**2)) & + * (2.d0*a2*(w2-1.d0)+(2.d0+3.d0*(w2-2.d0)*w2)*b2+2.d0*(w2-1.d0)*(1.d0+2.d0*(w2-2.d0)*w2)*c2) + + case default + dCxdw1 = 0d0 + dCxdw2 = 0d0 + + end select + + else + + + select case (Cx_choice) + + case(1) + dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0))) + dCxdw2 = 0.d0 + + case(2) + dCxdw1 = 0.d0 + dCxdw2 =(0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0))) + + case(3) + dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0))) & + * (1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)) + + dCxdw2 = (1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)) & + * (0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0))) + + case default + dCxdw1 = 0d0 + dCxdw2 = 0d0 + + end select + end if - end select dCxdw1 = CxLSDA*dCxdw1 dCxdw2 = CxLSDA*dCxdw2 diff --git a/src/eDFT/UCC_lda_exchange_energy.f90 b/src/eDFT/UCC_lda_exchange_energy.f90 index 0964c15..392a5e4 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,Ex,Cx_choice) +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 @@ -9,12 +9,13 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,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) integer,intent(in) :: Cx_choice + logical,intent(in) :: doNcentered ! Local variables @@ -55,24 +56,37 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,C ! 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 - 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 - w1 = wEns(2) - Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2) + if(doNcentered) then + + w1 = wEns(2) + Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2) + + w2 = wEns(3) + Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2) - w2 = wEns(3) - Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2) + else + + + w1 = wEns(2) + Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2) + + w2 = wEns(3) + Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2) + + endif select case (Cx_choice) diff --git a/src/eDFT/UCC_lda_exchange_individual_energy.f90 b/src/eDFT/UCC_lda_exchange_individual_energy.f90 index a0a0df3..7283a9c 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 @@ -9,21 +9,22 @@ 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) double precision,intent(in) :: rho(nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered - double precision,intent(in) :: kappa(nEns) + double precision,intent(in) :: kappa ! Local variables integer :: iG double precision :: r,rI double precision :: e_p,dedr + double precision :: Exrr,ExrI,ExrrI double precision :: a1,b1,c1,w1 double precision :: a2,b2,c2,w2 @@ -40,21 +41,34 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig ! Parameters for 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 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) - Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2) + if(doNcentered) then - w2 = wEns(3) - Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2) + w1 = wEns(2) + Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2) + + w2 = wEns(3) + Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2) + + else + + + w1 = wEns(2) + Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2) + + w2 = wEns(3) + Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2) + + endif select case (Cx_choice) @@ -75,6 +89,11 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig ! Compute LDA exchange matrix in the AO basis Ex = 0d0 + Exrr = 0d0 + ExrI = 0d0 + ExrrI = 0d0 + + do iG=1,nGrid r = max(0d0,rhow(iG)) @@ -85,11 +104,12 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig e_p = Cx*r**(1d0/3d0) dedr = 1d0/3d0*Cx*r**(-2d0/3d0) - Ex = Ex - weight(iG)*dedr*r*r + Exrr = Exrr - weight(iG)*dedr*r*r if(rI > threshold) then - Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI) + ExrI = ExrI + weight(iG)*e_p*rI + ExrrI = ExrrI + weight(iG)*dedr*r*rI endif @@ -97,4 +117,16 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig enddo +! De-scaling for N-centered ensemble + + if(doNcentered) then + + Exrr = kappa*Exrr + ExrI = kappa*ExrI + + endif + + Ex = Exrr + ExrI + ExrrI + + end subroutine UCC_lda_exchange_individual_energy diff --git a/src/eDFT/UCC_lda_exchange_potential.f90 b/src/eDFT/UCC_lda_exchange_potential.f90 index ecb027f..a90951f 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) +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 @@ -9,14 +9,15 @@ 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 double precision,intent(in) :: AO(nBas,nGrid) double precision,intent(in) :: rho(nGrid) integer,intent(in) :: Cx_choice + logical,intent(in) :: doNcentered ! Local variables @@ -57,24 +58,36 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, ! 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 - 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 - w1 = wEns(2) - Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2) + if(doNcentered) then - w2 = wEns(3) - Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2) + w1 = wEns(2) + Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2) + + w2 = wEns(3) + Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2) + + else + + w1 = wEns(2) + Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2) + + w2 = wEns(3) + Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2) + + endif select case (Cx_choice) diff --git a/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 b/src/eDFT/UVWN5_lda_correlation_individual_energy.f90 index d6407ac..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 @@ -67,49 +67,46 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent raI = max(0d0,rho(iG,1)) rbI = max(0d0,rho(iG,2)) -! spin-up contribution - - r = ra - rI = raI - - if(r > threshold) then - - rs = (4d0*pi*r/3d0)**(-1d0/3d0) - x = sqrt(rs) - - x_f = x*x + b_f*x + c_f - xx0_f = x0_f*x0_f + b_f*x0_f + c_f - q_f = sqrt(4d0*c_f - b_f*b_f) - - ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) & - - b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) ) - - drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0) - dxdrs = 0.5d0/sqrt(rs) - - dxdx_f = 2d0*x + b_f - - 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 ) ) - - decdr_f = drsdr*dxdrs*decdx_f - - Ecrr(1) = Ecrr(1) - weight(iG)*decdr_f*r*r - - if(rI > threshold) then - - EcrI(1) = EcrI(1) + weight(iG)*ec_f*rI - EcrrI(1) = EcrrI(1) + weight(iG)*decdr_f*r*rI - - end if - - end if - -! up-down contribution - r = ra + rb rI = raI + rbI +! spin-up contribution + + ! if(r > threshold) then + + ! rs = (4d0*pi*r/3d0)**(-1d0/3d0) + ! x = sqrt(rs) + ! + ! x_f = x*x + b_f*x + c_f + ! xx0_f = x0_f*x0_f + b_f*x0_f + c_f + ! q_f = sqrt(4d0*c_f - b_f*b_f) + ! + ! ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) & + ! - b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) ) + ! + ! drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0) + ! dxdrs = 0.5d0/sqrt(rs) + + ! dxdx_f = 2d0*x + b_f + + ! 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 ) ) + + ! decdr_f = drsdr*dxdrs*decdx_f + + ! Ecrr(1) = Ecrr(1) - weight(iG)*decdr_f*r*r + + ! if(rI > threshold) then + + ! EcrI(1) = EcrI(1) + weight(iG)*ec_f*rI + ! EcrrI(1) = EcrrI(1) + weight(iG)*decdr_f*r*rI + + ! end if + ! + ! end if + +! up-down contribution + if(r > threshold) then rs = (4d0*pi*r/3d0)**(-1d0/3d0) @@ -142,11 +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) @@ -156,22 +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 - Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*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 if(rI > threshold) then @@ -184,41 +192,38 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent ! spin-down contribution - r = rb - rI = rbI - - if(r > threshold) then + ! if(r > threshold) then - rs = (4d0*pi*r/3d0)**(-1d0/3d0) - x = sqrt(rs) + ! rs = (4d0*pi*r/3d0)**(-1d0/3d0) + ! x = sqrt(rs) - x_f = x*x + b_f*x + c_f - xx0_f = x0_f*x0_f + b_f*x0_f + c_f - q_f = sqrt(4d0*c_f - b_f*b_f) + ! x_f = x*x + b_f*x + c_f + ! xx0_f = x0_f*x0_f + b_f*x0_f + c_f + ! q_f = sqrt(4d0*c_f - b_f*b_f) - ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) & - - b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) ) + ! ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) & + ! - b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) ) - drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0) - dxdrs = 0.5d0/sqrt(rs) + ! drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0) + ! dxdrs = 0.5d0/sqrt(rs) - dxdx_f = 2d0*x + b_f + ! dxdx_f = 2d0*x + b_f - 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 ) ) + ! 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 ) ) - decdr_f = drsdr*dxdrs*decdx_f + ! decdr_f = drsdr*dxdrs*decdx_f - Ecrr(3) = Ecrr(3) - weight(iG)*decdr_f*r*r + ! Ecrr(3) = Ecrr(3) - weight(iG)*decdr_f*r*r - if(rI > threshold) then + ! if(rI > threshold) then - EcrI(3) = EcrI(3) + weight(iG)*ec_f*rI - EcrrI(3) = EcrrI(3) + weight(iG)*decdr_f*r*rI + ! EcrI(3) = EcrI(3) + weight(iG)*ec_f*rI + ! EcrrI(3) = EcrrI(3) + weight(iG)*decdr_f*r*rI - end if + ! end if - end if + ! end if end do 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 0359a46..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 @@ -259,9 +259,9 @@ 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) + Fx(:,:,ispin),FxHF(:,:,ispin),Cx_choice,doNcentered) end do ! Compute correlation potential @@ -338,8 +338,9 @@ 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, & - Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin),Cx_choice) + 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 ! Correlation energy @@ -402,7 +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/print_unrestricted_individual_energy.f90 b/src/eDFT/print_unrestricted_individual_energy.f90 index 8bf27b7..70b076a 100644 --- a/src/eDFT/print_unrestricted_individual_energy.f90 +++ b/src/eDFT/print_unrestricted_individual_energy.f90 @@ -149,134 +149,68 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc, ! Total Energy and IP and EA !------------------------------------------------------------------------ -! write(*,'(A60)') '-------------------------------------------------' -! write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES ' -! write(*,'(A60)') '-------------------------------------------------' + write(*,'(A60)') '-------------------------------------------------' + write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES ' + write(*,'(A60)') '-------------------------------------------------' -! write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Omaux(2)+OmxcDD(2),' au' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2), ' au' -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au' -! write(*,*) -! write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3)),' au' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3), ' au' -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au' -! write(*,*) -! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)),' au' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)+Omaux(3), ' au' -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)+OmxDD(3), ' au' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)+OmcDD(3), ' au' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)+OmxcDD(3),' au' -! write(*,*) + do iEns=2,nEns + write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxcDD(iEns),' au' + write(*,*) + write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au' + write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au' + write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au' + write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au' + write(*,*) -! write(*,'(A60)') '-------------------------------------------------' -! write(*,*) + write(*,'(A60)') '-------------------------------------------------' + write(*,*) -! write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2:',(Omaux(2)+OmxcDD(2))*HaToeV,' eV' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV' -! write(*,*) -! write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3))*HaToeV,' eV' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV' -! write(*,*) -! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)))*HaToeV,' eV' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',(Omaux(2)+Omaux(3))*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV' -! write(*,*) + write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV' + write(*,*) + write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV' + write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV' + write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV' + write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV' + write(*,*) + end do -! write(*,'(A60)') '-------------------------------------------------' -! write(*,*) + write(*,'(A60)') '-------------------------------------------------' + write(*,*) -! write(*,'(A60)') '-------------------------------------------------' -! write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES ' -! write(*,'(A60)') '-------------------------------------------------' -! do iEns=1,nEns -! write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au' -! end do -! write(*,'(A60)') '-------------------------------------------------' + write(*,'(A60)') '-------------------------------------------------' + write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES ' + write(*,'(A60)') '-------------------------------------------------' + do iEns=1,nEns + write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au' + end do + write(*,'(A60)') '-------------------------------------------------' -! write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2), ' au' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2), ' au' -! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2), ' au' -! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2), ' au' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au' -! write(*,*) -! write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3), ' au' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3), ' au' -! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3), ' au' -! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3), ' au' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au' -! write(*,*) -! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Om(2)+Om(3), ' au' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)+Omx(3), ' au' -! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)+Omc(3), ' au' -! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2)+Omxc(3), ' au' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)+OmxDD(3), ' au' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)+OmcDD(3), ' au' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)+OmxcDD(3),' au' -! write(*,*) - -! write(*,'(A60)') '-------------------------------------------------' - -! write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2)*HaToeV, ' eV' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(2)*HaToeV, ' eV' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV' -! write(*,*) -! write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3)*HaToeV, ' eV' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3)*HaToeV, ' eV' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV' -! write(*,*) -! write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Om(2)+Om(3))*HaToeV, ' eV' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',(Omx(2)+Omx(3))*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',(Omc(2)+Omc(3))*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',(Omxc(2)+Omxc(3))*HaToeV, ' eV' -! write(*,*) -! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',(OmxDD(2)+OmxDD(3))*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',(OmcDD(2)+OmcDD(3))*HaToeV, ' eV' -! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxcDD(2)+OmxcDD(3))*HaToeV,' eV' -! write(*,*) -! -! write(*,'(A60)') '-------------------------------------------------' - -! write(*,*) + do iEns=2,nEns + write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns), ' au' + write(*,*) + write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au' + write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns), ' au' + write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns), ' au' + write(*,*) + write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au' + write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au' + write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iENs),' au' + write(*,*) + + write(*,'(A60)') '-------------------------------------------------' + + write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns)*HaToeV, ' eV' + write(*,*) + write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV' + write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns)*HaToeV, ' eV' + write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns)*HaToeV, ' eV' + write(*,*) + write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV' + write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV' + write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV' + write(*,*) + end do + write(*,'(A60)') '-------------------------------------------------' + write(*,*) end subroutine print_unrestricted_individual_energy 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 db06abd..9b0f348 100644 --- a/src/eDFT/unrestricted_exchange_energy.f90 +++ b/src/eDFT/unrestricted_exchange_energy.f90 @@ -1,5 +1,5 @@ -subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, & - rho,drho,Ex,Cx_choice) +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 @@ -23,6 +23,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(ncart,nGrid) integer,intent(in) :: Cx_choice + logical,intent(in) :: doNcentered ! Local variables @@ -42,8 +43,8 @@ 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,& - rho,Ex,Cx_choice) + call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,& + rho,Ex,Cx_choice,doNcentered) ! GGA functionals @@ -61,7 +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 4882932..5c674e3 100644 --- a/src/eDFT/unrestricted_exchange_potential.f90 +++ b/src/eDFT/unrestricted_exchange_potential.f90 @@ -1,5 +1,5 @@ -subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, & - ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice) +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 @@ -25,6 +25,7 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(ncart,nGrid) integer,intent(in) :: Cx_choice + logical,intent(in) :: doNcentered ! Local variables @@ -49,7 +50,8 @@ 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,Cx_choice) + call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx,& + Cx_choice,doNcentered) ! GGA functionals @@ -67,7 +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 a9656f0..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) +subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Ex,Cx_choice,doNcentered) ! Select LDA exchange functional @@ -11,12 +11,13 @@ 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) integer,intent(in) :: Cx_choice + logical,intent(in) :: doNcentered ! Output variables @@ -32,7 +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,Ex,Cx_choice) + 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 32e70d6..21833fb 100644 --- a/src/eDFT/unrestricted_lda_exchange_potential.f90 +++ b/src/eDFT/unrestricted_lda_exchange_potential.f90 @@ -1,4 +1,5 @@ -subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice) +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 @@ -12,14 +13,15 @@ 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 double precision,intent(in) :: AO(nBas,nGrid) double precision,intent(in) :: rho(nGrid) integer,intent(in) :: Cx_choice + logical,intent(in) :: doNcentered ! Output variables @@ -35,7 +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) + call UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered) case default