From 2b58358681376054f5e7d89a176ca822a848bb2b Mon Sep 17 00:00:00 2001 From: Clotilde Marut Date: Thu, 16 Dec 2021 21:42:58 +0100 Subject: [PATCH 1/4] eDFT code OK --- input/dft | 18 ++++++------- ..._lda_exchange_derivative_discontinuity.f90 | 26 +++++++++++++++---- .../print_unrestricted_individual_energy.f90 | 4 +-- ...cted_exchange_derivative_discontinuity.f90 | 5 ++-- src/eDFT/unrestricted_individual_energy.f90 | 12 +-------- ..._lda_exchange_derivative_discontinuity.f90 | 5 ++-- 6 files changed, 39 insertions(+), 31 deletions(-) diff --git a/input/dft b/input/dft index 346489d..6065b05 100644 --- a/input/dft +++ b/input/dft @@ -13,31 +13,31 @@ # GGA = 2: LYP,PBE # MGGA = 3: # Hybrid = 4: HF,B3LYP,PBE -1 VWN5 +1 VWN5 # quadrature grid SG-n 1 # Number of states in ensemble (nEns) -2 +4 # 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 -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 0 0 0 0 0 0 0 0 0 0 0 0 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 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 +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 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 # Ensemble weights: wEns(1),...,wEns(nEns-1) - 0.55 0.0 0.0 + 0.3333 0.3333 0.0 # Ncentered ? T # Parameters for CC weight-dependent exchange functional 4 -0.642674 -0.07818 -0.0280307 0.00144198 -0.254939 -0.0893405 0.00765581 0. +0.502145 -0.0672146 0.00786214 -0.00202771 +-1.28842 -0.173117 0.0900511 -0.0118975 0.0 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/src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 b/src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 index 8da35b4..78d6822 100644 --- a/src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90 @@ -1,4 +1,5 @@ -subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,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 @@ -16,6 +17,7 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei double precision,intent(in) :: rhow(nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered + double precision,intent(in) :: kappa(nEns) ! Local variables @@ -150,12 +152,26 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei ExDD(:) = 0d0 - do iEns=1,nEns - do jEns=2,nEns + if (doNcentered) then - ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns) + do iEns=1,nEns + do jEns=2,nEns + ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - kappa(iEns)* wEns(jEns))*dExdw(jEns) + + end do end do - end do + + else + + do iEns=1,nEns + do jEns=2,nEns + + ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns) + + end do + end do + + endif end subroutine UCC_lda_exchange_derivative_discontinuity diff --git a/src/eDFT/print_unrestricted_individual_energy.f90 b/src/eDFT/print_unrestricted_individual_energy.f90 index f27e907..7274934 100644 --- a/src/eDFT/print_unrestricted_individual_energy.f90 +++ b/src/eDFT/print_unrestricted_individual_energy.f90 @@ -190,7 +190,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux write(*,'(A60)') '-------------------------------------------------' do iEns=2,nEns - write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns), ' au' +! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns), ' au' write(*,*) write(*,'(A44, F16.10,A3)') ' H energy contribution : ',OmH(iEns), ' au' write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au' @@ -204,7 +204,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns)*HaToeV, ' eV' +! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns)*HaToeV, ' eV' write(*,*) write(*,'(A44, F16.10,A3)') ' H energy contribution : ',OmH(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV' diff --git a/src/eDFT/unrestricted_exchange_derivative_discontinuity.f90 b/src/eDFT/unrestricted_exchange_derivative_discontinuity.f90 index c465f8b..b5e3269 100644 --- a/src/eDFT/unrestricted_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/unrestricted_exchange_derivative_discontinuity.f90 @@ -1,5 +1,5 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,& - Cx_choice,doNcentered,ExDD) + Cx_choice,doNcentered,kappa,ExDD) ! Compute the exchange part of the derivative discontinuity @@ -20,6 +20,7 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC double precision,intent(in) :: drhow(ncart,nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered + double precision,intent(in) :: kappa(nEns) ! Local variables @@ -41,7 +42,7 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC case(1) call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),& - rhow(:),Cx_choice,doNcentered,ExDD(:)) + rhow(:),Cx_choice,doNcentered,kappa,ExDD(:)) ! GGA functionals case(2) diff --git a/src/eDFT/unrestricted_individual_energy.f90 b/src/eDFT/unrestricted_individual_energy.f90 index 0227c75..3000e85 100644 --- a/src/eDFT/unrestricted_individual_energy.f90 +++ b/src/eDFT/unrestricted_individual_energy.f90 @@ -150,21 +150,11 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered do ispin=1,nspin call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, & - rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,ExDD(ispin,:)) + rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,kappa,ExDD(ispin,:)) end do call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD) -! Scaling derivative discontinuity for N-centered ensembles - - if(doNcentered) then - - do iEns=1,nEns - ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns) - EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns) - end do - - end if !------------------------------------------------------------------------ ! Total energy diff --git a/src/eDFT/unrestricted_lda_exchange_derivative_discontinuity.f90 b/src/eDFT/unrestricted_lda_exchange_derivative_discontinuity.f90 index 0617ab7..d33af22 100644 --- a/src/eDFT/unrestricted_lda_exchange_derivative_discontinuity.f90 +++ b/src/eDFT/unrestricted_lda_exchange_derivative_discontinuity.f90 @@ -1,5 +1,5 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,& - Cx_choice,doNcentered,ExDD) + Cx_choice,doNcentered,kappa,ExDD) ! Compute the exchange LDA part of the derivative discontinuity @@ -19,6 +19,7 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC, double precision,intent(in) :: rhow(nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered + double precision,intent(in) :: kappa(nEns) ! Local variables @@ -38,7 +39,7 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC, case (2) call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,& - Cx_choice,doNcentered,ExDD) + Cx_choice,doNcentered,kappa,ExDD) case default From 2c86a41d0dfc811da86b1a0d4279df11b6dd7b00 Mon Sep 17 00:00:00 2001 From: Clotilde Marut Date: Thu, 6 Jan 2022 11:18:07 +0100 Subject: [PATCH 2/4] safety commit --- input/dft | 14 +++++++------- input/methods | 4 ++-- src/eDFT/unrestricted_individual_energy.f90 | 4 +++- 3 files changed, 12 insertions(+), 10 deletions(-) diff --git a/input/dft b/input/dft index 6065b05..ed3a55d 100644 --- a/input/dft +++ b/input/dft @@ -19,25 +19,25 @@ # Number of states in ensemble (nEns) 4 # 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 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 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 -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 - 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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) - 0.3333 0.3333 0.0 + 1.0 0. 0.0 # Ncentered ? -T +F # Parameters for CC weight-dependent exchange functional 4 -0.502145 -0.0672146 0.00786214 -0.00202771 +0.60601 -0.0631565 -0.0289751 0.00244785 -1.28842 -0.173117 0.0900511 -0.0118975 0.0 0.0 0.0 0.0 # choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2 -2 +1 diff --git a/input/methods b/input/methods index 02ac24b..2e3d3d2 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) @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - F F T F F + F F F F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/src/eDFT/unrestricted_individual_energy.f90 b/src/eDFT/unrestricted_individual_energy.f90 index 3000e85..d8cd907 100644 --- a/src/eDFT/unrestricted_individual_energy.f90 +++ b/src/eDFT/unrestricted_individual_energy.f90 @@ -177,7 +177,9 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered end do end if - + + print*,"LZ shift:",sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)),"au" + ! do iEns=1,nEns ! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) & ! + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) & From 2325131fb06618f8d1813f2d9e70005c27484c4a Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Mon, 7 Feb 2022 10:46:43 +0100 Subject: [PATCH 3/4] UG0T0 --- input/methods | 6 +- input/options | 2 +- src/GT/UG0T0.f90 | 301 ++++++++++++++++++ ...nrestricted_excitation_density_Tmatrix.f90 | 222 +++++++++++++ ...tricted_renormalization_factor_Tmatrix.f90 | 81 +++++ .../unrestricted_self_energy_Tmatrix_diag.f90 | 147 +++++++++ src/QuAcK/QuAcK.f90 | 6 +- 7 files changed, 760 insertions(+), 5 deletions(-) create mode 100644 src/GT/UG0T0.f90 create mode 100644 src/GT/unrestricted_excitation_density_Tmatrix.f90 create mode 100644 src/GT/unrestricted_renormalization_factor_Tmatrix.f90 create mode 100644 src/GT/unrestricted_self_energy_Tmatrix_diag.f90 diff --git a/input/methods b/input/methods index 9b32026..2021856 100644 --- a/input/methods +++ b/input/methods @@ -1,9 +1,9 @@ # RHF UHF KS MOM - T F F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD pCCD DCD CCSD CCSD(T) - F F F T F + F F F F F # drCCD rCCD crCCD lCCD F F F F # CIS* CIS(D) CID CISD FCI @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* ufG0W0 ufGW - T F F F F + F F F F F # G0T0 evGT qsGT T F F # MCMP2 diff --git a/input/options b/input/options index 2dc2665..be4db7e 100644 --- a/input/options +++ b/input/options @@ -15,6 +15,6 @@ # ACFDT: AC Kx XBS F T T # BSE: BSE dBSE dTDA evDyn - T F T F + F F T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/src/GT/UG0T0.f90 b/src/GT/UG0T0.f90 new file mode 100644 index 0000000..0c5f7a5 --- /dev/null +++ b/src/GT/UG0T0.f90 @@ -0,0 +1,301 @@ +subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & + spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV, & + nR,nS,ENuc,EUHF,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, & + dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0) + +! Perform one-shot calculation with a T-matrix self-energy (G0T0) + + implicit none + include 'parameters.h' + +! Input variables + + logical,intent(in) :: doACFDT + logical,intent(in) :: exchange_kernel + logical,intent(in) :: doXBS + logical,intent(in) :: BSE + logical,intent(in) :: TDA_T + logical,intent(in) :: TDA + logical,intent(in) :: dBSE + logical,intent(in) :: dTDA + logical,intent(in) :: evDyn + logical,intent(in) :: spin_conserved + logical,intent(in) :: spin_flip + logical,intent(in) :: linearize + double precision,intent(in) :: eta + logical,intent(in) :: regularize + + integer,intent(in) :: nBas + integer,intent(in) :: nC(nspin) + integer,intent(in) :: nO(nspin) + integer,intent(in) :: nV(nspin) + integer,intent(in) :: nR(nspin) + integer,intent(in) :: nS(nspin) + double precision,intent(in) :: ENuc + double precision,intent(in) :: EUHF + double precision,intent(in) :: Vxc(nBas,nspin) + double precision,intent(in) :: eHF(nBas,nspin) + double precision,intent(in) :: cHF(nBas,nBas,nspin) + double precision,intent(in) :: PHF(nBas,nBas,nspin) + double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) + double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart) + double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart) + +! Local variables + + integer :: ispin,is + integer :: iblock + integer :: nH_sc,nH_sf,nHaa,nHab,nHbb + integer :: nP_sc,nP_sf,nPaa,nPab,nPbb + double precision :: EcRPA(nspin),Ecaa,Ecbb + double precision :: EcBSE(nspin) + double precision :: EcAC(nspin) + double precision :: EcGM + double precision,allocatable :: Omega1ab(:),Omega1aa(:),Omega1bb(:) + double precision,allocatable :: X1ab(:,:),X1aa(:,:),X1bb(:,:) + double precision,allocatable :: Y1ab(:,:),Y1aa(:,:),Y1bb(:,:) + double precision,allocatable :: rho1ab(:,:,:),rho1aa(:,:,:),rho1bb(:,:,:) + double precision,allocatable :: Omega2ab(:),Omega2aa(:),Omega2bb(:) + double precision,allocatable :: X2ab(:,:),X2aa(:,:),X2bb(:,:) + double precision,allocatable :: Y2ab(:,:),Y2aa(:,:),Y2bb(:,:) + double precision,allocatable :: rho2ab(:,:,:),rho2aa(:,:,:),rho2bb(:,:,:) + double precision,allocatable :: SigX(:,:) + double precision,allocatable :: SigT(:,:) + double precision,allocatable :: Z(:,:) + +! Output variables + + double precision,intent(out) :: eG0T0(nBas,nspin) + +! Hello world + + write(*,*) + write(*,*)'************************************************' + write(*,*)'| One-shot G0T0 calculation |' + write(*,*)'| *** Unrestricted version *** |' + write(*,*)'************************************************' + write(*,*) + +! Dimensions of the pp-URPA linear reponse matrices + + nPaa = nV(1)*(nV(1)-1)/2 + nPbb = nV(2)*(nV(2)-1)/2 + + nHaa = nO(1)*(nO(1)-1)/2; + nHbb = nO(2)*(nO(2)-1)/2; + + nPab = nV(1)*nV(2) + nHab = nO(1)*nO(2) + + nP_sc = nPab + nH_sc = nHab + + nP_sf = nPaa + nPbb + nH_sf = nHaa + nHbb + + +! Memory allocation + + allocate(Omega1ab(nPab),X1ab(nPab,nPab),Y1ab(nHab,nPab), & + Omega2ab(nHab),X2ab(nPab,nHab),Y2ab(nHab,nHab), & + rho1ab(nBas,nBas,nPab),rho2ab(nBas,nBas,nHab), & + Omega1aa(nPaa),X1aa(nPaa,nPaa),Y1aa(nHaa,nPaa), & + Omega2aa(nHaa),X2aa(nPaa,nHaa),Y2aa(nHaa,nHaa), & + rho1aa(nBas,nBas,nPaa),rho2aa(nBas,nBas,nHaa), & + Omega1bb(nPbb),X1bb(nPbb,nPbb),Y1bb(nHbb,nPbb), & + rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb), & + SigX(nBas,nspin),SigT(nBas,nspin),Z(nBas,nspin)) + +!---------------------------------------------- +! alpha-beta block +!---------------------------------------------- + + ispin = 1 + iblock = 1 +! iblock = 1 + +! Compute linear response + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eHF,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & + Omega2ab,X2ab,Y2ab,EcRPA(ispin)) + +! EcRPA(ispin) = 1d0*EcRPA(ispin) + + call print_excitation('pp-RPA (N+2)',iblock,nPab,Omega1ab(:)) + call print_excitation('pp-RPA (N-2)',iblock,nHab,Omega2ab(:)) + +!---------------------------------------------- +! alpha-alpha block +!---------------------------------------------- + + ispin = 2 + iblock = 2 + +! Compute linear response + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sf,nHaa,nHab,nHbb,nH_sc,1d0,eHF,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & + Omega2aa,X2aa,Y2aa,EcRPA(ispin)) + + +! EcRPA(ispin) = 2d0*EcRPA(ispin) +! EcRPA(ispin) = 3d0*EcRPA(ispin) + + call print_excitation('pp-RPA (N+2)',iblock,nPaa,Omega1aa(:)) + call print_excitation('pp-RPA (N-2)',iblock,nHaa,Omega2aa(:)) + +!---------------------------------------------- +! beta-beta block +!---------------------------------------------- + + ispin = 2 + iblock = 3 + +! Compute linear response + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sc,nHaa,nHab,nHbb,nH_sf,1d0,eHF,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & + Omega2bb,X2bb,Y2bb,EcRPA(ispin)) + + +! EcRPA(ispin) = 2d0*EcRPA(ispin) +! EcRPA(ispin) = 3d0*EcRPA(ispin) + + call print_excitation('pp-RPA (N+2)',iblock,nPbb,Omega1bb(:)) + call print_excitation('pp-RPA (N-2)',iblock,nHbb,Omega2bb(:)) + +!---------------------------------------------- +! Compute T-matrix version of the self-energy +!---------------------------------------------- + + EcGM = 0d0 + SigT(:,:) = 0d0 + Z(:,:) = 0d0 + +!alpha-beta block + ispin = 1 + iblock = 1 + + call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, & + ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, & + rho1ab,X2ab,Y2ab,rho2ab) + + call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHab,nPab,eHF, & + Omega1ab,rho1ab,Omega2ab,rho2ab,EcGM,SigT) + + call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHab,nPab,eHF, & + Omega1ab,rho1ab,Omega2ab,rho2ab,Z) +!alpha-alpha block + ispin = 2 + iblock = 2 + + call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, & + ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, & + rho1aa,X2aa,Y2aa,rho2aa) + + call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHaa,nPaa,eHF, & + Omega1aa,rho1aa,Omega2aa,rho2aa,EcGM,SigT) + + call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nPaa,eHF, & + Omega1aa,rho1aa,Omega2aa,rho2aa,Z) +!beta-beta block + ispin = 2 + iblock = 3 + + call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, & + ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, & + rho1bb,X2bb,Y2bb,rho2bb) + + call unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nHbb,nPbb,eHF, & + Omega1bb,rho1bb,Omega2bb,rho2bb,EcGM,SigT) + + call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHbb,nPbb,eHF, & + Omega1bb,rho1bb,Omega2bb,rho2bb,Z) + + + Z(:,:) = 1d0/(1d0 - Z(:,:)) + +!---------------------------------------------- +! Compute the exchange part of the self-energy +!---------------------------------------------- + + do is=1,nspin + call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is)) + end do + +!---------------------------------------------- +! Solve the quasi-particle equation +!---------------------------------------------- + + if(linearize) then + +! eG0T0(:) = eHF(:) + Z(:)*SigT(:) + eG0T0(:,:) = eHF(:,:) + Z(:,:)*(SigX(:,:) + SigT(:,:) - Vxc(:,:)) + +! call matout(nBas,1,SigX) +! call matout(nBas,1,Vxc) + + else + + eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:) + + end if + +!---------------------------------------------- +! Dump results +!---------------------------------------------- + +! Compute the ppRPA correlation energy + +!alpha-beta block + + ispin = 1 + iblock = 1 + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & + Omega2ab,X2ab,Y2ab,EcRPA(ispin)) + +!alpha-alpha block + + ispin = 2 + iblock = 2 + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & + Omega2aa,X2aa,Y2aa,EcRPA(ispin)) + + Ecaa = EcRPA(2) + +!beta-beta block + + iblock = 3 + + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,eG0T0,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & + Omega2bb,X2bb,Y2bb,EcRPA(ispin)) + + Ecbb = EcRPA(2) + EcRPA(2) = Ecaa + Ecbb + EcRPA(1) = EcRPA(1) - EcRPA(2) + EcRPA(2) = 3d0*EcRPA(2) + +! call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcGM,EcRPA) + +! Free memory + + deallocate(Omega1ab,X1ab,Y1ab,Omega2ab,X2ab,Y2ab,rho1ab,rho2ab, & + Omega1aa,X1aa,Y1aa,Omega2aa,X2aa,Y2aa,rho1aa,rho2aa, & + Omega1bb,X1bb,Y1bb,Omega2bb,X2bb,Y2bb,rho1bb,rho2bb) + +end subroutine UG0T0 diff --git a/src/GT/unrestricted_excitation_density_Tmatrix.f90 b/src/GT/unrestricted_excitation_density_Tmatrix.f90 new file mode 100644 index 0000000..178b17d --- /dev/null +++ b/src/GT/unrestricted_excitation_density_Tmatrix.f90 @@ -0,0 +1,222 @@ +subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP,ERI_aaaa,ERI_aabb,ERI_bbbb,X1,Y1,rho1,X2,Y2,rho2) + +! Compute excitation densities for T-matrix self-energy + + implicit none + include 'parameters.h' + +! Input variables + + integer,intent(in) :: ispin + integer,intent(in) :: nBas + integer,intent(in) :: nC(nspin) + integer,intent(in) :: nO(nspin) + integer,intent(in) :: nV(nspin) + integer,intent(in) :: nR(nspin) + double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) + integer,intent(in) :: nH + integer,intent(in) :: nP + double precision,intent(in) :: X1(nP,nP) + double precision,intent(in) :: Y1(nH,nP) + double precision,intent(in) :: X2(nP,nH) + double precision,intent(in) :: Y2(nH,nH) + +! Local variables + + integer :: i,j,k,l + integer :: a,b,c,d + integer :: p,q + integer :: ab,cd,ij,kl + double precision,external :: Kronecker_delta + +! Output variables + + double precision,intent(out) :: rho1(nBas,nBas,nP) + double precision,intent(out) :: rho2(nBas,nBas,nH) + +! Initialization + + rho1(:,:,:) = 0d0 + rho2(:,:,:) = 0d0 + +!---------------------------------------------- +! alpha-beta block +!---------------------------------------------- + + if(ispin == 1) then + + do p=nC(1)+1,nBas-nR(1) + do q=nC(2)+1,nBas-nR(2) + do ab=1,nP + cd = 0 + do c=nO(1)+1,nBas-nR(1) + do d=nO(2),nBas-nR(1) + cd = cd + 1 + + rho1(p,q,ab) = rho1(p,q,ab) & + + (1d0*ERI_aabb(p,q,c,d) + 0d0*ERI_aabb(p,q,d,c))*X1(cd,ab) + + end do + end do + + kl = 0 + do k=nC(1)+1,nO(1) + do l=nC(1)+1,nO(1) + kl = kl + 1 + + rho1(p,q,ab) = rho1(p,q,ab) & + + (1d0*ERI_aabb(p,q,k,l) + 0d0*ERI_aabb(p,q,l,k))*Y1(kl,ab) + + end do + end do + end do + + + ij = 0 + do i=nC(1)+1,nO(1) + do j=nC(2)+1,nO(2) + ij = ij + 1 + + cd = 0 + do c=nO(1)+1,nBas-nR(1) + do d=nO(2)+1,nBas-nR(2) + cd = cd + 1 + rho2(p,q,ij) = rho2(p,q,ij) & + + (1d0*ERI_aabb(p,q,c,d) + 0d0*ERI_aabb(p,q,d,c))*X2(cd,ij) + + end do + end do + + kl = 0 + do k=nC(1)+1,nO(1) + do l=nC(1)+1,nO(1) + kl = kl + 1 + rho2(p,q,ij) = rho2(p,q,ij) & + + (1d0*ERI_aabb(p,q,k,l) + 0d0*ERI_aabb(p,q,l,k))*Y2(kl,ij) + + end do + end do + + end do + end do + + end do + end do + + end if + +!---------------------------------------------- +! alpha-alpha block +!---------------------------------------------- + + if(ispin == 2) then + + do p=nC(1)+1,nBas-nR(1) + do q=nC(1)+1,nBas-nR(1) + + do ab=1,nP + + cd = 0 + do c=nO(1)+1,nBas-nR(1) + do d=c+1,nBas-nR(1) + cd = cd + 1 + rho1(p,q,ab) = rho1(p,q,ab) & + + (ERI_aaaa(p,q,c,d) - ERI_aaaa(p,q,d,c))*X1(cd,ab) + end do + end do + + kl = 0 + do k=nC(1)+1,nO(1) + do l=k+1,nO(1) + kl = kl + 1 + rho1(p,q,ab) = rho1(p,q,ab) & + + (ERI_aaaa(p,q,k,l) - ERI_aaaa(p,q,l,k))*Y1(kl,ab) + end do + end do + + end do + + do ij=1,nH + + cd = 0 + do c=nO(1)+1,nBas-nR(1) + do d=c+1,nBas-nR(1) + cd = cd + 1 + rho2(p,q,ij) = rho2(p,q,ij) & + + (ERI_aaaa(p,q,c,d) - ERI_aaaa(p,q,d,c))*X2(cd,ij) + end do + end do + + kl = 0 + do k=nC(1)+1,nO(1) + do l=k+1,nO(1) + kl = kl + 1 + rho2(p,q,ij) = rho2(p,q,ij) & + + (ERI_aaaa(p,q,k,l) - ERI_aaaa(p,q,l,k))*Y2(kl,ij) + end do + end do + + end do + + end do + end do + + end if + +!---------------------------------------------- +! beta-beta block +!---------------------------------------------- + + if(ispin == 3) then + + do p=nC(2)+1,nBas-nR(2) + do q=nC(2)+1,nBas-nR(2) + + do ab=1,nP + + cd = 0 + do c=nO(2)+1,nBas-nR(2) + do d=c+1,nBas-nR(2) + cd = cd + 1 + rho1(p,q,ab) = rho1(p,q,ab) + (ERI_bbbb(p,q,c,d)-ERI_bbbb(p,q,d,c))*X1(cd,ab) + end do + end do + + kl = 0 + do k=nC(2)+1,nO(2) + do l=k+1,nO(2) + kl = kl + 1 + rho1(p,q,ab) = rho1(p,q,ab) + (ERI_bbbb(p,q,k,l)-ERI_bbbb(p,q,l,k))*Y1(kl,ab) + end do + end do + + end do + + do ij=1,nH + + cd = 0 + do c=nO(2)+1,nBas-nR(2) + do d=c+1,nBas-nR(2) + cd = cd + 1 + rho2(p,q,ij) = rho2(p,q,ij) + (ERI_bbbb(p,q,c,d)-ERI_bbbb(p,q,d,c))*X2(cd,ij) + end do + end do + + kl = 0 + do k=nC(2)+1,nO(2) + do l=k+1,nO(2) + kl = kl + 1 + rho2(p,q,ij) = rho2(p,q,ij) + (ERI_bbbb(p,q,k,l)-ERI_bbbb(p,q,l,k))*Y2(kl,ij) + end do + end do + + end do + + end do + end do + + end if + +end subroutine unrestricted_excitation_density_Tmatrix diff --git a/src/GT/unrestricted_renormalization_factor_Tmatrix.f90 b/src/GT/unrestricted_renormalization_factor_Tmatrix.f90 new file mode 100644 index 0000000..94635f7 --- /dev/null +++ b/src/GT/unrestricted_renormalization_factor_Tmatrix.f90 @@ -0,0 +1,81 @@ +subroutine unrestricted_renormalization_factor_Tmatrix(ispin,eta,nBas,nC,nO,nV,nR,nH,nP,e,Omega1,rho1,Omega2,rho2,Z) + +! Compute renormalization factor of the T-matrix self-energy + + implicit none + include 'parameters.h' + +! Input variables + + double precision,intent(in) :: eta + integer,intent(in) :: nBas,nC(nspin),nO(nspin),nV(nspin),nR(nspin) + integer,intent(in) :: nH,ispin + integer,intent(in) :: nP + double precision,intent(in) :: e(nBas,nspin) + double precision,intent(in) :: Omega1(nP) + double precision,intent(in) :: rho1(nBas,nBas,nP,nspin) + double precision,intent(in) :: Omega2(nH) + double precision,intent(in) :: rho2(nBas,nBas,nH,nspin) + +! Local variables + + integer :: i,a,p,cd,kl + double precision :: eps + +! Output variables + + double precision,intent(out) :: Z(nBas,nspin) + +! Occupied part of the T-matrix self-energy + + if(ispin==1) then + + do p=nC(1)+1,nBas-nR(1) + do i=nC(1)+1,nO(1) + do cd=1,nP + eps = e(p,1) + e(i,1) - Omega1(cd) + Z(p,1) = Z(p,1) - rho1(p,i,cd,1)**2*(eps/(eps**2 + eta**2))**2 + enddo + enddo + enddo + +! Virtual part of the T-matrix self-energy + + do p=nC(1)+1,nBas-nR(1) + do a=nO(1)+1,nBas-nR(1) + do kl=1,nH + eps = e(p,1) + e(a,1) - Omega2(kl) + Z(p,1) = Z(p,1) - rho2(p,a,kl,1)**2*(eps/(eps**2 + eta**2))**2 + enddo + enddo + enddo + + end if + +! Occupied part of the T-matrix self-energy + + if(ispin==2) then + + do p=nC(2)+1,nBas-nR(2) + do i=nC(2)+1,nO(2) + do cd=1,nP + eps = e(p,2) + e(i,2) - Omega1(cd) + Z(p,2) = Z(p,2) - rho1(p,i,cd,2)**2*(eps/(eps**2 + eta**2))**2 + enddo + enddo + enddo + +! Virtual part of the T-matrix self-energy + + do p=nC(2)+1,nBas-nR(2) + do a=nO(2)+1,nBas-nR(2) + do kl=1,nH + eps = e(p,2) + e(a,2) - Omega2(kl) + Z(p,2) = Z(p,2) - rho2(p,a,kl,2)**2*(eps/(eps**2 + eta**2))**2 + enddo + enddo + enddo + + end if + +end subroutine unrestricted_renormalization_factor_Tmatrix diff --git a/src/GT/unrestricted_self_energy_Tmatrix_diag.f90 b/src/GT/unrestricted_self_energy_Tmatrix_diag.f90 new file mode 100644 index 0000000..b5311ce --- /dev/null +++ b/src/GT/unrestricted_self_energy_Tmatrix_diag.f90 @@ -0,0 +1,147 @@ +subroutine unrestricted_self_energy_Tmatrix_diag(ispin,eta,nBas,nC,nO,nV,nR,nH,nP,e,Omega1,rho1,Omega2,rho2,EcGM,SigT) + +! Compute diagonal of the correlation part of the T-matrix self-energy + + implicit none + include 'parameters.h' + +! Input variables + + double precision,intent(in) :: eta + integer,intent(in) :: nBas + integer,intent(in) :: nC(nspin) + integer,intent(in) :: nO(nspin) + integer,intent(in) :: nV(nspin) + integer,intent(in) :: nR(nspin) + integer,intent(in) :: nH,ispin + integer,intent(in) :: nP + double precision,intent(in) :: e(nBas,nspin) + double precision,intent(in) :: Omega1(nP) + double precision,intent(in) :: rho1(nBas,nBas,nP,nspin) + double precision,intent(in) :: Omega2(nH) + double precision,intent(in) :: rho2(nBas,nBas,nH,nspin) + +! Local variables + + integer :: i,j,a,b,p,cd,kl + double precision :: eps + +! Output variables + + double precision,intent(inout) :: EcGM(nspin) + double precision,intent(inout) :: SigT(nBas,nspin) + +!---------------------------------------------- +! Occupied part of the T-matrix self-energy +!---------------------------------------------- + + if(ispin==1) then + + do p=nC(1)+1,nBas-nR(1) + do i=nC(1)+1,nO(1) + do cd=1,nP + eps = e(p,1) + e(i,1) - Omega1(cd) + SigT(p,1) = SigT(p,1) + rho1(p,i,cd,1)**2*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + +!beta part + + if(ispin==2) then + + do p=nC(2)+1,nBas-nR(2) + do i=nC(2)+1,nO(2) + do cd=1,nP + eps = e(p,2) + e(i,2) - Omega1(cd) + SigT(p,2) = SigT(p,2) + rho1(p,i,cd,2)**2*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + +!---------------------------------------------- +! Virtual part of the T-matrix self-energy +!---------------------------------------------- + + !alpha part + + if(ispin==1) then + + do p=nC(1)+1,nBas-nR(1) + do a=nO(1)+1,nBas-nR(1) + do kl=1,nH + eps = e(p,1) + e(a,1) - Omega2(kl) + SigT(p,1) = SigT(p,1) + rho2(p,a,kl,1)**2*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + + !alpha part + + if(ispin==2) then + + do p=nC(2)+1,nBas-nR(2) + do a=nO(2)+1,nBas-nR(2) + do kl=1,nH + eps = e(p,2) + e(a,2) - Omega2(kl) + SigT(p,2) = SigT(p,2) + rho2(p,a,kl,2)**2*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + +!---------------------------------------------- +! Galitskii-Migdal correlation energy +!---------------------------------------------- + if(ispin==1) then + + do i=nC(1)+1,nO(1) + do j=nC(1)+1,nO(1) + do cd=1,nP + eps = e(i,1) + e(j,1) - Omega1(cd) + EcGM(1) = EcGM(1) + rho1(i,j,cd,1)*rho1(i,j,cd,1)*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + do a=nO(1)+1,nBas-nR(1) + do b=nO(1)+1,nBas-nR(1) + do kl=1,nH + eps = e(a,1) + e(b,1) - Omega2(kl) + EcGM(1) = EcGM(1) - rho2(a,b,kl,1)*rho2(a,b,kl,1)*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + + if(ispin==2) then + + do i=nC(2)+1,nO(2) + do j=nC(2)+1,nO(2) + do cd=1,nP + eps = e(i,2) + e(j,2) - Omega1(cd) + EcGM(2) = EcGM(2) + rho1(i,j,cd,2)*rho1(i,j,cd,2)*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + do a=nO(2)+1,nBas-nR(2) + do b=nO(2)+1,nBas-nR(2) + do kl=1,nH + eps = e(a,2) + e(b,2) - Omega2(kl) + EcGM(2) = EcGM(2) - rho2(a,b,kl,2)*rho2(a,b,kl,2)*eps/(eps**2 + eta**2) + enddo + enddo + enddo + + end if + +end subroutine unrestricted_self_energy_Tmatrix_diag diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 40d1415..903fcbf 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -1155,7 +1155,11 @@ program QuAcK if(unrestricted) then - print*,'!!! G0T0 NYI at the unrestricted level !!!' + !print*,'!!! G0T0 NYI at the unrestricted level !!!' + call UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & + spin_conserved,spin_flip,linGT,eta_GT,regGT,nBas,nC,nO,nV, & + nR,nS,ENuc,EUHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & + dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0) else From 8c7b8213fca950535cd45a21b38fa0c2fc5236b0 Mon Sep 17 00:00:00 2001 From: Clotilde Marut Date: Mon, 7 Feb 2022 10:47:15 +0100 Subject: [PATCH 4/4] add CC-B88 --- src/eDFT/CC_B88_gga_exchange_energy.f90 | 100 +++++++++++++++++ src/eDFT/CC_B88_gga_exchange_potential.f90 | 125 +++++++++++++++++++++ 2 files changed, 225 insertions(+) create mode 100644 src/eDFT/CC_B88_gga_exchange_energy.f90 create mode 100644 src/eDFT/CC_B88_gga_exchange_potential.f90 diff --git a/src/eDFT/CC_B88_gga_exchange_energy.f90 b/src/eDFT/CC_B88_gga_exchange_energy.f90 new file mode 100644 index 0000000..e655909 --- /dev/null +++ b/src/eDFT/CC_B88_gga_exchange_energy.f90 @@ -0,0 +1,100 @@ +subroutine CC_B88_gga_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,& + rho,drho,Cx_choice,Ex) + +! Compute the unrestricted version of the curvature-corrected exchange functional + + implicit none + include 'parameters.h' + +! Input variables + + integer,intent(in) :: nEns + double precision,intent(in) :: wEns(nEns) + 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) + double precision,intent(in) :: drho(3,nGrid) + integer,intent(in) :: Cx_choice + +! Local variables + + integer :: iG + double precision :: b + double precision :: r,g,x + + double precision :: a1,b1,c1,d1,w1 + double precision :: a2,b2,c2,d2,w2 + double precision :: Fx1,Fx2,Cx + +! Output variables + + double precision :: Ex + +! Coefficients for B88 GGA exchange functional + + b = 0.0042d0 + +! Defining enhancements factor for weight-dependent functionals + +! Parameters for first state + + a1 = aCC(1,1) + b1 = aCC(2,1) + c1 = aCC(3,1) + d1 = aCC(4,1) + +! Parameters for second state + + a2 = aCC(1,2) + b2 = aCC(2,2) + c2 = aCC(3,2) + d2 = aCC(4,2) + + + w1 = wEns(2) + Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4 + + w2 = wEns(3) + Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4 + + + select case (Cx_choice) + + case(1) + Cx = Fx1 + + case(2) + Cx = Fx2 + + case(3) + Cx = Fx2*Fx1 + + case default + Cx = 1.d0 + + end select + + +! Compute GIC-GGA exchange energy + + Ex = 0d0 + + do iG=1,nGrid + + r = max(0d0,rho(iG)) + + if(r > threshold) then + g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2 + x = sqrt(g)/r**(4d0/3d0) + + Ex = Ex + weight(iG)*r**(4d0/3d0)*(CxLSDA - b*x**2/(1d0 + 6d0*b*x*asinh(x))) + + end if + + end do + + Ex = Cx*Ex + +end subroutine CC_B88_gga_exchange_energy diff --git a/src/eDFT/CC_B88_gga_exchange_potential.f90 b/src/eDFT/CC_B88_gga_exchange_potential.f90 new file mode 100644 index 0000000..01f4d8d --- /dev/null +++ b/src/eDFT/CC_B88_gga_exchange_potential.f90 @@ -0,0 +1,125 @@ +subroutine CC_B88_gga_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,& + AO,dAO,rho,drho,Cx_choice,doNcentered,Fx) + +! Compute the unrestricted version of the curvature-corrected exchange potential + + implicit none + include 'parameters.h' + +! Input variables + + integer,intent(in) :: nEns + double precision,intent(in) :: wEns(nEns) + 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) :: dAO(3,nBas,nGrid) + double precision,intent(in) :: rho(nGrid) + double precision,intent(in) :: drho(3,nGrid) + integer,intent(in) :: Cx_choice + logical,intent(in) :: doNcentered + +! Local variables + + integer :: mu,nu,iG + double precision :: b + double precision :: vAO,gAO + double precision :: r,g,x,dxdr,dxdg,f + double precision :: a1,b1,c1,d1,w1 + double precision :: a2,b2,c2,d2,w2 + double precision :: Fx1,Fx2,Cx + +! Output variables + + double precision,intent(out) :: Fx(nBas,nBas) + +! Coefficients for B88 GGA exchange functional + + b = 0.0042d0 + +! Defining enhancements factor for weight-dependent functionals + +! Parameters for first state + + a1 = aCC(1,1) + b1 = aCC(2,1) + c1 = aCC(3,1) + d1 = aCC(4,1) + +! Parameters for second state + + a2 = aCC(1,2) + b2 = aCC(2,2) + c2 = aCC(3,2) + d2 = aCC(4,2) + + w1 = wEns(2) + Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4 + + w2 = wEns(3) + Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4 + + select case (Cx_choice) + + case(1) + Cx = Fx1 + + case(2) + Cx = Fx2 + + case(3) + Cx = Fx2*Fx1 + + case default + Cx = 1.d0 + + end select + + +! Compute GGA exchange matrix in the AO basis + + Fx(:,:) = 0d0 + + do mu=1,nBas + do nu=1,nBas + do iG=1,nGrid + + r = max(0d0,rho(iG)) + + if(r > threshold) then + + vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) + + g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2 + x = sqrt(g)/r**(4d0/3d0) + dxdr = - 4d0*sqrt(g)/(3d0*r**(7d0/3d0))/x + dxdg = + 1d0/(2d0*sqrt(g)*r**(4d0/3d0))/x + + f = b*x**2/(1d0 + 6d0*b*x*asinh(x)) + + Fx(mu,nu) = Fx(mu,nu) + vAO*( & + 4d0/3d0*r**(1d0/3d0)*(CxLSDA - f) & + - 2d0*r**(4d0/3d0)*dxdr*f & + + r**(4d0/3d0)*dxdr*(6d0*b*x*asinh(x) + 6d0*b*x**2/sqrt(1d0+x**2))*f/(1d0 + 6d0*b*x*asinh(x)) ) + + gAO = drho(1,iG)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) & + + drho(2,iG)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) & + + drho(3,iG)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG)) + gAO = weight(iG)*gAO + + Fx(mu,nu) = Fx(mu,nu) + 2d0*gAO*r**(4d0/3d0)*dxdg*( & + - 2d0*f + (6d0*b*x*asinh(x) + 6d0*b*x**2/sqrt(1d0+x**2))*f/(1d0 + 6d0*b*x*asinh(x)) ) + + end if + + end do + end do + end do + + Fx(:,:) = Cx*Fx(:,:) + +end subroutine CC_B88_gga_exchange_potential +