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regularized GW

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This commit is contained in:
Pierre-Francois Loos 2021-12-17 11:41:40 +01:00
parent d24b729fc3
commit 203ce9541c
94 changed files with 679 additions and 336 deletions
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2
input/methods
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@ -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 T F F F
# G0T0 evGT qsGT
F F F
# MCMP2

14
input/options
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@ -1,15 +1,17 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.00001 T 5 1 1 T F
1024 0.00001 T 5 1 1 T F
# MP:
# CC: maxSCF thresh DIIS n_diis
64 0.00001 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 0.0 F F F F F
F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
256 0.00001 T 5 T 0.0 F F F F F T
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS
F F F
# BSE: BSE dBSE dTDA evDyn

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0. 0. 0.
H 0. 0. 0.5
H 0. 0. 0.7

4
src/GF/G0F2.f90
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@ -1,4 +1,5 @@
subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform a one-shot second-order Green function calculation
@ -16,6 +17,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO
logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas
integer,intent(in) :: nO
integer,intent(in) :: nC

3
src/GF/UG0F2.f90
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@ -1,4 +1,4 @@
subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF)
! Perform unrestricted G0W0 calculation
@ -18,6 +18,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
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)

4
src/GF/evGF2.f90
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@ -1,5 +1,5 @@
subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform eigenvalue self-consistent second-order Green function calculation
@ -20,6 +20,8 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas
integer,intent(in) :: nO
integer,intent(in) :: nC

3
src/GF/evUGF2.f90
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@ -1,5 +1,5 @@
subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,eHF)
! Perform self-consistent eigenvalue-only GW calculation
@ -22,6 +22,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)

3
src/GF/qsGF2.f90
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@ -1,5 +1,5 @@
subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GF2 calculation
@ -20,6 +20,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)

3
src/GF/qsUGF2.f90
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@ -1,4 +1,4 @@
subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, &
subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,regularize, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
@ -20,6 +20,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)

0
src/MBPT/Bethe_Salpeter_Tmatrix.f90 → src/GT/Bethe_Salpeter_Tmatrix.f90
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0
src/MBPT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90 → src/GT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90
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3
src/MBPT/G0T0.f90 → src/GT/G0T0.f90
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@ -1,5 +1,5 @@
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
@ -21,6 +21,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas
integer,intent(in) :: nC

0
src/MBPT/dynamic_Tmatrix_A.f90 → src/GT/dynamic_Tmatrix_A.f90
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3
src/MBPT/evGT.f90 → src/GT/evGT.f90
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@ -1,5 +1,5 @@
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas, &
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nBas, &
nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
@ -24,6 +24,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas
integer,intent(in) :: nC

0
src/MBPT/excitation_density_Tmatrix.f90 → src/GT/excitation_density_Tmatrix.f90
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0
src/MBPT/print_G0T0.f90 → src/GT/print_G0T0.f90
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0
src/MBPT/print_evGT.f90 → src/GT/print_evGT.f90
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0
src/MBPT/print_qsGT.f90 → src/GT/print_qsGT.f90
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3
src/MBPT/qsGT.f90 → src/GT/qsGT.f90
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@ -1,5 +1,5 @@
subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GT calculation
@ -24,6 +24,7 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)

0
src/MBPT/renormalization_factor_Tmatrix.f90 → src/GT/renormalization_factor_Tmatrix.f90
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0
src/MBPT/self_energy_Tmatrix.f90 → src/GT/self_energy_Tmatrix.f90
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0
src/MBPT/self_energy_Tmatrix_diag.f90 → src/GT/self_energy_Tmatrix_diag.f90
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2
src/MBPT/static_Tmatrix_TA.f90 → src/GT/static_Tmatrix_TA.f90
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@ -50,7 +50,7 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
do kl=1,nOO
! 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)
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

2
src/MBPT/static_Tmatrix_TB.f90 → src/GT/static_Tmatrix_TB.f90
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@ -50,7 +50,7 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
do kl=1,nOO
! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
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

0
src/MBPT/Bethe_Salpeter.f90 → src/GW/Bethe_Salpeter.f90
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0
src/MBPT/Bethe_Salpeter_AB_matrix_dynamic.f90 → src/GW/Bethe_Salpeter_AB_matrix_dynamic.f90
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0
src/MBPT/Bethe_Salpeter_A_matrix.f90 → src/GW/Bethe_Salpeter_A_matrix.f90
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0
src/MBPT/Bethe_Salpeter_A_matrix_dynamic.f90 → src/GW/Bethe_Salpeter_A_matrix_dynamic.f90
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0
src/MBPT/Bethe_Salpeter_B_matrix.f90 → src/GW/Bethe_Salpeter_B_matrix.f90
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0
src/MBPT/Bethe_Salpeter_ZAB_matrix_dynamic.f90 → src/GW/Bethe_Salpeter_ZAB_matrix_dynamic.f90
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0
src/MBPT/Bethe_Salpeter_ZA_matrix_dynamic.f90 → src/GW/Bethe_Salpeter_ZA_matrix_dynamic.f90
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0
src/MBPT/Bethe_Salpeter_dynamic_perturbation.f90 → src/GW/Bethe_Salpeter_dynamic_perturbation.f90
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0
src/MBPT/Bethe_Salpeter_dynamic_perturbation_iterative.f90 → src/GW/Bethe_Salpeter_dynamic_perturbation_iterative.f90
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18
src/MBPT/G0W0.f90 → src/GW/G0W0.f90
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@ -1,5 +1,5 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,linearize,eta, &
dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
! Perform G0W0 calculation
@ -24,6 +24,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas
integer,intent(in) :: nC
@ -124,13 +125,18 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
!------------------------!
call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
!--------------------------------!
! Compute renormalization factor !
!--------------------------------!
if(regularize) then
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
else
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
end if
!-----------------------------------!
! Solve the quasi-particle equation !

0
src/MBPT/G0W0_SOSEX.f90 → src/GW/G0W0_SOSEX.f90
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0
src/MBPT/QP_graph.f90 → src/GW/QP_graph.f90
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0
src/MBPT/QP_roots.f90 → src/GW/QP_roots.f90
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0
src/MBPT/Sangalli_dynamic_perturbation.f90 → src/GW/Sangalli_dynamic_perturbation.f90
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0
src/MBPT/SigmaC.f90 → src/GW/SigmaC.f90
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3
src/MBPT/UG0W0.f90 → src/GW/UG0W0.f90
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@ -1,5 +1,5 @@
subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eGW)
! Perform unrestricted G0W0 calculation
@ -24,6 +24,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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)

0
src/MBPT/USigmaC.f90 → src/GW/USigmaC.f90
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0
src/MBPT/dSigmaC.f90 → src/GW/dSigmaC.f90
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0
src/MBPT/dUSigmaC.f90 → src/GW/dUSigmaC.f90
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46
src/MBPT/evGW.f90 → src/GW/evGW.f90
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@ -1,5 +1,5 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation
@ -29,6 +29,8 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
@ -151,7 +153,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,OmRPA, &
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
endif
end if
! Compute spectral weights
@ -161,17 +163,33 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(G0W) then
! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
if(regularize) then
call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
else
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
end if
else
! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
if(regularize) then
endif
call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
else
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
end if
end if
! Solve the quasi-particle equation
@ -198,9 +216,9 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
else
n_diis = 0
endif
end if
endif
end if
! Save quasiparticles energy for next cycle
@ -210,7 +228,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
nSCF = nSCF + 1
enddo
end do
!------------------------------------------------------------------------
! End main loop
!------------------------------------------------------------------------
@ -231,7 +249,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
stop
endif
end if
! Deallocate memory
@ -288,6 +306,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
end if
endif
end if
end subroutine evGW

3
src/MBPT/evUGW.f90 → src/GW/evUGW.f90
View File

@ -1,5 +1,5 @@
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation
@ -29,6 +29,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)

0
src/MBPT/exchange_matrix_MO_basis.f90 → src/GW/exchange_matrix_MO_basis.f90
View File

0
src/MBPT/excitation_density.f90 → src/GW/excitation_density.f90
View File

0
src/MBPT/excitation_density_SOSEX.f90 → src/GW/excitation_density_SOSEX.f90
View File

0
src/MBPT/plot_GW.f90 → src/GW/plot_GW.f90
View File

0
src/MBPT/print_G0W0.f90 → src/GW/print_G0W0.f90
View File

0
src/MBPT/print_SOSEX.f90 → src/GW/print_SOSEX.f90
View File

0
src/MBPT/print_UG0W0.f90 → src/GW/print_UG0W0.f90
View File

0
src/MBPT/print_evGW.f90 → src/GW/print_evGW.f90
View File

0
src/MBPT/print_evUGW.f90 → src/GW/print_evUGW.f90
View File

0
src/MBPT/print_qsGW.f90 → src/GW/print_qsGW.f90
View File

0
src/MBPT/print_qsUGW.f90 → src/GW/print_qsUGW.f90
View File

31
src/MBPT/qsGW.f90 → src/GW/qsGW.f90
View File

@ -1,5 +1,5 @@
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GW calculation
@ -27,6 +27,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)
@ -192,15 +193,31 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(G0W) then
! call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
if(regularize) then
call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
else
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
end if
else
! call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
if(regularize) then
call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
else
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
endif
endif

0
src/MBPT/qsGW_PT.f90 → src/GW/qsGW_PT.f90
View File

3
src/MBPT/qsUGW.f90 → src/GW/qsUGW.f90
View File

@ -1,5 +1,5 @@
subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, &
dipole_int_bb,PHF,cHF,eHF)
@ -28,6 +28,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)

87
src/GW/regularized_renormalization_factor.f90 Normal file
View File

@ -0,0 +1,87 @@
subroutine regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
! Compute the regularized version of the GW renormalization factor
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: COHSEX
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,a,p,jb
double precision :: eps
double precision :: kappa
double precision :: fk,dfk
! Output variables
double precision,intent(out) :: Z(nBas)
! Initialize
Z(:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
! static COHSEX approximation
if(COHSEX) then
Z(:) = 1d0
return
else
! Occupied part of the correlation self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
do jb=1,nS
eps = e(p) - e(i) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p) = Z(p) - 2d0*rho(p,i,jb)**2*dfk
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
do jb=1,nS
eps = e(p) - e(a) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p) = Z(p) - 2d0*rho(p,a,jb)**2*(eps/(eps**2 + eta**2))**2
end do
end do
end do
end if
! Compute renormalization factor from derivative of SigC
Z(:) = 1d0/(1d0 - Z(:))
end subroutine regularized_renormalization_factor

7
src/MBPT/regularized_self_energy_correlation.f90 → src/GW/regularized_self_energy_correlation.f90
View File

@ -9,7 +9,12 @@ subroutine regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,
logical,intent(in) :: COHSEX
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)

7
src/MBPT/regularized_self_energy_correlation_diag.f90 → src/GW/regularized_self_energy_correlation_diag.f90
View File

@ -23,7 +23,6 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
integer :: i,a,p,q,jb
double precision :: eps
double precision,external :: SigC_dcgw
double precision :: kappa
double precision :: fk
@ -37,9 +36,9 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
SigC(:) = 0d0
!---------------------------------------------!
! Parameters for regularized MP2 calculations !
!---------------------------------------------!
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0

33
src/MBPT/renormalization_factor.f90 → src/GW/renormalization_factor.f90
View File

@ -9,14 +9,19 @@ subroutine renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
logical,intent(in) :: COHSEX
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,j,a,b,x,jb
integer :: p,i,a,jb
double precision :: eps
! Output variables
@ -38,30 +43,22 @@ subroutine renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
! Occupied part of the correlation self-energy
do x=nC+1,nBas-nR
do p=nC+1,nBas-nR
do i=nC+1,nO
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(i) + Omega(jb)
Z(x) = Z(x) - 2d0*rho(x,i,jb)**2*(eps/(eps**2 + eta**2))**2
end do
do jb=1,nS
eps = e(p) - e(i) + Omega(jb)
Z(p) = Z(p) - 2d0*rho(p,i,jb)**2*(eps/(eps**2 + eta**2))**2
end do
end do
end do
! Virtual part of the correlation self-energy
do x=nC+1,nBas-nR
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(a) - Omega(jb)
Z(x) = Z(x) - 2d0*rho(x,a,jb)**2*(eps/(eps**2 + eta**2))**2
end do
do jb=1,nS
eps = e(p) - e(a) - Omega(jb)
Z(p) = Z(p) - 2d0*rho(p,a,jb)**2*(eps/(eps**2 + eta**2))**2
end do
end do
end do

0
src/MBPT/renormalization_factor_SOSEX.f90 → src/GW/renormalization_factor_SOSEX.f90
View File

7
src/MBPT/self_energy_correlation.f90 → src/GW/self_energy_correlation.f90
View File

@ -9,7 +9,12 @@ subroutine self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Ec
logical,intent(in) :: COHSEX
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)

0
src/MBPT/self_energy_correlation_SOSEX_diag.f90 → src/GW/self_energy_correlation_SOSEX_diag.f90
View File

1
src/MBPT/self_energy_correlation_diag.f90 → src/GW/self_energy_correlation_diag.f90
View File

@ -23,7 +23,6 @@ subroutine self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,r
integer :: i,a,p,q,jb
double precision :: eps
double precision,external :: SigC_dcgw
! Output variables

0
src/MBPT/self_energy_exchange.f90 → src/GW/self_energy_exchange.f90
View File

0
src/MBPT/self_energy_exchange_diag.f90 → src/GW/self_energy_exchange_diag.f90
View File

0
src/MBPT/static_screening_WA.f90 → src/GW/static_screening_WA.f90
View File

0
src/MBPT/static_screening_WB.f90 → src/GW/static_screening_WB.f90
View File

3
src/MBPT/ufBSE.f90 → src/GW/ufBSE.f90
View File

@ -1,4 +1,4 @@
subroutine ufBSE(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
! Unfold BSE@GW equations
@ -7,7 +7,6 @@ subroutine ufBSE(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO

3
src/MBPT/ufG0W0.f90 → src/GW/ufG0W0.f90
View File

@ -1,4 +1,4 @@
subroutine ufG0W0(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Unfold G0W0 equations
@ -7,7 +7,6 @@ subroutine ufG0W0(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO

3
src/MBPT/ufGW.f90 → src/GW/ufGW.f90
View File

@ -1,4 +1,4 @@
subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Unfold GW equations
@ -7,7 +7,6 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO

0
src/MBPT/unrestricted_Bethe_Salpeter.f90 → src/GW/unrestricted_Bethe_Salpeter.f90
View File

0
src/MBPT/unrestricted_Bethe_Salpeter_A_matrix.f90 → src/GW/unrestricted_Bethe_Salpeter_A_matrix.f90
View File

0
src/MBPT/unrestricted_Bethe_Salpeter_A_matrix_dynamic.f90 → src/GW/unrestricted_Bethe_Salpeter_A_matrix_dynamic.f90
View File

0
src/MBPT/unrestricted_Bethe_Salpeter_B_matrix.f90 → src/GW/unrestricted_Bethe_Salpeter_B_matrix.f90
View File

0
src/MBPT/unrestricted_Bethe_Salpeter_ZA_matrix_dynamic.f90 → src/GW/unrestricted_Bethe_Salpeter_ZA_matrix_dynamic.f90
View File

0
src/MBPT/unrestricted_Bethe_Salpeter_dynamic_perturbation.f90 → src/GW/unrestricted_Bethe_Salpeter_dynamic_perturbation.f90
View File

0
src/MBPT/unrestricted_QP_graph.f90 → src/GW/unrestricted_QP_graph.f90
View File

0
src/MBPT/unrestricted_excitation_density.f90 → src/GW/unrestricted_excitation_density.f90
View File

111
src/GW/unrestricted_regularized_renormalization_factor.f90 Normal file
View File

@ -0,0 +1,111 @@
subroutine unrestricted_regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,Z)
! Compute the renormalization factor in the unrestricted formalism
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) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,jb
double precision :: eps
double precision :: kappa
double precision :: fk,dfk
! Output variables
double precision,intent(out) :: Z(nBas,nspin)
! Initialize
Z(:,:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the renormalization factor
do p=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do jb=1,nSt
eps = e(p,1) - e(i,1) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p,1) = Z(p,1) + rho(p,i,jb,1)**2*dfk
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(p,1) - e(a,1) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p,1) = Z(p,1) + rho(p,a,jb,1)**2*dfk
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do jb=1,nSt
eps = e(p,2) - e(i,2) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p,2) = Z(p,2) + rho(p,i,jb,2)**2*dfk
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(p,2) - e(a,2) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p,2) = Z(p,2) + rho(p,a,jb,2)**2*dfk
end do
end do
end do
! Final rescaling
Z(:,:) = 1d0/(1d0 + Z(:,:))
end subroutine unrestricted_regularized_renormalization_factor

133
src/GW/unrestricted_regularized_self_energy_correlation.f90 Normal file
View File

@ -0,0 +1,133 @@
subroutine unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
! Compute diagonal of the correlation part of the 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) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,q,jb
double precision :: eps
double precision :: kappa
double precision :: fk
! Output variables
double precision,intent(out) :: SigC(nBas,nBas,nspin)
double precision :: EcGM(nspin)
! Initialize
SigC(:,:,:) = 0d0
EcGM(:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do jb=1,nSt
eps = e(p,1) - e(i,1) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,q,1) = SigC(p,q,1) + rho(p,i,jb,1)*rho(q,i,jb,1)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(p,1) - e(a,1) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,q,1) = SigC(p,q,1) + rho(p,a,jb,1)*rho(q,a,jb,1)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! GM correlation energy
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(a,1) - e(i,1) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
EcGM(1) = EcGM(1) - rho(a,i,jb,1)**2*eps/(eps**2 + eta**2)
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do jb=1,nSt
eps = e(p,2) - e(i,2) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,q,2) = SigC(p,q,2) + rho(p,i,jb,2)*rho(q,i,jb,2)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(p,2) - e(a,2) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,q,2) = SigC(p,q,2) + rho(p,a,jb,2)*rho(q,a,jb,2)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! GM correlation energy
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(a,2) - e(i,2) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
EcGM(2) = EcGM(2) - rho(a,i,jb,2)**2*eps/(eps**2 + eta**2)
end do
end do
end do
end subroutine unrestricted_self_energy_correlation

126
src/GW/unrestricted_regularized_self_energy_correlation_diag.f90 Normal file
View File

@ -0,0 +1,126 @@
subroutine unrestricted_regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
! Compute diagonal of the correlation part of the 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) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,q,jb
double precision :: eps
double precision :: kappa
double precision :: fk
! Output variables
double precision,intent(out) :: SigC(nBas,nspin)
double precision :: EcGM(nspin)
! Initialize
SigC(:,:) = 0d0
EcGM(:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do jb=1,nSt
eps = e(p,1) - e(i,1) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,1) = SigC(p,1) + rho(p,i,jb,1)**2*fk
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(p,1) - e(a,1) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,1) = SigC(p,1) + rho(p,a,jb,1)**2*fk
end do
end do
end do
! GM correlation energy
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(a,1) - e(i,1) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
EcGM(1) = EcGM(1) - rho(a,i,jb,1)**2*fk
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do jb=1,nSt
eps = e(p,2) - e(i,2) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,2) = SigC(p,2) + rho(p,i,jb,2)**2*fk
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(p,2) - e(a,2) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,2) = SigC(p,2) + rho(p,a,jb,2)**2*fk
end do
end do
end do
! GM correlation energy
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(a,2) - e(i,2) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
EcGM(2) = EcGM(2) - rho(a,i,jb,2)**2*fk
end do
end do
end do
end subroutine unrestricted_regularized_self_energy_correlation_diag

2
src/MBPT/unrestricted_renormalization_factor.f90 → src/GW/unrestricted_renormalization_factor.f90
View File

@ -20,7 +20,7 @@ subroutine unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,
! Local variables
integer :: i,j,a,b,p,q,jb
integer :: i,a,p,jb
double precision :: eps
! Output variables

2
src/MBPT/unrestricted_self_energy_correlation.f90 → src/GW/unrestricted_self_energy_correlation.f90
View File

@ -20,7 +20,7 @@ subroutine unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega
! Local variables
integer :: i,j,a,b,p,q,jb
integer :: i,a,p,q,jb
double precision :: eps
! Output variables

2
src/MBPT/unrestricted_self_energy_correlation_diag.f90 → src/GW/unrestricted_self_energy_correlation_diag.f90
View File

@ -20,7 +20,7 @@ subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,
! Local variables
integer :: i,j,a,b,p,q,jb
integer :: i,a,p,q,jb
double precision :: eps
! Output variables

10
src/MBPT/Makefile
View File

@ -1,10 +0,0 @@
default:
ninja
make -C ..
clean:
ninja -t clean
debug:
ninja -t clean
make -C .. debug

78
src/MBPT/Sangalli_A_matrix_dynamic.f90.x
View File

@ -1,78 +0,0 @@
subroutine Sangalli_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,A_dyn)
! Compute the dynamic part of the Bethe-Salpeter equation matrices
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eta
double precision,intent(in) :: lambda
double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: OmRPA(nS)
double precision,intent(in) :: OmBSE
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: maxS
double precision :: chi
double precision :: eps
integer :: i,j,a,b,ia,jb,kc
! Output variables
double precision,intent(out) :: A_dyn(nS,nS)
! Initialization
A_dyn(:,:) = 0d0
! Number of poles taken into account
maxS = nS
! Build dynamic A matrix
do
(ERI(i,k,j,c)*KroneckerDelta(a,b) + ERI(k,a,c,b)*KroneckerDelta(i,j))*(X)
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
chi = 0d0
do kc=1,maxS
chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
enddo
A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
chi = 0d0
do kc=1,maxS
do ld=1,maxS
eps = OmBSE - (OmRPA(kc) + OmRPA(ld))
chi = chi + cRPA(ia,kc,ld)*cRPA(jb,kc,ld)*eps/(eps**2 + (2d0*eta)**2)
enddo
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
enddo
enddo
enddo
enddo
end subroutine Sangalli_A_matrix_dynamic

65
src/MBPT/excitation_density_RI.f90
View File

@ -1,65 +0,0 @@
subroutine excitation_density_RI(nBas,nC,nO,nR,nS,c,G,XpY,rho)
! Compute excitation densities in the RI approximation
implicit none
! Input variables
integer,intent(in) :: nBas,nC,nO,nR,nS
double precision,intent(in) :: c(nBas,nBas),G(nBas,nBas,nBas,nBas),XpY(nS,nS)
! Local variables
double precision,allocatable :: scr(:,:,:)
integer :: mu,nu,la,si,ia,jb,x,y,j,b
! Output variables
double precision,intent(out) :: rho(nBas,nBas,nS)
! Memory allocation
allocate(scr(nBas,nBas,nS))
rho(:,:,:) = 0d0
do nu=1,nBas
do si=1,nBas
do ia=1,nS
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
rho(nu,si,ia) = rho(nu,si,ia) + c(nu,j)*XpY(ia,jb)*c(si,b)
enddo
enddo
enddo
enddo
enddo
scr(:,:,:) = 0d0
do mu=1,nBas
do la=1,nBas
do ia=1,nS
do nu=1,nBas
do si=1,nBas
scr(mu,la,ia) = scr(mu,la,ia) + G(mu,nu,la,si)*rho(nu,si,ia)
enddo
enddo
enddo
enddo
enddo
rho(:,:,:) = 0d0
do ia=1,nS
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
do mu=1,nBas
do la=1,nBas
rho(x,y,ia) = rho(x,y,ia) + c(mu,x)*scr(mu,la,ia)*c(la,y)
enddo
enddo
enddo
enddo
enddo
end subroutine excitation_density_RI

65
src/MBPT/excitation_density_SOSEX_RI.f90
View File

@ -1,65 +0,0 @@
subroutine excitation_density_SOSEX_RI(nBas,nC,nO,nR,nS,c,G,XpY,rho)
! Compute excitation densities
implicit none
! Input variables
integer,intent(in) :: nBas,nC,nO,nR,nS
double precision,intent(in) :: c(nBas,nBas),G(nBas,nBas,nBas,nBas),XpY(nS,nS)
! Local variables
double precision,allocatable :: scr(:,:,:)
integer :: mu,nu,la,si,ia,jb,x,y,j,b
! Output variables
double precision,intent(out) :: rho(nBas,nBas,nS)
! Memory allocation
allocate(scr(nBas,nBas,nS))
rho(:,:,:) = 0d0
do nu=1,nBas
do si=1,nBas
do ia=1,nS
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
rho(nu,si,ia) = rho(nu,si,ia) + c(nu,j)*XpY(ia,jb)*c(si,b)
enddo
enddo
enddo
enddo
enddo
scr(:,:,:) = 0d0
do mu=1,nBas
do la=1,nBas
do ia=1,nS
do nu=1,nBas
do si=1,nBas
scr(mu,la,ia) = scr(mu,la,ia) + G(mu,nu,la,si)*rho(nu,si,ia)
enddo
enddo
enddo
enddo
enddo
rho(:,:,:) = 0d0
do ia=1,nS
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
do mu=1,nBas
do la=1,nBas
rho(x,y,ia) = rho(x,y,ia) + c(mu,x)*scr(mu,la,ia)*c(la,y)
enddo
enddo
enddo
enddo
enddo
end subroutine excitation_density_SOSEX_RI

66
src/QuAcK/QuAcK.f90
View File

@ -124,14 +124,19 @@ program QuAcK
integer :: maxSCF_GF,n_diis_GF,renormGF
double precision :: thresh_GF
logical :: DIIS_GF,linGF
logical :: DIIS_GF,linGF,regGF
double precision :: eta_GF
integer :: maxSCF_GW,n_diis_GW
double precision :: thresh_GW
logical :: DIIS_GW,COHSEX,SOSEX,TDA_W,G0W,GW0,linGW
logical :: DIIS_GW,COHSEX,SOSEX,TDA_W,G0W,GW0,linGW,regGW
double precision :: eta_GW
integer :: maxSCF_GT,n_diis_GT
double precision :: thresh_GT
logical :: DIIS_GT,TDA_T,linGT,regGT
double precision :: eta_GT
logical :: BSE,dBSE,dTDA,evDyn
integer :: nMC,nEq,nWalk,nPrint,iSeed
@ -176,9 +181,10 @@ program QuAcK
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
COHSEX,SOSEX,TDA_W,G0W,GW0, &
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
@ -868,13 +874,14 @@ program QuAcK
if(unrestricted) then
call UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF)
call UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_aa,dipole_int_bb,eHF)
else
call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF, &
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF,eta_GF,regGF, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
end if
@ -897,13 +904,13 @@ program QuAcK
if(unrestricted) then
call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,eHF)
else
call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
singlet,triplet,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
ERI_MO,dipole_int_MO,eHF)
end if
@ -926,13 +933,13 @@ program QuAcK
if(unrestricted) then
call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GF, &
call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GF,regGF, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
else
call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,nNuc,ZNuc,rNuc,ENuc, &
call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,regGF,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
end if
@ -989,7 +996,7 @@ program QuAcK
if(unrestricted) then
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
else
@ -997,10 +1004,10 @@ program QuAcK
if(SOSEX) then
call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
else
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
end if
end if
@ -1023,14 +1030,14 @@ program QuAcK
if(unrestricted) then
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, &
EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
PHF,cHF,eHF,Vxc,eG0W0)
else
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
end if
call cpu_time(end_evGW)
@ -1052,14 +1059,14 @@ program QuAcK
if(unrestricted) then
call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, &
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
else
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
end if
@ -1079,7 +1086,7 @@ program QuAcK
if(doufG0W0) then
call cpu_time(start_ufGW)
call ufG0W0(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call cpu_time(end_ufGW)
t_ufGW = end_ufGW - start_ufGW
@ -1095,14 +1102,14 @@ program QuAcK
if(doufGW) then
call cpu_time(start_ufGW)
call ufGW(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call cpu_time(end_ufGW)
t_ufGW = end_ufGW - start_ufGW
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_ufGW,' seconds'
write(*,*)
! call ufBSE(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
! call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
end if
@ -1115,8 +1122,8 @@ program QuAcK
if(doG0T0) then
call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
PHF,cHF,eHF,Vxc,eG0T0)
call cpu_time(end_G0T0)
@ -1133,8 +1140,8 @@ program QuAcK
if(doevGT) then
call cpu_time(start_evGT)
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
call evGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
PHF,cHF,eHF,Vxc,eG0T0)
call cpu_time(end_evGT)
@ -1153,9 +1160,10 @@ program QuAcK
call cpu_time(start_qsGT)
call qsGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
call qsGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
call cpu_time(end_qsGT)

49
src/QuAcK/read_options.f90
View File

@ -1,9 +1,10 @@
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
COHSEX,SOSEX,TDA_W,G0W,GW0, &
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
@ -41,6 +42,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: linGF
integer,intent(out) :: renormGF
double precision,intent(out) :: eta_GF
logical,intent(out) :: regGF
integer,intent(out) :: maxSCF_GW
double precision,intent(out) :: thresh_GW
@ -53,6 +55,16 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: GW0
logical,intent(out) :: linGW
double precision,intent(out) :: eta_GW
logical,intent(out) :: regGW
integer,intent(out) :: maxSCF_GT
double precision,intent(out) :: thresh_GT
logical,intent(out) :: DIIS_GT
integer,intent(out) :: n_diis_GT
logical,intent(out) :: TDA_T
logical,intent(out) :: linGT
double precision,intent(out) :: eta_GT
logical,intent(out) :: regGT
logical,intent(out) :: doACFDT
logical,intent(out) :: exchange_kernel
@ -73,7 +85,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
! Local variables
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7,answer8
! Open file with method specification
@ -135,7 +147,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
if(answer4 == 'T') spin_conserved = .true.
if(answer5 == 'T') spin_flip = .true.
! Read Green function options
! Read GF options
maxSCF_GF = 64
thresh_GF = 1d-5
@ -144,12 +156,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
linGF = .false.
eta_GF = 0d0
renormGF = 0
regGF = .false.
read(1,*)
read(1,*) maxSCF_GF,thresh_GF,answer1,n_diis_GF,answer2,eta_GF,renormGF
read(1,*) maxSCF_GF,thresh_GF,answer1,n_diis_GF,answer2,eta_GF,renormGF,answer3
if(answer1 == 'T') DIIS_GF = .true.
if(answer2 == 'T') linGF = .true.
if(answer3 == 'T') regGF = .true.
if(.not.DIIS_GF) n_diis_GF = 1
! Read GW options
@ -160,6 +174,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
n_diis_GW = 5
linGW = .false.
eta_GW = 0d0
regGW = .false.
COHSEX = .false.
SOSEX = .false.
TDA_W = .false.
@ -168,7 +183,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
read(1,*)
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, &
answer3,answer4,answer5,answer6,answer7
answer3,answer4,answer5,answer6,answer7,answer8
if(answer1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') linGW = .true.
@ -177,8 +192,30 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
if(answer5 == 'T') TDA_W = .true.
if(answer6 == 'T') G0W = .true.
if(answer7 == 'T') GW0 = .true.
if(answer8 == 'T') regGW = .true.
if(.not.DIIS_GW) n_diis_GW = 1
! Read GF options
maxSCF_GF = 64
thresh_GF = 1d-5
DIIS_GF = .false.
n_diis_GF = 5
linGF = .false.
eta_GF = 0d0
regGF = .false.
TDA_T = .false.
read(1,*)
read(1,*) maxSCF_GT,thresh_GT,answer1,n_diis_GT,answer2,eta_GT, &
answer3,answer4
if(answer1 == 'T') DIIS_GT = .true.
if(answer2 == 'T') linGT = .true.
if(answer3 == 'T') TDA_T = .true.
if(answer4 == 'T') regGT = .true.
if(.not.DIIS_GT) n_diis_GT = 1
! Options for adiabatic connection
doACFDT = .false.