From 812721e5d99854f6234ea5ab5cb2961c27186330 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 4 Jul 2023 10:32:47 +0200 Subject: [PATCH] rename GTpp routines --- input/options | 2 +- src/GT/{G0T0.f90 => G0T0pp.f90} | 23 ++++--- ...matrix.f90 => GTpp_excitation_density.f90} | 7 +- ...ix.f90 => GTpp_renormalization_factor.f90} | 4 +- ...nergy_Tmatrix.f90 => GTpp_self_energy.f90} | 4 +- ...rix_diag.f90 => GTpp_self_energy_diag.f90} | 4 +- src/GT/{evGT.f90 => evGTpp.f90} | 34 +++++----- src/GT/{print_G0T0.f90 => print_G0T0pp.f90} | 6 +- src/GT/{print_evGT.f90 => print_evGTpp.f90} | 4 +- src/GT/{print_qsGT.f90 => print_qsGTpp.f90} | 4 +- src/GT/{qsGT.f90 => qsGTpp.f90} | 64 ++++++++----------- src/QuAcK/QuAcK.f90 | 28 ++++---- src/RPA/ACFDT_Tmatrix.f90 | 8 +-- 13 files changed, 88 insertions(+), 104 deletions(-) rename src/GT/{G0T0.f90 => G0T0pp.f90} (90%) rename src/GT/{excitation_density_Tmatrix.f90 => GTpp_excitation_density.f90} (96%) rename src/GT/{renormalization_factor_Tmatrix.f90 => GTpp_renormalization_factor.f90} (89%) rename src/GT/{self_energy_Tmatrix.f90 => GTpp_self_energy.f90} (94%) rename src/GT/{self_energy_Tmatrix_diag.f90 => GTpp_self_energy_diag.f90} (93%) rename src/GT/{evGT.f90 => evGTpp.f90} (87%) rename src/GT/{print_G0T0.f90 => print_G0T0pp.f90} (96%) rename src/GT/{print_evGT.f90 => print_evGTpp.f90} (96%) rename src/GT/{print_qsGT.f90 => print_qsGTpp.f90} (97%) rename src/GT/{qsGT.f90 => qsGTpp.f90} (81%) diff --git a/input/options b/input/options index f5c5171..e853179 100644 --- a/input/options +++ b/input/options @@ -11,7 +11,7 @@ # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg 256 0.00001 T 5 T 0.0 F F F F # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg - 256 0.00001 T 5 T 0.0 T F + 256 0.00001 T 5 T 0.1 F F # ACFDT: AC Kx XBS F T T # BSE: BSE dBSE dTDA evDyn ppBSE BSE2 diff --git a/src/GT/G0T0.f90 b/src/GT/G0T0pp.f90 similarity index 90% rename from src/GT/G0T0.f90 rename to src/GT/G0T0pp.f90 index daf8b1f..d3e93db 100644 --- a/src/GT/G0T0.f90 +++ b/src/GT/G0T0pp.f90 @@ -1,5 +1,5 @@ -subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, & - linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGT) +subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, & + linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGT) ! Perform one-shot calculation with a T-matrix self-energy (G0T0) @@ -134,7 +134,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBS iblock = 3 - call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOab,nVVab,ERI_MO,X1ab,Y1ab,rho1ab,X2ab,Y2ab,rho2ab) + call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOab,nVVab,ERI_MO,X1ab,Y1ab,rho1ab,X2ab,Y2ab,rho2ab) if(regularize) then @@ -143,14 +143,14 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBS else - call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,EcGM,SigT) - call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,Z) + call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,EcGM,SigT) + call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,Z) end if iblock = 4 - call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOaa,nVVaa,ERI_MO,X1aa,Y1aa,rho1aa,X2aa,Y2aa,rho2aa) + call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOaa,nVVaa,ERI_MO,X1aa,Y1aa,rho1aa,X2aa,Y2aa,rho2aa) if(regularize) then @@ -159,8 +159,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBS else - call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,EcGM,SigT) - call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,Z) + call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,EcGM,SigT) + call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,Z) end if @@ -176,8 +176,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBS ! Solve the quasi-particle equation !---------------------------------------------- -eGTlin(:) = 0d0 -eGTlin(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:)) + eGTlin(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:)) if(linearize) then @@ -215,7 +214,7 @@ eGTlin(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:)) EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(2) = 3d0*EcRPA(2) - call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) + call print_G0T0pp(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) ! Perform BSE calculation @@ -298,4 +297,4 @@ eGTlin(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:)) end if -end subroutine G0T0 +end subroutine diff --git a/src/GT/excitation_density_Tmatrix.f90 b/src/GT/GTpp_excitation_density.f90 similarity index 96% rename from src/GT/excitation_density_Tmatrix.f90 rename to src/GT/GTpp_excitation_density.f90 index c125ade..14e7ed5 100644 --- a/src/GT/excitation_density_Tmatrix.f90 +++ b/src/GT/GTpp_excitation_density.f90 @@ -1,4 +1,4 @@ -subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2) +subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2) ! Compute excitation densities for T-matrix self-energy @@ -228,7 +228,4 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r end if -! call matout(nBas**2,nVV,rho1) -! call matout(nBas**2,nOO,rho2) - -end subroutine excitation_density_Tmatrix +end subroutine diff --git a/src/GT/renormalization_factor_Tmatrix.f90 b/src/GT/GTpp_renormalization_factor.f90 similarity index 89% rename from src/GT/renormalization_factor_Tmatrix.f90 rename to src/GT/GTpp_renormalization_factor.f90 index a05080d..cea316a 100644 --- a/src/GT/renormalization_factor_Tmatrix.f90 +++ b/src/GT/GTpp_renormalization_factor.f90 @@ -1,4 +1,4 @@ -subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z) +subroutine GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z) ! Compute renormalization factor of the T-matrix self-energy @@ -48,4 +48,4 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1, enddo enddo -end subroutine renormalization_factor_Tmatrix +end subroutine diff --git a/src/GT/self_energy_Tmatrix.f90 b/src/GT/GTpp_self_energy.f90 similarity index 94% rename from src/GT/self_energy_Tmatrix.f90 rename to src/GT/GTpp_self_energy.f90 index 13c211f..f8cd2ad 100644 --- a/src/GT/self_energy_Tmatrix.f90 +++ b/src/GT/GTpp_self_energy.f90 @@ -1,4 +1,4 @@ -subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,EcGM,SigT) +subroutine GTpp_self_energy(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,EcGM,SigT) ! Compute the correlation part of the T-matrix self-energy @@ -83,4 +83,4 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2 enddo enddo -end subroutine self_energy_Tmatrix +end subroutine diff --git a/src/GT/self_energy_Tmatrix_diag.f90 b/src/GT/GTpp_self_energy_diag.f90 similarity index 93% rename from src/GT/self_energy_Tmatrix_diag.f90 rename to src/GT/GTpp_self_energy_diag.f90 index c52eb2d..e797b44 100644 --- a/src/GT/self_energy_Tmatrix_diag.f90 +++ b/src/GT/GTpp_self_energy_diag.f90 @@ -1,4 +1,4 @@ -subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,EcGM,SigT) +subroutine GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,EcGM,SigT) ! Compute diagonal of the correlation part of the T-matrix self-energy @@ -79,4 +79,4 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O enddo enddo -end subroutine self_energy_Tmatrix_diag +end subroutine diff --git a/src/GT/evGT.f90 b/src/GT/evGTpp.f90 similarity index 87% rename from src/GT/evGT.f90 rename to src/GT/evGTpp.f90 index 2af3bdd..928c275 100644 --- a/src/GT/evGT.f90 +++ b/src/GT/evGTpp.f90 @@ -1,6 +1,6 @@ -subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & - 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) +subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & + 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) @@ -162,25 +162,25 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & iblock = 3 - call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO, & - X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO, & + X1s,Y1s,rho1s,X2s,Y2s,rho2s) - call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & - Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT) + call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & + Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT) - call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & - Omega1s,rho1s,Omega2s,rho2s,Z) + call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & + Omega1s,rho1s,Omega2s,rho2s,Z) iblock = 4 - call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO, & - X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO, & + X1t,Y1t,rho1t,X2t,Y2t,rho2t) - call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & - Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT) + call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & + Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT) - call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & - Omega1t,rho1t,Omega2t,rho2t,Z) + call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & + Omega1t,rho1t,Omega2t,rho2t,Z) Z(:) = 1d0/(1d0 - Z(:)) @@ -200,7 +200,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & ! Dump results !---------------------------------------------- - call print_evGT(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) + call print_evGTpp(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) ! DIIS extrapolation @@ -288,4 +288,4 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & end if -end subroutine evGT +end subroutine diff --git a/src/GT/print_G0T0.f90 b/src/GT/print_G0T0pp.f90 similarity index 96% rename from src/GT/print_G0T0.f90 rename to src/GT/print_G0T0pp.f90 index 95b4949..eb625a5 100644 --- a/src/GT/print_G0T0.f90 +++ b/src/GT/print_G0T0pp.f90 @@ -1,4 +1,4 @@ -subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) +subroutine print_G0T0pp(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) ! Print one-electron energies and other stuff for G0T0 @@ -61,6 +61,4 @@ subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) write(*,*)'-------------------------------------------------------------------------------' write(*,*) -end subroutine print_G0T0 - - +end subroutine diff --git a/src/GT/print_evGT.f90 b/src/GT/print_evGTpp.f90 similarity index 96% rename from src/GT/print_evGT.f90 rename to src/GT/print_evGTpp.f90 index 7a11544..579ed89 100644 --- a/src/GT/print_evGT.f90 +++ b/src/GT/print_evGTpp.f90 @@ -1,4 +1,4 @@ -subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) +subroutine print_evGTpp(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) ! Print one-electron energies and other stuff for evGT @@ -62,4 +62,4 @@ subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) write(*,*)'-------------------------------------------------------------------------------' write(*,*) -end subroutine print_evGT +end subroutine diff --git a/src/GT/print_qsGT.f90 b/src/GT/print_qsGTpp.f90 similarity index 97% rename from src/GT/print_qsGT.f90 rename to src/GT/print_qsGTpp.f90 index e383c6e..949f009 100644 --- a/src/GT/print_qsGT.f90 +++ b/src/GT/print_qsGTpp.f90 @@ -1,4 +1,4 @@ -subroutine print_qsGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole) +subroutine print_qsGTpp(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole) ! Print one-electron energies and other stuff for qsGT @@ -117,4 +117,4 @@ subroutine print_qsGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigC,Z,ENuc,ET,EV,EJ,Ex endif -end subroutine print_qsGT +end subroutine diff --git a/src/GT/qsGT.f90 b/src/GT/qsGTpp.f90 similarity index 81% rename from src/GT/qsGT.f90 rename to src/GT/qsGTpp.f90 index 4344878..97dc287 100644 --- a/src/GT/qsGT.f90 +++ b/src/GT/qsGTpp.f90 @@ -1,6 +1,6 @@ -subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA, & - 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) +subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA, & + 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 @@ -76,11 +76,11 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T double precision,allocatable :: cp(:,:) double precision,allocatable :: eGT(:) double precision,allocatable :: eOld(:) - double precision,allocatable :: Omega1s(:),Omega1t(:) + double precision,allocatable :: Om1s(:),Om1t(:) double precision,allocatable :: X1s(:,:),X1t(:,:) double precision,allocatable :: Y1s(:,:),Y1t(:,:) double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:) - double precision,allocatable :: Omega2s(:),Omega2t(:) + double precision,allocatable :: Om2s(:),Om2t(:) double precision,allocatable :: X2s(:,:),X2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) @@ -140,11 +140,11 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T J(nBas,nBas),K(nBas,nBas),SigT(nBas,nBas),SigTp(nBas,nBas),SigTm(nBas,nBas),Z(nBas), & error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis)) - allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), & - Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), & + allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), & + Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), & rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), & - Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & - Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & + Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & + Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt)) ! Initialization @@ -189,13 +189,13 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T iblock = 3 call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, & - Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) + Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) ispin = 2 iblock = 4 call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, & - Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) + Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(2) = 3d0*EcRPA(2) @@ -208,48 +208,38 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T iblock = 3 - call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO, & - X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s) if(regularize) then - call regularized_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & - Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT) + call regularized_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,Om1s,rho1s,Om2s,rho2s,EcGM,SigT) - call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & - Omega1s,rho1s,Omega2s,rho2s,Z) + call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,Om1s,rho1s,Om2s,rho2s,Z) else - call self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & - Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT) + call GTpp_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,Om1s,rho1s,Om2s,rho2s,EcGM,SigT) - call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & - Omega1s,rho1s,Omega2s,rho2s,Z) + call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,Om1s,rho1s,Om2s,rho2s,Z) end if iblock = 4 - call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO, & - X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t) if(regularize) then - call self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & - Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT) + call regularized_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,Om1t,rho1t,Om2t,rho2t,EcGM,SigT) - call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & - Omega1t,rho1t,Omega2t,rho2t,Z) + call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & + Om1t,rho1t,Om2t,rho2t,Z) else - - call regularized_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & - Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT) + call GTpp_self_energy(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,Om1t,rho1t,Om2t,rho2t,EcGM,SigT) - call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & - Omega1t,rho1t,Omega2t,rho2t,Z) + call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,Om1t,rho1t,Om2t,rho2t,Z) end if @@ -323,7 +313,7 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T ! Print results call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) - call print_qsGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigTp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole) + call print_qsGTpp(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigTp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole) enddo !------------------------------------------------------------------------ @@ -353,7 +343,7 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T if(BSE) then call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & - Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, & + Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & ERI_MO,dipole_int_MO,eGT,eGT,EcBSE) if(exchange_kernel) then @@ -389,8 +379,8 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T end if call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & - nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, & - Omega2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC) + nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & + Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC) write(*,*) write(*,*)'-------------------------------------------------------------------------------' @@ -405,4 +395,4 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T end if -end subroutine qsGT +end subroutine diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 07cdb93..77937f8 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -1092,7 +1092,7 @@ program QuAcK end if !------------------------------------------------------------------------ -! Perform G0T0 calculatiom +! Perform G0T0pp calculatiom !------------------------------------------------------------------------ eG0T0(:,:) = eHF(:,:) @@ -1112,9 +1112,9 @@ program QuAcK else ! call soG0T0(eta_GT,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF) - call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,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 G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,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) end if @@ -1127,7 +1127,7 @@ program QuAcK end if !------------------------------------------------------------------------ -! Perform evGT calculatiom +! Perform evGTpp calculatiom !------------------------------------------------------------------------ if(doevGTpp) then @@ -1144,10 +1144,10 @@ program QuAcK else - 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 evGTpp(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) end if @@ -1160,7 +1160,7 @@ program QuAcK end if !------------------------------------------------------------------------ -! Perform qsGT calculation +! Perform qsGTpp calculation !------------------------------------------------------------------------ if(doqsGTpp) then @@ -1175,10 +1175,10 @@ program QuAcK ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF) else - 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 qsGTpp(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) end if diff --git a/src/RPA/ACFDT_Tmatrix.f90 b/src/RPA/ACFDT_Tmatrix.f90 index 051deab..eeb5a16 100644 --- a/src/RPA/ACFDT_Tmatrix.f90 +++ b/src/RPA/ACFDT_Tmatrix.f90 @@ -121,7 +121,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, & Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T)) - call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TAs) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TBs) @@ -132,7 +132,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, & Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T)) - call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TAt) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TBt) @@ -186,7 +186,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, & Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T)) - call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) + call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TAs) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TBs) @@ -197,7 +197,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, & Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T)) - call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) + call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TAt) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TBt)