diff --git a/src/MP/MP2.f90 b/src/MP/MP2.f90 index dd28df8..7c0eb92 100644 --- a/src/MP/MP2.f90 +++ b/src/MP/MP2.f90 @@ -1,4 +1,4 @@ -subroutine MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2) +subroutine MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e) ! Perform second-order Moller-Plesset calculation with and without regularizers @@ -29,11 +29,10 @@ subroutine MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2) double precision :: E2x,E2xs,E2xs2,E2xk double precision :: EcsMP2,Ecs2MP2,EckMP2 + double precision :: EcMP2 ! Output variables - double precision,intent(out) :: EcMP2 - ! Hello world write(*,*) diff --git a/src/MP/MP3.f90 b/src/MP/MP3.f90 index 3117a66..25e35c4 100644 --- a/src/MP/MP3.f90 +++ b/src/MP/MP3.f90 @@ -1,4 +1,4 @@ -subroutine MP3(nBasin,nCin,nOin,nVin,nRin,ERI,e,ENuc,EHF) +subroutine MP3(nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,EHF,e) ! Perform third-order Moller-Plesset calculation diff --git a/src/MP/UMP2.f90 b/src/MP/UMP2.f90 index acdfbd2..a725259 100644 --- a/src/MP/UMP2.f90 +++ b/src/MP/UMP2.f90 @@ -29,11 +29,10 @@ subroutine UMP2(nBas,nC,nO,nV,nR,ERI_aa,ERI_ab,ERI_bb,ENuc,EHF,e,Ec) double precision :: Edab,Exab,Ecab double precision :: Edbb,Exbb,Ecbb double precision :: Ed,Ex + double precision :: Ec(nsp) ! Output variables - double precision,intent(out) :: Ec(nsp) - ! Hello world write(*,*) diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 9112742..3c0fdf5 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -17,18 +17,17 @@ program QuAcK logical :: doG0T0pp,doevGTpp,doqsGTpp logical :: doG0T0eh,doevGTeh,doqsGTeh - integer :: nNuc,nBas,nBasCABS + integer :: nNuc,nBas integer :: nEl(nspin) integer :: nC(nspin) integer :: nO(nspin) integer :: nV(nspin) integer :: nR(nspin) integer :: nS(nspin) - double precision :: ENuc,ERHF,EUHF,Norm - double precision :: EcMP2(3),EcMP3 + double precision :: ENuc,EHF double precision,allocatable :: ZNuc(:),rNuc(:,:) - double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:) + double precision,allocatable :: cHF(:,:,:),epsHF(:,:),PHF(:,:,:) double precision,allocatable :: Vxc(:,:) logical :: doACFDT @@ -187,7 +186,7 @@ program QuAcK ! Memory allocation for one- and two-electron integrals - allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), & + allocate(cHF(nBas,nBas,nspin),epsHF(nBas,nspin),PHF(nBas,nBas,nspin),S(nBas,nBas),T(nBas,nBas), & V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas),dipole_int_AO(nBas,nBas,ncart), & dipole_int_MO(nBas,nBas,ncart),Vxc(nBas,nspin),F_AO(nBas,nBas)) @@ -220,7 +219,7 @@ program QuAcK call wall_time(start_HF) call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,n_diis_HF, & guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, & - ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,Vxc) + ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF,Vxc) call wall_time(end_HF) t_HF = end_HF - start_HF @@ -241,7 +240,7 @@ program QuAcK call cpu_time(start_KS) ! call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, & ! nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, & -! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EUHF,eHF,cHF,PHF,Vxc) +! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EHF,epsHF,cHF,PHF,Vxc) call cpu_time(end_KS) @@ -344,11 +343,11 @@ program QuAcK if(unrestricted) then - call UHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb) + call UHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb) else - call RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_MO) + call RHF_stability(nBas,nC,nO,nV,nR,nS,epsHF,ERI_MO) end if @@ -370,11 +369,11 @@ program QuAcK if(unrestricted) then - call UMP2(nBas,nC,nO,nV,nR,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ENuc,EUHF,eHF,EcMP2) + call UMP2(nBas,nC,nO,nV,nR,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ENuc,EHF,epsHF) else - call MP2(regMP,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF,EcMP2) + call MP2(regMP,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) end if @@ -401,7 +400,7 @@ program QuAcK else - call MP3(nBas,nC,nO,nV,nR,ERI_MO,eHF,ENuc,ERHF) + call MP3(nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) end if @@ -420,7 +419,7 @@ program QuAcK if(doCCD) then call cpu_time(start_CC) - call CCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) + call CCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) call cpu_time(end_CC) t_CC = end_CC - start_CC @@ -437,7 +436,7 @@ program QuAcK call cpu_time(start_CC) call DCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, & - ERI_MO,ENuc,ERHF,eHF) + ERI_MO,ENuc,EHF,epsHF) call cpu_time(end_CC) t_CC = end_CC - start_CC @@ -455,7 +454,7 @@ program QuAcK if(doCCSD) then call cpu_time(start_CC) - call CCSD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) + call CCSD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) call cpu_time(end_CC) t_CC = end_CC - start_CC @@ -471,7 +470,7 @@ program QuAcK if(do_drCCD) then call cpu_time(start_CC) - call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) + call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) call cpu_time(end_CC) t_CC = end_CC - start_CC @@ -487,7 +486,7 @@ program QuAcK if(do_rCCD) then call cpu_time(start_CC) - call rCCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF,eHF) + call rCCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF,epsHF) call cpu_time(end_CC) t_CC = end_CC - start_CC @@ -503,7 +502,7 @@ program QuAcK if(do_crCCD) then call cpu_time(start_CC) - call crCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) + call crCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) call cpu_time(end_CC) t_CC = end_CC - start_CC @@ -519,8 +518,7 @@ program QuAcK if(do_lCCD) then call cpu_time(start_CC) - call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, & - ERI_MO,ENuc,ERHF,eHF) + call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) call cpu_time(end_CC) t_CC = end_CC - start_CC @@ -536,7 +534,7 @@ program QuAcK if(dopCCD) then call cpu_time(start_CC) - call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) + call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) call cpu_time(end_CC) t_CC = end_CC - start_CC @@ -556,11 +554,11 @@ program QuAcK if(unrestricted) then call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb, & - ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S) + ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S) else - call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF) + call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,epsHF) end if @@ -579,7 +577,7 @@ program QuAcK if(doCID) then call cpu_time(start_CI) - call CID(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,ERHF) + call CID(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,EHF) call cpu_time(end_CI) t_CI = end_CI - start_CI @@ -595,7 +593,7 @@ program QuAcK if(doCISD) then call cpu_time(start_CI) - call CISD(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,ERHF) + call CISD(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,F_MO,EHF) call cpu_time(end_CI) t_CI = end_CI - start_CI @@ -613,12 +611,12 @@ program QuAcK call cpu_time(start_RPA) if(unrestricted) then - call URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, & - ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S) + call URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF, & + ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S) else - call phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) + call phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF) end if call cpu_time(end_RPA) @@ -638,12 +636,12 @@ program QuAcK call cpu_time(start_RPA) if(unrestricted) then - call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, & - ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S) + call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF, & + ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S) else - call phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) + call phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF) end if call cpu_time(end_RPA) @@ -661,7 +659,7 @@ program QuAcK if(docrRPA) then call cpu_time(start_RPA) - call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) + call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF) call cpu_time(end_RPA) t_RPA = end_RPA - start_RPA @@ -680,11 +678,11 @@ program QuAcK if(unrestricted) then - call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,eHF) + call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,epsHF) else - call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) + call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF) end if @@ -707,13 +705,13 @@ program QuAcK if(unrestricted) then call UG0F2(dophBSE,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) + nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & + dipole_int_aa,dipole_int_bb,epsHF) else call G0F2(dophBSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF,eta_GF,regGF, & - nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF) + nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF) end if @@ -736,14 +734,14 @@ program QuAcK if(unrestricted) then call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, & - 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) + eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & + dipole_int_aa,dipole_int_bb,cHF,epsHF) else call evGF2(dophBSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, & - singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, & - ERI_MO,dipole_int_MO,eHF) + singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EHF, & + ERI_MO,dipole_int_MO,epsHF) end if @@ -766,13 +764,13 @@ program QuAcK if(unrestricted) then call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,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) + nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,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,epsHF) else call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,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) + nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF) end if @@ -798,7 +796,7 @@ program QuAcK else - call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF) + call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,epsHF) end if @@ -824,7 +822,7 @@ program QuAcK else - call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF) + call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,epsHF) end if @@ -846,12 +844,12 @@ program QuAcK if(unrestricted) then call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, & - 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) + linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & + dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF,Vxc) else call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, & - linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc) + linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc) end if call cpu_time(end_GW) @@ -873,14 +871,14 @@ program QuAcK call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, & 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) + EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, & + PHF,cHF,epsHF,Vxc) else call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, & dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGW,eta_GW,regGW, & - nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc) + nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc) end if call cpu_time(end_GW) @@ -902,14 +900,14 @@ program QuAcK call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, & 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) + nV,nR,nS,EHF,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,epsHF) else call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, & dophBSE,dophBSE2,TDA_W,TDA,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) + nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF) end if @@ -936,8 +934,8 @@ program QuAcK else call SRG_qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,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) + singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO, & + dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF) end if @@ -956,14 +954,14 @@ program QuAcK if(doufG0W0) then call cpu_time(start_GW) - call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,TDA_W) + call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF,TDA_W) call cpu_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds' write(*,*) -! if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0) +! if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF,eG0W0) end if @@ -974,15 +972,15 @@ program QuAcK if(doufGW) then call cpu_time(start_GW) - call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF) -! call CCGW(maxSCF_CC,thresh_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF) + call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF) +! call CCGW(maxSCF_CC,thresh_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) call cpu_time(end_GW) t_GW = end_GW - start_GW write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds' write(*,*) -! if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0) +! if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,epsHF,eG0W0) end if @@ -999,14 +997,14 @@ program QuAcK !print*,'!!! G0T0 NYI at the unrestricted level !!!' call UG0T0(doACFDT,exchange_kernel,doXBS,dophBSE,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) + nR,nS,ENuc,EHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & + dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF,Vxc) else -! call soG0T0(eta_GT,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF) +! call soG0T0(eta_GT,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_MO,epsHF) call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE,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) + linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc) end if @@ -1030,16 +1028,16 @@ program QuAcK call evUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,& - eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_AO, & + eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, & ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, & - dipole_int_bb,PHF,cHF,eHF,Vxc) + dipole_int_bb,PHF,cHF,epsHF,Vxc) else call evGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & dophBSE,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) + nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO, & + PHF,cHF,epsHF,Vxc) end if @@ -1063,14 +1061,14 @@ program QuAcK call qsUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, & TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GT,regGT,nBas,nC,nO,nV,& - nR,nS,nNuc,ZNuc,rNuc,ENuc,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) + nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,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,epsHF) else call qsGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & dophBSE,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) + nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, & + ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF) end if @@ -1097,7 +1095,7 @@ program QuAcK else call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, & - linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc) + linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc) end if @@ -1122,7 +1120,7 @@ program QuAcK call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE,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) + nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF,Vxc) end if call cpu_time(end_GT) @@ -1146,7 +1144,7 @@ program QuAcK call qsGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & dophBSE,dophBSE2,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) + nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF) end if @@ -1166,7 +1164,7 @@ program QuAcK call cpu_time(start_CI) write(*,*) ' FCI is not yet implemented! Sorry.' -! call FCI(nBas,nC,nO,nV,nR,ERI_MO,eHF) +! call FCI(nBas,nC,nO,nV,nR,ERI_MO,epsHF) call cpu_time(end_CI) t_CI = end_CI - start_CI