diff --git a/input/methods b/input/methods index 13dbe80..9b32421 100644 --- a/input/methods +++ b/input/methods @@ -8,8 +8,8 @@ F F F F # CIS* CIS(D) CID CISD FCI F F F F F -# RPA* RPAx* crRPA ppRPA - F F F F +# phRPA* phRPAx* crRPA ppRPA + F F F F # G0F2* evGF2* qsGF2* G0F3 evGF3 T F F F F # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW diff --git a/input/options b/input/options index a872f49..3fbc216 100644 --- a/input/options +++ b/input/options @@ -14,5 +14,5 @@ 256 0.00001 T 5 T 0.0 F F # ACFDT: AC Kx XBS F T T -# BSE: BSE dBSE dTDA evDyn ppBSE BSE2 - F T T F F F +# BSE: phBSE phBSE2 ppBSE dBSE dTDA evDyn + T F F T F F diff --git a/src/GW/G0W0.f90 b/src/GW/G0W0.f90 index 70ec2a9..951c3fa 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/G0W0.f90 @@ -232,7 +232,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD end if - call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eGW,EcAC) + call phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eGW,EcAC) write(*,*) write(*,*)'-------------------------------------------------------------------------------' diff --git a/src/GW/SRG_qsGW.f90 b/src/GW/SRG_qsGW.f90 index 0bb08c4..80104e7 100644 --- a/src/GW/SRG_qsGW.f90 +++ b/src/GW/SRG_qsGW.f90 @@ -342,7 +342,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE end if - call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) + call phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) write(*,*) write(*,*)'-------------------------------------------------------------------------------' diff --git a/src/GW/evGW.f90 b/src/GW/evGW.f90 index 28f7b5f..7d914ec 100644 --- a/src/GW/evGW.f90 +++ b/src/GW/evGW.f90 @@ -291,7 +291,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE, end if - call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) + call phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) write(*,*) write(*,*)'-------------------------------------------------------------------------------' diff --git a/src/GW/qsGW.f90 b/src/GW/qsGW.f90 index 106709b..d395d04 100644 --- a/src/GW/qsGW.f90 +++ b/src/GW/qsGW.f90 @@ -331,7 +331,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE, end if - call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) + call phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) write(*,*) write(*,*)'-------------------------------------------------------------------------------' diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 0712e06..8c4d86c 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -12,7 +12,7 @@ program QuAcK logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD logical :: doCIS,doCIS_D,doCID,doCISD,doFCI - logical :: doRPA,doRPAx,docrRPA,doppRPA + logical :: dophRPA,dophRPAx,docrRPA,doppRPA logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3 logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW logical :: doG0T0pp,doevGTpp,doqsGTpp @@ -106,7 +106,8 @@ program QuAcK logical :: DIIS_GT,TDA_T,linGT,regGT double precision :: eta_GT - logical :: BSE,dBSE,dTDA,evDyn,ppBSE,BSE2 + logical :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA,evDyn + ! Hello World @@ -133,7 +134,7 @@ program QuAcK doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & do_drCCD,do_rCCD,do_crCCD,do_lCCD, & doCIS,doCIS_D,doCID,doCISD,doFCI, & - doRPA,doRPAx,docrRPA,doppRPA, & + dophRPA,dophRPAx,docrRPA,doppRPA, & doG0F2,doevGF2,doqsGF2, & doG0F3,doevGF3, & doG0W0,doevGW,doqsGW,doSRGqsGW, & @@ -151,7 +152,7 @@ program QuAcK maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, & maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, & doACFDT,exchange_kernel,doXBS, & - BSE,dBSE,dTDA,evDyn,ppBSE,BSE2) + dophBSE,dBSE,dTDA,evDyn,doppBSE,dophBSE2) !------------------------------------------------------------------------ ! Read input information @@ -684,13 +685,13 @@ program QuAcK ! Compute (direct) RPA excitations !------------------------------------------------------------------------ - if(doRPA) then + if(dophRPA) then 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) + ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S) else @@ -709,7 +710,7 @@ program QuAcK ! Compute RPAx (RPA with exchange) excitations !------------------------------------------------------------------------ - if(doRPAx) then + if(dophRPAx) then call cpu_time(start_RPA) if(unrestricted) then @@ -782,13 +783,13 @@ program QuAcK if(unrestricted) then - call UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linGF,eta_GF,regGF, & + 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) else - call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF,eta_GF,regGF, & + 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) end if @@ -811,13 +812,13 @@ program QuAcK if(unrestricted) then - call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, & + 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) else - call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, & + 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) @@ -841,13 +842,13 @@ 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,regGF, & + 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) else - call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,regGF,nNuc,ZNuc,rNuc,ENuc, & + 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) end if @@ -923,12 +924,12 @@ program QuAcK call cpu_time(start_GW) if(unrestricted) then - call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, & + 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,eG0W0) else - call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, & + 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,eG0W0) end if @@ -949,7 +950,7 @@ program QuAcK call cpu_time(start_GW) if(unrestricted) then - call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, & + 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,eG0W0) @@ -957,7 +958,7 @@ program QuAcK else call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, & - BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGW,eta_GW,regGW, & + 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,eG0W0) end if call cpu_time(end_GW) @@ -978,7 +979,7 @@ program QuAcK if(unrestricted) then - call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, & + 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) @@ -986,7 +987,7 @@ program QuAcK else call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, & - BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, & + 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) end if @@ -1013,7 +1014,7 @@ program QuAcK else - call SRG_qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn, & + 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) @@ -1041,7 +1042,7 @@ program QuAcK write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds' write(*,*) - if(BSE) 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,ERHF,ERI_MO,eHF,eG0W0) end if @@ -1060,7 +1061,7 @@ program QuAcK write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds' write(*,*) - if(BSE) 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,ERHF,ERI_MO,eHF,eG0W0) end if @@ -1077,7 +1078,7 @@ program QuAcK if(unrestricted) then !print*,'!!! G0T0 NYI at the unrestricted level !!!' - call UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & + 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,eG0T0) @@ -1085,7 +1086,7 @@ program QuAcK else ! call soG0T0(eta_GT,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF) - call G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, & + 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,eG0T0) @@ -1110,7 +1111,7 @@ program QuAcK if(unrestricted) then call evUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & - BSE,TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,& + dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,& eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_AO, & ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, & dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0) @@ -1118,7 +1119,7 @@ program QuAcK else 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, & + 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,eG0T0) @@ -1142,14 +1143,14 @@ program QuAcK if(unrestricted) then - call qsUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS,BSE,TDA_T, & + 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) else 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, & + 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) @@ -1179,7 +1180,7 @@ program QuAcK else - call G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, & + 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,eG0T0) end if @@ -1204,7 +1205,7 @@ program QuAcK else call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & - BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, & + 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,eG0T0) end if call cpu_time(end_GT) @@ -1228,7 +1229,7 @@ program QuAcK else call qsGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & - BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, & + 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) end if diff --git a/src/QuAcK/read_methods.f90 b/src/QuAcK/read_methods.f90 index 451d349..105a02f 100644 --- a/src/QuAcK/read_methods.f90 +++ b/src/QuAcK/read_methods.f90 @@ -3,7 +3,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, & doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & do_drCCD,do_rCCD,do_crCCD,do_lCCD, & doCIS,doCIS_D,doCID,doCISD,doFCI, & - doRPA,doRPAx,docrRPA,doppRPA, & + dophRPA,dophRPAx,docrRPA,doppRPA, & doG0F2,doevGF2,doqsGF2, & doG0F3,doevGF3, & doG0W0,doevGW,doqsGW,doSRGqsGW, & @@ -22,7 +22,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, & logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI - logical,intent(out) :: doRPA,doRPAx,docrRPA,doppRPA + logical,intent(out) :: dophRPA,dophRPAx,docrRPA,doppRPA logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3 logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp @@ -63,10 +63,10 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, & doCISD = .false. doFCI = .false. - doRPA = .false. - doRPAx = .false. - docrRPA = .false. - doppRPA = .false. + dophRPA = .false. + dophRPAx = .false. + docrRPA = .false. + doppRPA = .false. doG0F2 = .false. doevGF2 = .false. @@ -135,10 +135,10 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, & read(1,*) read(1,*) answer1,answer2,answer3,answer4 - if(answer1 == 'T') doRPA = .true. - if(answer2 == 'T') doRPAx = .true. - if(answer3 == 'T') docrRPA = .true. - if(answer4 == 'T') doppRPA = .true. + if(answer1 == 'T') dophRPA = .true. + if(answer2 == 'T') dophRPAx = .true. + if(answer3 == 'T') docrRPA = .true. + if(answer4 == 'T') doppRPA = .true. ! Read Green function methods diff --git a/src/QuAcK/read_options.f90 b/src/QuAcK/read_options.f90 index 8ad74df..523e8e7 100644 --- a/src/QuAcK/read_options.f90 +++ b/src/QuAcK/read_options.f90 @@ -6,7 +6,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, & maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, & doACFDT,exchange_kernel,doXBS, & - BSE,dBSE,dTDA,evDyn,ppBSE,BSE2) + dophBSE,dophBSE2,doppBSE,dBSE,dTDA,evDyn) ! Read desired methods @@ -69,12 +69,12 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t logical,intent(out) :: exchange_kernel logical,intent(out) :: doXBS - logical,intent(out) :: BSE + logical,intent(out) :: dophBSE + logical,intent(out) :: dophBSE2 + logical,intent(out) :: doppBSE logical,intent(out) :: dBSE logical,intent(out) :: dTDA logical,intent(out) :: evDyn - logical,intent(out) :: ppBSE - logical,intent(out) :: BSE2 ! Local variables @@ -222,22 +222,22 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t ! Options for dynamical BSE calculations - BSE = .false. - dBSE = .false. - dTDA = .true. - evDyn = .false. - ppBSE = .false. - BSE2 = .false. + dophBSE = .false. + dophBSE2 = .false. + doppBSE = .false. + dBSE = .false. + dTDA = .true. + evDyn = .false. read(1,*) read(1,*) answer1,answer2,answer3,answer4,answer5,answer6 - if(answer1 == 'T') BSE = .true. - if(answer2 == 'T') dBSE = .true. - if(answer3 == 'F') dTDA = .false. - if(answer4 == 'T') evDyn = .true. - if(answer5 == 'T') ppBSE = .true. - if(answer6 == 'T') BSE2 = .true. + if(answer1 == 'T') dophBSE = .true. + if(answer2 == 'T') dophBSE2 = .true. + if(answer3 == 'T') doppBSE = .true. + if(answer4 == 'T') dBSE = .true. + if(answer5 == 'F') dTDA = .false. + if(answer6 == 'T') evDyn = .true. ! Close file with options diff --git a/src/RPA/ACFDT.f90 b/src/RPA/phACFDT.f90 similarity index 98% rename from src/RPA/ACFDT.f90 rename to src/RPA/phACFDT.f90 index 6fe7188..6a43f89 100644 --- a/src/RPA/ACFDT.f90 +++ b/src/RPA/phACFDT.f90 @@ -1,4 +1,4 @@ -subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,e,EcAC) +subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,e,EcAC) ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem diff --git a/src/RPA/phRPA.f90 b/src/RPA/phRPA.f90 index ebe3fc4..585a423 100644 --- a/src/RPA/phRPA.f90 +++ b/src/RPA/phRPA.f90 @@ -112,8 +112,8 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n write(*,*) '------------------------------------------------------' write(*,*) - call ACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,singlet,triplet,eta, & - nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC) + call phACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,singlet,triplet,eta, & + nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC) if(exchange_kernel) then diff --git a/src/RPA/phRPAx.f90 b/src/RPA/phRPAx.f90 index 24b4d73..6fea5b7 100644 --- a/src/RPA/phRPAx.f90 +++ b/src/RPA/phRPAx.f90 @@ -114,8 +114,8 @@ subroutine phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV, write(*,*) '-------------------------------------------------------' write(*,*) - call ACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, & - nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC) + call phACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, & + nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC) write(*,*) write(*,*)'-------------------------------------------------------------------------------'