LCPQ/quack
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more renaming

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This commit is contained in:
Pierre-Francois Loos 2023-07-12 23:16:37 +02:00
parent 69faf94a4f
commit ae540679cd
12 changed files with 71 additions and 70 deletions
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4
input/methods
View File

@ -8,8 +8,8 @@
F F F F F F F F
# CIS* CIS(D) CID CISD FCI # CIS* CIS(D) CID CISD FCI
F F F F F F F F F F
# RPA* RPAx* crRPA ppRPA # phRPA* phRPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
T F F F F T F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW

4
input/options
View File

@ -14,5 +14,5 @@
256 0.00001 T 5 T 0.0 F F 256 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F T T F T T
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2 # BSE: phBSE phBSE2 ppBSE dBSE dTDA evDyn
F T T F F F T F F T F F

2
src/GW/G0W0.f90
View File

@ -232,7 +232,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
end if 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(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

2
src/GW/SRG_qsGW.f90
View File

@ -342,7 +342,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
end if 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(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

2
src/GW/evGW.f90
View File

@ -291,7 +291,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
end if 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(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

2
src/GW/qsGW.f90
View File

@ -331,7 +331,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
end if 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(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

63
src/QuAcK/QuAcK.f90
View File

@ -12,7 +12,7 @@ program QuAcK
logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
logical :: doCIS,doCIS_D,doCID,doCISD,doFCI logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
logical :: doRPA,doRPAx,docrRPA,doppRPA logical :: dophRPA,dophRPAx,docrRPA,doppRPA
logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3 logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical :: doG0T0pp,doevGTpp,doqsGTpp logical :: doG0T0pp,doevGTpp,doqsGTpp
@ -106,7 +106,8 @@ program QuAcK
logical :: DIIS_GT,TDA_T,linGT,regGT logical :: DIIS_GT,TDA_T,linGT,regGT
double precision :: eta_GT double precision :: eta_GT
logical :: BSE,dBSE,dTDA,evDyn,ppBSE,BSE2 logical :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA,evDyn
! Hello World ! Hello World
@ -133,7 +134,7 @@ program QuAcK
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
do_drCCD,do_rCCD,do_crCCD,do_lCCD, & do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
doCIS,doCIS_D,doCID,doCISD,doFCI, & doCIS,doCIS_D,doCID,doCISD,doFCI, &
doRPA,doRPAx,docrRPA,doppRPA, & dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2, & doG0F2,doevGF2,doqsGF2, &
doG0F3,doevGF3, & doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW,doSRGqsGW, & 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_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, & maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn,ppBSE,BSE2) dophBSE,dBSE,dTDA,evDyn,doppBSE,dophBSE2)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Read input information ! Read input information
@ -684,13 +685,13 @@ program QuAcK
! Compute (direct) RPA excitations ! Compute (direct) RPA excitations
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(doRPA) then if(dophRPA) then
call cpu_time(start_RPA) call cpu_time(start_RPA)
if(unrestricted) then if(unrestricted) then
call URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, & 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 else
@ -709,7 +710,7 @@ program QuAcK
! Compute RPAx (RPA with exchange) excitations ! Compute RPAx (RPA with exchange) excitations
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(doRPAx) then if(dophRPAx) then
call cpu_time(start_RPA) call cpu_time(start_RPA)
if(unrestricted) then if(unrestricted) then
@ -782,13 +783,13 @@ program QuAcK
if(unrestricted) then 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, & 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) dipole_int_aa,dipole_int_bb,eHF)
else 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) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
end if end if
@ -811,13 +812,13 @@ program QuAcK
if(unrestricted) then 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, & 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) dipole_int_aa,dipole_int_bb,cHF,eHF)
else 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, & singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
ERI_MO,dipole_int_MO,eHF) ERI_MO,dipole_int_MO,eHF)
@ -841,13 +842,13 @@ program QuAcK
if(unrestricted) then 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, & 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) ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
else 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) 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 end if
@ -923,12 +924,12 @@ program QuAcK
call cpu_time(start_GW) call cpu_time(start_GW)
if(unrestricted) then 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, & 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) dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
else 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) 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
@ -949,7 +950,7 @@ program QuAcK
call cpu_time(start_GW) call cpu_time(start_GW)
if(unrestricted) then 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, & 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, & EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
PHF,cHF,eHF,Vxc,eG0W0) PHF,cHF,eHF,Vxc,eG0W0)
@ -957,7 +958,7 @@ program QuAcK
else else
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, & 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) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
end if end if
call cpu_time(end_GW) call cpu_time(end_GW)
@ -978,7 +979,7 @@ program QuAcK
if(unrestricted) then 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, & 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, & 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) dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
@ -986,7 +987,7 @@ program QuAcK
else else
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, & 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) 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 end if
@ -1013,7 +1014,7 @@ program QuAcK
else 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, & 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) 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(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
write(*,*) 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 end if
@ -1060,7 +1061,7 @@ program QuAcK
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
write(*,*) 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 end if
@ -1077,7 +1078,7 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
!print*,'!!! G0T0 NYI at the unrestricted level !!!' !print*,'!!! G0T0 NYI at the unrestricted level !!!'
call UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, & 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, & 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, & 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) dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0)
@ -1085,7 +1086,7 @@ program QuAcK
else 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,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, & linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
PHF,cHF,eHF,Vxc,eG0T0) PHF,cHF,eHF,Vxc,eG0T0)
@ -1110,7 +1111,7 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call evUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & 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, & 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, & ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0) dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0)
@ -1118,7 +1119,7 @@ program QuAcK
else else
call evGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & 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, & nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
PHF,cHF,eHF,Vxc,eG0T0) PHF,cHF,eHF,Vxc,eG0T0)
@ -1142,14 +1143,14 @@ program QuAcK
if(unrestricted) then 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,& 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,& 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) ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
else else
call qsGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & 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, & 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) ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
@ -1179,7 +1180,7 @@ program QuAcK
else 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) 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 end if
@ -1204,7 +1205,7 @@ program QuAcK
else else
call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & 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) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
end if end if
call cpu_time(end_GT) call cpu_time(end_GT)
@ -1228,7 +1229,7 @@ program QuAcK
else else
call qsGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & 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) 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 end if

20
src/QuAcK/read_methods.f90
View File

@ -3,7 +3,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, & doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
do_drCCD,do_rCCD,do_crCCD,do_lCCD, & do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
doCIS,doCIS_D,doCID,doCISD,doFCI, & doCIS,doCIS_D,doCID,doCISD,doFCI, &
doRPA,doRPAx,docrRPA,doppRPA, & dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2, & doG0F2,doevGF2,doqsGF2, &
doG0F3,doevGF3, & doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW,doSRGqsGW, & 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) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI 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) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW
logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp
@ -63,10 +63,10 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
doCISD = .false. doCISD = .false.
doFCI = .false. doFCI = .false.
doRPA = .false. dophRPA = .false.
doRPAx = .false. dophRPAx = .false.
docrRPA = .false. docrRPA = .false.
doppRPA = .false. doppRPA = .false.
doG0F2 = .false. doG0F2 = .false.
doevGF2 = .false. doevGF2 = .false.
@ -135,10 +135,10 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3,answer4 read(1,*) answer1,answer2,answer3,answer4
if(answer1 == 'T') doRPA = .true. if(answer1 == 'T') dophRPA = .true.
if(answer2 == 'T') doRPAx = .true. if(answer2 == 'T') dophRPAx = .true.
if(answer3 == 'T') docrRPA = .true. if(answer3 == 'T') docrRPA = .true.
if(answer4 == 'T') doppRPA = .true. if(answer4 == 'T') doppRPA = .true.
! Read Green function methods ! Read Green function methods

32
src/QuAcK/read_options.f90
View File

@ -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_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, & maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn,ppBSE,BSE2) dophBSE,dophBSE2,doppBSE,dBSE,dTDA,evDyn)
! Read desired methods ! 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) :: exchange_kernel
logical,intent(out) :: doXBS 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) :: dBSE
logical,intent(out) :: dTDA logical,intent(out) :: dTDA
logical,intent(out) :: evDyn logical,intent(out) :: evDyn
logical,intent(out) :: ppBSE
logical,intent(out) :: BSE2
! Local variables ! 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 ! Options for dynamical BSE calculations
BSE = .false. dophBSE = .false.
dBSE = .false. dophBSE2 = .false.
dTDA = .true. doppBSE = .false.
evDyn = .false. dBSE = .false.
ppBSE = .false. dTDA = .true.
BSE2 = .false. evDyn = .false.
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6 read(1,*) answer1,answer2,answer3,answer4,answer5,answer6
if(answer1 == 'T') BSE = .true. if(answer1 == 'T') dophBSE = .true.
if(answer2 == 'T') dBSE = .true. if(answer2 == 'T') dophBSE2 = .true.
if(answer3 == 'F') dTDA = .false. if(answer3 == 'T') doppBSE = .true.
if(answer4 == 'T') evDyn = .true. if(answer4 == 'T') dBSE = .true.
if(answer5 == 'T') ppBSE = .true. if(answer5 == 'F') dTDA = .false.
if(answer6 == 'T') BSE2 = .true. if(answer6 == 'T') evDyn = .true.
! Close file with options ! Close file with options

2
src/RPA/ACFDT.f90 → src/RPA/phACFDT.f90
View File

@ -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 ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem

4
src/RPA/phRPA.f90
View File

@ -112,8 +112,8 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
write(*,*) '------------------------------------------------------' write(*,*) '------------------------------------------------------'
write(*,*) write(*,*)
call ACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,singlet,triplet,eta, & call phACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC) nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
if(exchange_kernel) then if(exchange_kernel) then

4
src/RPA/phRPAx.f90
View File

@ -114,8 +114,8 @@ subroutine phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,
write(*,*) '-------------------------------------------------------' write(*,*) '-------------------------------------------------------'
write(*,*) write(*,*)
call ACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, & call phACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC) nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'