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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2
input/methods
View File

@ -8,7 +8,7 @@
F F F F
# CIS* CIS(D) CID CISD FCI
F F F F F
# RPA* RPAx* crRPA ppRPA
# phRPA* phRPAx* crRPA ppRPA
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
T F F F F

4
input/options
View File

@ -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

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
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(*,*)'-------------------------------------------------------------------------------'

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
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(*,*)'-------------------------------------------------------------------------------'

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
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(*,*)'-------------------------------------------------------------------------------'

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
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(*,*)'-------------------------------------------------------------------------------'

61
src/QuAcK/QuAcK.f90
View File

@ -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
@ -684,7 +685,7 @@ program QuAcK
! Compute (direct) RPA excitations
!------------------------------------------------------------------------
if(doRPA) then
if(dophRPA) then
call cpu_time(start_RPA)
if(unrestricted) then
@ -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

12
src/QuAcK/read_methods.f90
View File

@ -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
@ -63,8 +63,8 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
doCISD = .false.
doFCI = .false.
doRPA = .false.
doRPAx = .false.
dophRPA = .false.
dophRPAx = .false.
docrRPA = .false.
doppRPA = .false.
@ -135,8 +135,8 @@ 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(answer1 == 'T') dophRPA = .true.
if(answer2 == 'T') dophRPAx = .true.
if(answer3 == 'T') docrRPA = .true.
if(answer4 == 'T') doppRPA = .true.

26
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_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.
dophBSE = .false.
dophBSE2 = .false.
doppBSE = .false.
dBSE = .false.
dTDA = .true.
evDyn = .false.
ppBSE = .false.
BSE2 = .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

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

2
src/RPA/phRPA.f90
View File

@ -112,7 +112,7 @@ 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, &
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

2
src/RPA/phRPAx.f90
View File

@ -114,7 +114,7 @@ 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, &
call phACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
write(*,*)