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cleanup

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This commit is contained in:
Pierre-Francois Loos 2023-07-23 18:03:15 +02:00
parent f515261c88
commit eb59072a2c
5 changed files with 44 additions and 53 deletions
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6
input/methods
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@ -1,5 +1,5 @@
# RHF UHF RMOM UMOM KS # RHF UHF RMOM UMOM KS
F T F F F T F F F F
# MP2* MP3 # MP2* MP3
F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD FCI # CIS* CIS(D) CID CISD FCI
F F F F F F F F F F
# phRPA* phRPAx* crRPA ppRPA # phRPA* phRPAx* crRPA ppRPA
T T T T F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F F T F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F
# * unrestricted version available # * unrestricted version available

3
src/GF/GF.f90
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@ -1,5 +1,5 @@
subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,thresh,max_diis, & subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,thresh,max_diis, &
dophBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linearize,eta,regularize, & dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linearize,eta,regularize, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, & nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
@ -22,6 +22,7 @@ subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,t
integer,intent(in) :: max_diis integer,intent(in) :: max_diis
double precision,intent(in) :: thresh double precision,intent(in) :: thresh
logical,intent(in) :: dophBSE logical,intent(in) :: dophBSE
logical,intent(in) :: doppBSE
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE logical,intent(in) :: dBSE
logical,intent(in) :: dTDA logical,intent(in) :: dTDA

45
src/GT/GT.f90
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@ -84,9 +84,8 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
call wall_time(start_GT) call wall_time(start_GT)
if(unrestricted) then if(unrestricted) then
call UG0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA, & call UG0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
nR,nS,ENuc,EHF,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else else
call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
@ -108,16 +107,12 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
call wall_time(start_GT) call wall_time(start_GT)
if(unrestricted) then if(unrestricted) then
call evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & call evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,& eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa, &
dipole_int_bb,PHF,cHF,epsHF)
else
call evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int, &
PHF,cHF,epsHF) PHF,cHF,epsHF)
else
call evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
end if end if
call wall_time(end_GT) call wall_time(end_GT)
@ -135,15 +130,13 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
call wall_time(start_GT) call wall_time(start_GT)
if(unrestricted) then if(unrestricted) then
call qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, & call qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,& eta,regularize,nBas,nC,nO,nV,nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,& dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else else
call qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & call qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize, & eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, & PHF,cHF,epsHF)
ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
end if end if
call wall_time(end_GT) call wall_time(end_GT)
@ -184,9 +177,9 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
if(unrestricted) then if(unrestricted) then
print*,'Unrestricted version of evGTeh not yet implemented! Sorry.' print*,'Unrestricted version of evGTeh not yet implemented! Sorry.'
else else
call evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & call evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linearize,eta,regularize, & singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF) PHF,cHF,epsHF)
end if end if
call wall_time(end_GT) call wall_time(end_GT)
@ -206,9 +199,9 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
if(unrestricted) then if(unrestricted) then
print*,'Unrestricted version of qsGTeh not yet implemented! Sorry.' print*,'Unrestricted version of qsGTeh not yet implemented! Sorry.'
else else
call qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & call qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, & eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int, &
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF) PHF,cHF,epsHF)
end if end if
call wall_time(end_GT) call wall_time(end_GT)

23
src/GW/GW.f90
View File

@ -106,14 +106,12 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
call wall_time(start_GW) call wall_time(start_GW)
if(unrestricted) then if(unrestricted) then
call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, & call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, & eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
EHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
PHF,cHF,epsHF) PHF,cHF,epsHF)
else else
call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linearize,eta,regularize, & singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
end if end if
call wall_time(end_GW) call wall_time(end_GW)
@ -131,14 +129,13 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
call wall_time(start_GW) call wall_time(start_GW)
if(unrestricted) then if(unrestricted) then
call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, & call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO, & dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else else
call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, & singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF) dipole_int_AO,dipole_int,PHF,cHF,epsHF)
end if end if
call wall_time(end_GW) call wall_time(end_GW)

2
src/QuAcK/QuAcK.f90
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@ -436,7 +436,7 @@ program QuAcK
call cpu_time(start_GF) call cpu_time(start_GF)
call GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renormGF,maxSCF_GF,thresh_GF,max_diis_GF, & call GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renormGF,maxSCF_GF,thresh_GF,max_diis_GF, &
dophBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linGF,eta_GF,regGF, & dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, & nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
call cpu_time(end_GF) call cpu_time(end_GF)