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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
View File

@ -1,5 +1,5 @@
# RHF UHF RMOM UMOM KS
F T F F F
T F F F F
# MP2* MP3
F F
# CCD pCCD DCD CCSD CCSD(T)
@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD FCI
F F F F F
# phRPA* phRPAx* crRPA ppRPA
T T T T
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# 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
F F F F F F
# * unrestricted version available

7
src/GF/GF.f90
View File

@ -1,6 +1,6 @@
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, &
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, &
subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,thresh,max_diis, &
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, &
dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
! Green's function module
@ -22,6 +22,7 @@ subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,t
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
logical,intent(in) :: dophBSE
logical,intent(in) :: doppBSE
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA

45
src/GT/GT.f90
View File

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

25
src/GW/GW.f90
View File

@ -83,7 +83,7 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
call wall_time(start_GW)
if(unrestricted) then
call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
call UG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,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,PHF,cHF,epsHF)
else
@ -106,14 +106,12 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
call wall_time(start_GW)
if(unrestricted) then
call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
dBSE,dTDA,spin_conserved,spin_flip,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, &
call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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, &
PHF,cHF,epsHF)
else
call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linearize,eta,regularize, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
end if
call wall_time(end_GW)
@ -131,14 +129,13 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
call wall_time(start_GW)
if(unrestricted) then
call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
dBSE,dTDA,spin_conserved,spin_flip,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,dipole_int_AO, &
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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, &
dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else
call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,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,PHF,cHF,epsHF)
call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,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,PHF,cHF,epsHF)
end if
call wall_time(end_GW)

14
src/QuAcK/QuAcK.f90
View File

@ -436,7 +436,7 @@ program QuAcK
call cpu_time(start_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, &
dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
call cpu_time(end_GF)
@ -456,10 +456,10 @@ program QuAcK
if(doGW) then
call cpu_time(start_GW)
call GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, &
call GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
linGW,eta_GW,regGW,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, &
linGW,eta_GW,regGW,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)
call cpu_time(end_GW)
@ -478,10 +478,10 @@ program QuAcK
if(doGT) then
call cpu_time(start_GT)
call GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted,maxSCF_GT,thresh_GT,max_diis_GT,doACFDT, &
call GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted,maxSCF_GT,thresh_GT,max_diis_GT,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip, &
linGT,eta_GT,regGT,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, &
linGT,eta_GT,regGT,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)
call cpu_time(end_GT)