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unrestricted boolean in QuAcK

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This commit is contained in:
Pierre-Francois Loos 2022-01-02 17:14:10 +01:00
parent c7d353de18
commit 3cf1159cf0
2 changed files with 68 additions and 16 deletions
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6
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -9,13 +9,13 @@
# 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 # RPA* RPAx* crRPA ppRPA
F F F 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* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F T F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

78
src/QuAcK/QuAcK.f90
View File

@ -707,6 +707,7 @@ program QuAcK
if(doCIS) then if(doCIS) then
call cpu_time(start_CIS) call cpu_time(start_CIS)
if(unrestricted) then if(unrestricted) then
call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb, & call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb, &
@ -717,6 +718,7 @@ program QuAcK
call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF) call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF)
end if end if
call cpu_time(end_CIS) call cpu_time(end_CIS)
t_CIS = end_CIS - start_CIS t_CIS = end_CIS - start_CIS
@ -830,6 +832,7 @@ program QuAcK
if(doppRPA) then if(doppRPA) then
call cpu_time(start_RPA) call cpu_time(start_RPA)
if(unrestricted) then if(unrestricted) then
call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,eHF) call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,eHF)
@ -839,6 +842,7 @@ program QuAcK
call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF) call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
end if end if
call cpu_time(end_RPA) call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA t_RPA = end_RPA - start_RPA
@ -959,7 +963,17 @@ program QuAcK
if(doG0F3) then if(doG0F3) then
call cpu_time(start_GF3) call cpu_time(start_GF3)
call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF)
if(unrestricted) then
print*,'!!! G0F3 NYI at the unrestricted level !!!'
else
call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF)
end if
call cpu_time(end_GF3) call cpu_time(end_GF3)
t_GF3 = end_GF3 - start_GF3 t_GF3 = end_GF3 - start_GF3
@ -975,7 +989,17 @@ program QuAcK
if(doevGF3) then if(doevGF3) then
call cpu_time(start_GF3) call cpu_time(start_GF3)
call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF)
if(unrestricted) then
print*,'!!! evGF3 NYI at the unrestricted level !!!'
else
call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF)
end if
call cpu_time(end_GF3) call cpu_time(end_GF3)
t_GF3 = end_GF3 - start_GF3 t_GF3 = end_GF3 - start_GF3
@ -1122,9 +1146,19 @@ program QuAcK
if(doG0T0) then if(doG0T0) then
call cpu_time(start_G0T0) call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, & if(unrestricted) then
PHF,cHF,eHF,Vxc,eG0T0)
print*,'!!! G0T0 NYI at the unrestricted level !!!'
else
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,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_G0T0) call cpu_time(end_G0T0)
t_G0T0 = end_G0T0 - start_G0T0 t_G0T0 = end_G0T0 - start_G0T0
@ -1140,10 +1174,20 @@ program QuAcK
if(doevGT) then if(doevGT) then
call cpu_time(start_evGT) call cpu_time(start_evGT)
call evGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, & if(unrestricted) then
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
PHF,cHF,eHF,Vxc,eG0T0) print*,'!!! evGT NYI at the unrestricted level !!!'
else
call evGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
BSE,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)
end if
call cpu_time(end_evGT) call cpu_time(end_evGT)
t_evGT = end_evGT - start_evGT t_evGT = end_evGT - start_evGT
@ -1160,10 +1204,18 @@ program QuAcK
call cpu_time(start_qsGT) call cpu_time(start_qsGT)
call qsGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & if(unrestricted) then
BSE,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, & print*,'!!! qsGT NYI at the unrestricted level !!!'
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
else
call qsGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
BSE,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
call cpu_time(end_qsGT) call cpu_time(end_qsGT)