mirror of
https://github.com/pfloos/quack
synced 2024-11-06 22:24:03 +01:00
clean up
This commit is contained in:
parent
60269ea3ce
commit
6b594c3585
23
input/basis
23
input/basis
@ -1,20 +1,9 @@
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1 5
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1 3
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S 6 1.00
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1264.5857000 0.0019448
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189.9368100 0.0148351
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43.1590890 0.0720906
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12.0986630 0.2371542
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3.8063232 0.4691987
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1.2728903 0.3565202
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S 3 1.00
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S 3 1.00
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3.1964631 -0.1126487
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38.3600000 0.0238090
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0.7478133 -0.2295064
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5.7700000 0.1548910
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0.2199663 1.1869167
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1.2400000 0.4699870
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S 1 1.00
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S 1 1.00
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0.0823099 1.0000000
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0.2976000 1.0000000
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P 3 1.00
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3.1964631 0.0559802
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0.7478133 0.2615506
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0.2199663 0.7939723
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P 1 1.00
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P 1 1.00
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0.0823099 1.0000000
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1.2750000 1.0000000
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@ -1,5 +1,5 @@
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# HF MOM
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# RHF UHF MOM
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T F
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F T F
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# MP2 MP3 MP2-F12
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# MP2 MP3 MP2-F12
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T T F
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T T F
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# CCD CCSD CCSD(T)
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# CCD CCSD CCSD(T)
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@ -1,4 +1,4 @@
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# nAt nEl nCore nRyd
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# nAt nEl nCore nRyd
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1 4 0 0
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1 2 0 0
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# Znuc x y z
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# Znuc x y z
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Be 0.0 0.0 0.0
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He 0.0 0.0 0.0
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23
input/weight
23
input/weight
@ -1,20 +1,9 @@
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1 5
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1 3
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S 6 1.00
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1264.5857000 0.0019448
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189.9368100 0.0148351
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43.1590890 0.0720906
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12.0986630 0.2371542
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3.8063232 0.4691987
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1.2728903 0.3565202
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S 3 1.00
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S 3 1.00
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3.1964631 -0.1126487
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38.3600000 0.0238090
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0.7478133 -0.2295064
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5.7700000 0.1548910
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0.2199663 1.1869167
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1.2400000 0.4699870
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S 1 1.00
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S 1 1.00
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0.0823099 1.0000000
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0.2976000 1.0000000
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P 3 1.00
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3.1964631 0.0559802
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0.7478133 0.2615506
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0.2199663 0.7939723
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P 1 1.00
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P 1 1.00
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0.0823099 1.0000000
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1.2750000 1.0000000
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@ -1,530 +0,0 @@
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program MCQC
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implicit none
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include 'parameters.h'
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logical :: doHF,doMOM
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logical :: doMP2,doMP3,doMP2F12
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logical :: doCCD,doCCSD,doCCSDT
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logical :: doCIS,doTDHF,doADC
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logical :: doGF2,doGF3
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logical :: doG0W0,doevGW,doqsGW
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logical :: doMCMP2,doMinMCMP2
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logical :: doeNcusp
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integer :: nNuc,nBas,nBasCABS,nEl,nC,nO,nV,nR,nS
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double precision :: ENuc,ERHF,Norm
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double precision :: EcMP2(3),EcMP3,EcMP2F12(3),EcMCMP2(3),Err_EcMCMP2(3),Var_EcMCMP2(3)
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double precision,allocatable :: ZNuc(:),rNuc(:,:),cHF(:,:),eHF(:),eG0W0(:),PHF(:,:)
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integer :: nShell
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integer,allocatable :: TotAngMomShell(:),KShell(:)
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double precision,allocatable :: CenterShell(:,:),DShell(:,:),ExpShell(:,:)
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integer :: TrialType
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double precision,allocatable :: cTrial(:),gradient(:),hessian(:,:)
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double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),X(:,:)
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double precision,allocatable :: ERI_AO_basis(:,:,:,:),ERI_MO_basis(:,:,:,:)
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double precision,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:)
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double precision :: start_HF ,end_HF ,t_HF
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double precision :: start_MOM ,end_MOM ,t_MOM
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double precision :: start_CCD ,end_CCD ,t_CCD
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double precision :: start_CCSD ,end_CCSD ,t_CCSD
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double precision :: start_CIS ,end_CIS ,t_CIS
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double precision :: start_TDHF ,end_TDHF ,t_TDHF
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double precision :: start_ADC ,end_ADC ,t_ADC
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double precision :: start_GF2 ,end_GF2 ,t_GF2
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double precision :: start_GF3 ,end_GF3 ,t_GF3
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double precision :: start_G0W0 ,end_G0W0 ,t_G0W0
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double precision :: start_evGW ,end_evGW ,t_evGW
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double precision :: start_qsGW ,end_qsGW ,t_qsGW
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double precision :: start_eNcusp ,end_eNcusp ,t_eNcusp
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double precision :: start_MP2 ,end_MP2 ,t_MP2
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double precision :: start_MP3 ,end_MP3 ,t_MP3
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double precision :: start_MP2F12 ,end_MP2F12 ,t_MP2F12
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double precision :: start_MCMP2 ,end_MCMP2 ,t_MCMP2
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double precision :: start_MinMCMP2,end_MinMCMP2,t_MinMCMP2
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integer :: maxSCF_HF,n_diis_HF
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double precision :: thresh_HF
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logical :: DIIS_HF,guess_type,ortho_type
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integer :: maxSCF_CC,n_diis_CC
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double precision :: thresh_CC
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logical :: DIIS_CC
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logical :: singlet_manifold,triplet_manifold
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integer :: maxSCF_GF,n_diis_GF,renormalization
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double precision :: thresh_GF
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logical :: DIIS_GF
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integer :: maxSCF_GW,n_diis_GW
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double precision :: thresh_GW
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logical :: DIIS_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize
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integer :: nMC,nEq,nWalk,nPrint,iSeed
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double precision :: dt
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logical :: doDrift
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! Hello World
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write(*,*)
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write(*,*) '******************************************************************************************'
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write(*,*) '* Quack Quack Quack *'
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write(*,*) '* __ __ __ __ __ __ __ __ __ *'
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write(*,*) '* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *'
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write(*,*) '* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *'
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write(*,*) '*|--------------------------------------------------------------------------------------|*'
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write(*,*) '******************************************************************************************'
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write(*,*)
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! Which calculations do you want to do?
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call read_methods(doHF,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doCCD,doCCSD,doCCSDT, &
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doCIS,doTDHF,doADC, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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doMCMP2)
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! Read options for methods
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call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
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maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
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singlet_manifold,triplet_manifold, &
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,renormalization, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize, &
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nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
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! Weird stuff
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doeNCusp = .false.
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doMinMCMP2 = .false.
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!------------------------------------------------------------------------
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! Read input information
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!------------------------------------------------------------------------
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! Read number of atoms, number of electrons of the system
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! nC = number of core orbitals
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! nO = number of occupied orbitals
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! nV = number of virtual orbitals (see below)
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! nR = number of Rydberg orbitals
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! nBas = number of basis functions (see below)
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! = nO + nV
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! nS = number of single excitation
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! = nO*nV
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call read_molecule(nNuc,nEl,nO,nC,nR)
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allocate(ZNuc(nNuc),rNuc(nNuc,3))
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! Read geometry
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call read_geometry(nNuc,ZNuc,rNuc,ENuc)
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allocate(CenterShell(maxShell,3),TotAngMomShell(maxShell),KShell(maxShell), &
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DShell(maxShell,maxK),ExpShell(maxShell,maxK))
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!------------------------------------------------------------------------
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! Read basis set information
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!------------------------------------------------------------------------
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call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
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nS = nO*nV
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!------------------------------------------------------------------------
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! Read auxiliary basis set information
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!------------------------------------------------------------------------
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! call ReadAuxBasis(nNuc,rNuc,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell)
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! Compute the number of basis functions
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! call CalcNBasis(nShell,TotAngMomShell,nA)
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! Number of virtual orbitals in complete space
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! nBasCABS = nA - nBas
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!------------------------------------------------------------------------
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! Read one- and two-electron integrals
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!------------------------------------------------------------------------
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! Memory allocation for one- and two-electron integrals
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allocate(cHF(nBas,nBas),eHF(nBas),eG0W0(nBas),PHF(nBas,nBas), &
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S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas), &
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ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas))
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! Read integrals
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call read_integrals(nBas,S,T,V,Hc,ERI_AO_basis)
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! Compute orthogonalization matrix
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call orthogonalization_matrix(ortho_type,nBas,S,X)
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!------------------------------------------------------------------------
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! Compute HF energy
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!------------------------------------------------------------------------
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if(doHF) then
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call cpu_time(start_HF)
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! call SPHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type, &
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! nBas,nEl,S,T,V,Hc,ERI_AO_basis,X,ENuc,ERHF,cHF,eHF,PHF)
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call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type, &
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nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,ERHF,cHF,eHF,PHF)
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call cpu_time(end_HF)
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t_HF = end_HF - start_HF
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for HF = ',t_HF,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Maximum overlap method
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!------------------------------------------------------------------------
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if(doMOM) then
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call cpu_time(start_MOM)
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call MOM(maxSCF_HF,thresh_HF,n_diis_HF, &
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nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,ERHF,cHF,eHF,PHF)
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call cpu_time(end_MOM)
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t_MOM = end_MOM - start_MOM
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MOM = ',t_MOM,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! AO to MO integral transform for post-HF methods
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!------------------------------------------------------------------------
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call AOtoMO_integral_transform(nBas,cHF,ERI_AO_basis,ERI_MO_basis)
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!------------------------------------------------------------------------
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! Compute MP2 energy
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!------------------------------------------------------------------------
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if(doMP2) then
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call cpu_time(start_MP2)
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! call SPMP2(nBas,nC,nEl,nBas-nEl,nR,ERI_MO_basis,ENuc,ERHF,eHF,EcMP2)
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call MP2(nBas,nC,nO,nV,nR,ERI_MO_basis,ENuc,ERHF,eHF,EcMP2)
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call cpu_time(end_MP2)
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t_MP2 = end_MP2 - start_MP2
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP2,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute MP3 energy
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!------------------------------------------------------------------------
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if(doMP3) then
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call cpu_time(start_MP3)
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call MP3(nBas,nEl,ERI_MO_basis,eHF,ENuc,ERHF)
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call cpu_time(end_MP3)
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t_MP3 = end_MP3 - start_MP3
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP3 = ',t_MP3,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute MP2-F12 energy
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!------------------------------------------------------------------------
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if(doMP2F12) then
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call cpu_time(start_MP2F12)
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! Memory allocation for one- and two-electron integrals
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allocate(F12(nBas,nBas,nBas,nBas),Yuk(nBas,nBas,nBas,nBas),FC(nBas,nBas,nBas,nBas,nBas,nBas))
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! Read integrals
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call read_F12_integrals(nBas,S,ERI_AO_basis,F12,Yuk,FC)
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call MP2F12(nBas,nC,nO,nV,ERI_AO_basis,F12,Yuk,FC,ERHF,eHF,cHF)
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call cpu_time(end_MP2F12)
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t_MP2F12 = end_MP2F12 - start_MP2F12
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2-F12 = ',t_MP2F12,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Perform CCD calculation
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!------------------------------------------------------------------------
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if(doCCD) then
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call cpu_time(start_CCD)
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call CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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t_CCD = end_CCD - start_CCD
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCD = ',t_CCD,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Perform CCSD or CCSD(T) calculation
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!------------------------------------------------------------------------
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if(doCCSD) then
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call cpu_time(start_CCSD)
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call CCSD(maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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|
||||||
call cpu_time(end_CCSD)
|
|
||||||
|
|
||||||
t_CCSD = end_CCSD - start_CCSD
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CCSD,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute CIS excitations
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doCIS) then
|
|
||||||
|
|
||||||
call cpu_time(start_CIS)
|
|
||||||
call CIS(singlet_manifold,triplet_manifold, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eHF)
|
|
||||||
call cpu_time(end_CIS)
|
|
||||||
|
|
||||||
t_CIS = end_CIS - start_CIS
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CIS = ',t_CIS,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute TDHF excitations
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doTDHF) then
|
|
||||||
|
|
||||||
call cpu_time(start_TDHF)
|
|
||||||
call TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eHF)
|
|
||||||
! call SPTDHF(singlet_manifold,triplet_manifold,nBas,nC,nEl,nBas-nEl,nR,nEl*(nBas-nEl),ERI_MO_basis,eHF)
|
|
||||||
call cpu_time(end_TDHF)
|
|
||||||
|
|
||||||
t_TDHF = end_TDHF - start_TDHF
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for TDHF = ',t_TDHF,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute ADC excitations
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doADC) then
|
|
||||||
|
|
||||||
call cpu_time(start_ADC)
|
|
||||||
call ADC(singlet_manifold,triplet_manifold,maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,eHF,ERI_MO_basis)
|
|
||||||
call cpu_time(end_ADC)
|
|
||||||
|
|
||||||
t_ADC = end_ADC - start_ADC
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ADC = ',t_ADC,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute GF2 electronic binding energies
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doGF2) then
|
|
||||||
|
|
||||||
call cpu_time(start_GF2)
|
|
||||||
! call GF2(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
|
|
||||||
call GF2_diag(maxSCF_GF,thresh_GF,n_diis_GF,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
|
|
||||||
call cpu_time(end_GF2)
|
|
||||||
|
|
||||||
t_GF2 = end_GF2 - start_GF2
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF2,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute GF3 electronic binding energies
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doGF3) then
|
|
||||||
|
|
||||||
call cpu_time(start_GF3)
|
|
||||||
call GF3_diag(maxSCF_GF,thresh_GF,n_diis_GF,renormalization,nBas,nC,nO,nV,nR,ERI_MO_basis,eHF)
|
|
||||||
call cpu_time(end_GF3)
|
|
||||||
|
|
||||||
t_GF3 = end_GF3 - start_GF3
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF3,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform G0W0 calculatiom
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
eG0W0(:) = eHF(:)
|
|
||||||
|
|
||||||
if(doG0W0) then
|
|
||||||
|
|
||||||
call cpu_time(start_G0W0)
|
|
||||||
call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,PHF,ERI_AO_basis,ERI_MO_basis,cHF,eHF,eG0W0)
|
|
||||||
call cpu_time(end_G0W0)
|
|
||||||
|
|
||||||
t_G0W0 = end_G0W0 - start_G0W0
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0W0 = ',t_G0W0,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform evGW calculation
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doevGW) then
|
|
||||||
|
|
||||||
call cpu_time(start_evGW)
|
|
||||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW, &
|
|
||||||
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,linearize, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eHF)
|
|
||||||
call cpu_time(end_evGW)
|
|
||||||
|
|
||||||
t_evGW = end_evGW - start_evGW
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for evGW = ',t_evGW,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Perform qsGW calculation
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doqsGW) then
|
|
||||||
|
|
||||||
call cpu_time(start_qsGW)
|
|
||||||
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW, &
|
|
||||||
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold, &
|
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
|
|
||||||
call cpu_time(end_qsGW)
|
|
||||||
|
|
||||||
t_qsGW = end_qsGW - start_qsGW
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_qsGW,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute e-N cusp dressing
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
if(doeNcusp) then
|
|
||||||
|
|
||||||
call cpu_time(start_eNcusp)
|
|
||||||
! call eNcusp()
|
|
||||||
call cpu_time(end_eNcusp)
|
|
||||||
|
|
||||||
t_eNcusp = end_eNcusp - start_eNcusp
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for e-N cusp dressing = ',t_eNcusp,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Information for Monte Carlo calculations
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doMCMP2 .or. doMinMCMP2) then
|
|
||||||
|
|
||||||
! Print simulation details
|
|
||||||
|
|
||||||
write(*,'(A32)') '----------------------'
|
|
||||||
write(*,'(A32,1X,I16)') 'Number of Monte Carlo steps',nMC
|
|
||||||
write(*,'(A32,1X,I16)') 'Number of equilibration steps',nEq
|
|
||||||
write(*,'(A32,1X,I16)') 'Number of walkers',nWalk
|
|
||||||
write(*,'(A32,1X,F16.10)') 'Initial time step',dt
|
|
||||||
write(*,'(A32,1X,I16)') 'Frequency of ouput',nPrint
|
|
||||||
write(*,'(A32,1X,I16)') 'Seed for random number generator',iSeed
|
|
||||||
write(*,'(A32)') '----------------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
! Initialize random number generator
|
|
||||||
|
|
||||||
call initialize_random_generator(iSeed)
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Type of weight function
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! TrialType = 0 => HF density
|
|
||||||
! TrialType = 1 => Custom one-electron function
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
TrialType = 0
|
|
||||||
allocate(cTrial(nBas),gradient(nBas),hessian(nBas,nBas))
|
|
||||||
|
|
||||||
endif
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute MC-MP2 energy
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doMCMP2) then
|
|
||||||
|
|
||||||
call cpu_time(start_MCMP2)
|
|
||||||
call MCMP2(doDrift,nBas,nC,nO,nV,cHF,eHF,EcMP2, &
|
|
||||||
nMC,nEq,nWalk,dt,nPrint, &
|
|
||||||
nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
|
||||||
Norm,EcMCMP2,Err_EcMCMP2,Var_EcMCMP2)
|
|
||||||
! call MCMP2(.false.,doDrift,nBas,nEl,nC,nO,nV,cHF,eHF,EcMP2, &
|
|
||||||
! nMC,nEq,nWalk,dt,nPrint, &
|
|
||||||
! nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
|
||||||
! TrialType,Norm,cTrial,gradient,hessian, &
|
|
||||||
! EcMCMP2,Err_EcMCMP2,Var_EcMCMP2)
|
|
||||||
call cpu_time(end_MCMP2)
|
|
||||||
|
|
||||||
t_MCMP2 = end_MCMP2 - start_MCMP2
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MC-MP2 = ',t_MCMP2,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Minimize MC-MP2 variance
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
if(doMinMCMP2) then
|
|
||||||
|
|
||||||
call cpu_time(start_MinMCMP2)
|
|
||||||
! call MinMCMP2(nBas,nEl,nC,nO,nV,cHF,eHF,EcMP2, &
|
|
||||||
! nMC,nEq,nWalk,dt,nPrint, &
|
|
||||||
! nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
|
||||||
! TrialType,Norm,cTrial,gradient,hessian)
|
|
||||||
call cpu_time(end_MinMCMP2)
|
|
||||||
|
|
||||||
t_MinMCMP2 = end_MinMCMP2 - start_MinMCMP2
|
|
||||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MC-MP2 variance minimization = ',t_MinMCMP2,' seconds'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! End of MCQC
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
end program MCQC
|
|
||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,nV,S,T,V,Hc,ERI,X,ENuc,EUHF)
|
subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUHF)
|
||||||
|
|
||||||
! Perform unrestricted Hartree-Fock calculation
|
! Perform unrestricted Hartree-Fock calculation
|
||||||
|
|
||||||
@ -13,7 +13,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,nV,S,T,V,Hc,ERI,X,ENuc,
|
|||||||
double precision,intent(in) :: thresh
|
double precision,intent(in) :: thresh
|
||||||
integer,intent(in) :: nBas
|
integer,intent(in) :: nBas
|
||||||
|
|
||||||
integer,intent(in) :: nO(nspin),nV(nspin)
|
integer,intent(in) :: nO(nspin)
|
||||||
double precision,intent(in) :: S(nBas,nBas)
|
double precision,intent(in) :: S(nBas,nBas)
|
||||||
double precision,intent(in) :: T(nBas,nBas)
|
double precision,intent(in) :: T(nBas,nBas)
|
||||||
double precision,intent(in) :: V(nBas,nBas)
|
double precision,intent(in) :: V(nBas,nBas)
|
||||||
@ -102,8 +102,8 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,nV,S,T,V,Hc,ERI,X,ENuc,
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'------------------------------------------------------------------------------------------'
|
write(*,*)'------------------------------------------------------------------------------------------'
|
||||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
'|','#','|','E(KS)','|','Ex(KS)','|','Ec(KS)','|','Conv','|','nEl','|'
|
'|','#','|','E(KS)','|','Ex(KS)','|','Ec(KS)','|','Conv','|'
|
||||||
write(*,*)'------------------------------------------------------------------------------------------'
|
write(*,*)'------------------------------------------------------------------------------------------'
|
||||||
|
|
||||||
do while(conv > thresh .and. nSCF < maxSCF)
|
do while(conv > thresh .and. nSCF < maxSCF)
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine read_methods(doHF,doMOM, &
|
subroutine read_methods(doRHF,doUHF,doMOM, &
|
||||||
doMP2,doMP3,doMP2F12, &
|
doMP2,doMP3,doMP2F12, &
|
||||||
doCCD,doCCSD,doCCSDT, &
|
doCCD,doCCSD,doCCSDT, &
|
||||||
doCIS,doTDHF,doADC, &
|
doCIS,doTDHF,doADC, &
|
||||||
@ -12,7 +12,7 @@ subroutine read_methods(doHF,doMOM, &
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
logical,intent(out) :: doHF,doMOM
|
logical,intent(out) :: doRHF,doUHF,doMOM
|
||||||
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
||||||
logical,intent(out) :: doCCD,doCCSD,doCCSDT
|
logical,intent(out) :: doCCD,doCCSD,doCCSDT
|
||||||
logical,intent(out) :: doCIS,doTDHF,doADC
|
logical,intent(out) :: doCIS,doTDHF,doADC
|
||||||
@ -30,7 +30,8 @@ subroutine read_methods(doHF,doMOM, &
|
|||||||
|
|
||||||
! Set all the booleans to false
|
! Set all the booleans to false
|
||||||
|
|
||||||
doHF = .false.
|
doRHF = .false.
|
||||||
|
doUHF = .false.
|
||||||
doMOM = .false.
|
doMOM = .false.
|
||||||
|
|
||||||
doMP2 = .false.
|
doMP2 = .false.
|
||||||
@ -57,9 +58,10 @@ subroutine read_methods(doHF,doMOM, &
|
|||||||
! Read mean-field methods
|
! Read mean-field methods
|
||||||
|
|
||||||
read(1,*)
|
read(1,*)
|
||||||
read(1,*) answer1,answer2
|
read(1,*) answer1,answer2,answer3
|
||||||
if(answer1 == 'T') doHF = .true.
|
if(answer1 == 'T') doRHF = .true.
|
||||||
if(answer2 == 'T') doMOM = .true.
|
if(answer2 == 'T') doUHF = .true.
|
||||||
|
if(answer3 == 'T') doMOM = .true.
|
||||||
|
|
||||||
! Read MPn methods
|
! Read MPn methods
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user