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https://github.com/pfloos/quack
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CCSD under progress
This commit is contained in:
parent
5f015026e4
commit
9053823050
12
input/basis
12
input/basis
@ -1,9 +1,7 @@
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1 3
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1 2
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S 3 1.00
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S 3 1.00
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38.3600000 0.0238090
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38.4216340 0.0237660
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5.7700000 0.1548910
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5.7780300 0.1546790
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1.2400000 0.4699870
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1.2417740 0.4696300
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S 1 1.00
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S 1 1.00
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0.2976000 1.0000000
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0.2979640 1.0000000
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P 1 1.00
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1.2750000 1.0000000
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@ -1,5 +1,5 @@
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# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
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# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.0000001 T 5 1 1
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64 0.0000001 T 5 1 1
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# MP:
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# MP:
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# CIS/TDHF: singlet triplet
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# CIS/TDHF: singlet triplet
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12
input/weight
12
input/weight
@ -1,9 +1,7 @@
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1 3
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1 2
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S 3 1.00
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S 3 1.00
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38.3600000 0.0238090
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38.4216340 0.0237660
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5.7700000 0.1548910
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5.7780300 0.1546790
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1.2400000 0.4699870
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1.2417740 0.4696300
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S 1 1.00
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S 1 1.00
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0.2976000 1.0000000
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0.2979640 1.0000000
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P 1 1.00
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1.2750000 1.0000000
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@ -5,7 +5,7 @@ program MCQC
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logical :: doHF,doMOM
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logical :: doHF,doMOM
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logical :: doMP2,doMP3,doMP2F12
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logical :: doMP2,doMP3,doMP2F12
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logical :: doCC
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logical :: doCCD,doCCSD,doCCSDT
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logical :: doCIS,doTDHF,doADC
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logical :: doCIS,doTDHF,doADC
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logical :: doGF2,doGF3
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logical :: doGF2,doGF3
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logical :: doG0W0,doevGW,doqsGW
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logical :: doG0W0,doevGW,doqsGW
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@ -14,6 +14,7 @@ program MCQC
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integer :: nNuc,nBas,nBasCABS,nEl,nC,nO,nV,nR,nS
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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 :: 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 :: EcMP2(3),EcMP3,EcMP2F12(3),EcMCMP2(3),Err_EcMCMP2(3),Var_EcMCMP2(3)
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double precision :: EcCCD,EcCCSD,EcCCSDT
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double precision,allocatable :: ZNuc(:),rNuc(:,:),cHF(:,:),eHF(:),eG0W0(:),PHF(:,:)
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double precision,allocatable :: ZNuc(:),rNuc(:,:),cHF(:,:),eHF(:),eG0W0(:),PHF(:,:)
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@ -30,7 +31,9 @@ program MCQC
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double precision :: start_HF ,end_HF ,t_HF
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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_MOM ,end_MOM ,t_MOM
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double precision :: start_CC ,end_CC ,t_CC
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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_CCSDT ,end_CCSDT ,t_CCSDT
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double precision :: start_CIS ,end_CIS ,t_CIS
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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_TDHF ,end_TDHF ,t_TDHF
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double precision :: start_ADC ,end_ADC ,t_ADC
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double precision :: start_ADC ,end_ADC ,t_ADC
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@ -80,7 +83,7 @@ program MCQC
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call read_methods(doHF,doMOM, &
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call read_methods(doHF,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doMP2,doMP3,doMP2F12, &
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doCC, &
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doCCD,doCCSD,doCCSDT, &
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doCIS,doTDHF,doADC, &
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doCIS,doTDHF,doADC, &
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doGF2,doGF3, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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doG0W0,doevGW,doqsGW, &
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@ -199,6 +202,7 @@ program MCQC
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! AO to MO integral transform for post-HF methods
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! AO to MO integral transform for post-HF methods
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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call chem_to_phys_ERI(nBas,ERI_AO_basis)
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call AOtoMO_integral_transform(nBas,cHF,ERI_AO_basis,ERI_MO_basis)
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call AOtoMO_integral_transform(nBas,cHF,ERI_AO_basis,ERI_MO_basis)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -253,22 +257,50 @@ program MCQC
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write(*,*)
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write(*,*)
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endif
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endif
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Perform CC calculation
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! Perform CCD calculation
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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if(doCC) then
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if(doCCD) then
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call cpu_time(start_CC)
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call cpu_time(start_CCD)
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call CCD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF)
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call CCD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF,EcCCD)
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call cpu_time(end_CC)
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call cpu_time(end_CCD)
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t_CC = end_CC - start_CC
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t_CCD = end_CCD - start_CCD
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CC = ',t_CC,' seconds'
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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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write(*,*)
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endif
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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(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF,EcCCSD)
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call cpu_time(end_CCSD)
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if(doCCSDT) then
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call cpu_time(start_CCSDT)
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! call CCSDT(nBas,nEl,ERI_MO_basis,ENuc,ERHF,EcCCSD,eHF,cHF,EcCCSDT)
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call cpu_time(end_CCSDT)
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t_CCSDT = end_CCSDT - start_CCSDT
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for (T) = ',t_CCSDT,' seconds'
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write(*,*)
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end if
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t_CCSD = end_CCSD - start_CCSD
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCSD or CCSD(T)= ',t_CCSD,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Compute CIS excitations
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! Compute CIS excitations
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -38,11 +38,11 @@ subroutine MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
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eps = e(i) + e(j) - e(a) - e(b)
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eps = e(i) + e(j) - e(a) - e(b)
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! Secon-order ring diagram
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! Second-order ring diagram
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E2a = E2a + ERI(i,j,a,b)*ERI(i,j,a,b)/eps
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E2a = E2a + ERI(i,j,a,b)*ERI(i,j,a,b)/eps
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! Second-order exchange
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! Second-order exchange diagram
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E2b = E2b + ERI(i,j,a,b)*ERI(i,j,b,a)/eps
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E2b = E2b + ERI(i,j,a,b)*ERI(i,j,b,a)/eps
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@ -1,6 +1,6 @@
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subroutine read_methods(doHF,doMOM, &
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subroutine read_methods(doHF,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doMP2,doMP3,doMP2F12, &
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doCC, &
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doCCD,doCCSD,doCCSDT, &
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doCIS,doTDHF,doADC, &
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doCIS,doTDHF,doADC, &
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doGF2,doGF3, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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doG0W0,doevGW,doqsGW, &
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@ -14,7 +14,7 @@ subroutine read_methods(doHF,doMOM, &
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logical,intent(out) :: doHF,doMOM
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logical,intent(out) :: doHF,doMOM
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logical,intent(out) :: doMP2,doMP3,doMP2F12
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logical,intent(out) :: doMP2,doMP3,doMP2F12
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logical,intent(out) :: doCC
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logical,intent(out) :: doCCD,doCCSD,doCCSDT
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logical,intent(out) :: doCIS,doTDHF,doADC
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logical,intent(out) :: doCIS,doTDHF,doADC
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logical,intent(out) :: doGF2,doGF3
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logical,intent(out) :: doGF2,doGF3
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logical,intent(out) :: doG0W0,doevGW,doqsGW
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logical,intent(out) :: doG0W0,doevGW,doqsGW
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@ -37,7 +37,9 @@ subroutine read_methods(doHF,doMOM, &
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doMP3 = .false.
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doMP3 = .false.
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doMP2F12 = .false.
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doMP2F12 = .false.
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doCC = .false.
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doCCD = .false.
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doCCSD = .false.
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doCCSDT = .false.
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doCIS = .false.
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doCIS = .false.
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doTDHF = .false.
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doTDHF = .false.
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@ -70,8 +72,10 @@ subroutine read_methods(doHF,doMOM, &
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! Read CC methods
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! Read CC methods
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read(1,*)
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read(1,*)
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read(1,*) answer1
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read(1,*) answer1,answer2,answer3
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if(answer1 == 'T') doCC = .true.
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if(answer1 == 'T') doCCD = .true.
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if(answer2 == 'T') doCCSD = .true.
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if(answer3 == 'T') doCCSDT = .true.
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! Read excited state methods
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! Read excited state methods
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