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CCD coded
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@ -7,8 +7,8 @@
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# One-electron integrals: Ov Kin Nuc
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T T T
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# Two-electron integrals: ERI F12 Yuk Erf
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T T T T
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T F F F
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# Three-electron integrals: Type1 Type2 Type3
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T F F
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F F F
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# Four-electron integrals: Type1 Type2 Type3
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F F F
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@ -1,7 +1,9 @@
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# HF MOM
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T F
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# MP2 MP3 MP2-F12
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T F T
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T F F
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# CCD CCSD CCSD(T)
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T F F
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# CIS TDHF ADC
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F F F
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# GF2 GF3
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@ -10,4 +12,3 @@
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F F F
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# MCMP2
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F
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@ -5,6 +5,7 @@ program MCQC
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logical :: doHF,doMOM
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logical :: doMP2,doMP3,doMP2F12
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logical :: doCC
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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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@ -29,6 +30,7 @@ program MCQC
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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_CC ,end_CC ,t_CC
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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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@ -78,6 +80,7 @@ program MCQC
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call read_methods(doHF,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doCC, &
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doCIS,doTDHF,doADC, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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@ -250,6 +253,21 @@ program MCQC
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Perform CC calculation
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!------------------------------------------------------------------------
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if(doCC) then
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call cpu_time(start_CC)
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call CC(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF)
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call cpu_time(end_CC)
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t_CC = end_CC - start_CC
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CC = ',t_CC,' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute CIS excitations
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@ -121,11 +121,11 @@ subroutine MP2F12(nBas,nC,nO,nV,ERI,F12,Yuk,FC,EHF,EcMP2,c,EcMP2F12)
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write(*,'(A32)') ' MP2-F12 calculation '
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write(*,'(A32)') '-----------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 ',EcMP2
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write(*,'(A32,1X,F16.10)') ' MP2-F12 E(2) ',EcMP2F12(1)
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write(*,'(A32,1X,F16.10)') ' MP2-F12 E(3) ',EcMP2F12(2)
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write(*,'(A32,1X,F16.10)') ' MP2-F12 E(4) ',EcMP2F12(3)
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write(*,'(A32,1X,F16.10)') ' MP2-F12 E(2) ',-EcMP2F12(1)
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write(*,'(A32,1X,F16.10)') ' MP2-F12 E(3) ',-EcMP2F12(2)
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write(*,'(A32,1X,F16.10)') ' MP2-F12 E(4) ',-EcMP2F12(3)
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write(*,'(A32)') '-----------------------'
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write(*,'(A32,1X,F16.10)') ' Total ',EcMP2+EcMP2F12(1)+EcMP2F12(2)+EcMP2F12(3)
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write(*,'(A32,1X,F16.10)') ' Total ',EcMP2-EcMP2F12(1)-EcMP2F12(2)-EcMP2F12(3)
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write(*,'(A32)') '-----------------------'
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write(*,*)
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@ -1,5 +1,6 @@
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subroutine read_methods(doHF,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doCC, &
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doCIS,doTDHF,doADC, &
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doGF2,doGF3, &
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doG0W0,doevGW,doqsGW, &
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@ -13,6 +14,7 @@ subroutine read_methods(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) :: doCC
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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) :: doG0W0,doevGW,doqsGW
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@ -35,6 +37,8 @@ subroutine read_methods(doHF,doMOM, &
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doMP3 = .false.
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doMP2F12 = .false.
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doCC = .false.
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doCIS = .false.
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doTDHF = .false.
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doADC = .false.
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@ -63,6 +67,12 @@ subroutine read_methods(doHF,doMOM, &
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if(answer2 == 'T') doMP3 = .true.
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if(answer3 == 'T') doMP2F12 = .true.
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! Read CC methods
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read(1,*)
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read(1,*) answer1
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if(answer1 == 'T') doCC = .true.
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! Read excited state methods
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read(1,*)
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