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https://github.com/pfloos/quack
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time QuAcK
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a03e011301
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input/basis
50
input/basis
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@ -3,7 +3,7 @@
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# MP2 MP3 MP2-F12
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# MP2 MP3 MP2-F12
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F F F
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F F F
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# CCD CCSD CCSD(T)
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# CCD CCSD CCSD(T)
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F T T
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F F F
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# CIS TDHF ADC
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# CIS TDHF ADC
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T T F
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T T F
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# GF2 GF3
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# GF2 GF3
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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 4 4 0 0
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1 72 72 0 0
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# Znuc x y z
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# Znuc x y z
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X 0.0 0.0 0.0
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X 0.0 0.0 0.0
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@ -1,7 +1,7 @@
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#! /bin/bash
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#! /bin/bash
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Lmax=2
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Lmax=6
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Mmax=4
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Mmax=6
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rs=$1
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rs=$1
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if [ $# != 1 ]
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if [ $# != 1 ]
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@ -30,6 +30,7 @@ else
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echo "Number of basis functions = " $nb
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echo "Number of basis functions = " $nb
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echo -e "# rs \n" $rs > input/sph
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echo -e "# rs \n" $rs > input/sph
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./GoSph $ne $M > Sph_${ne}_${M}.out
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./GoSph $ne $M > Sph_${ne}_${M}.out
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grep "Total CPU time for QuAcK =" Sph_${ne}_${M}.out
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done
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done
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@ -31,6 +31,7 @@ program QuAcK
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double precision,allocatable :: ERI_AO_basis(:,:,:,:),ERI_MO_basis(:,:,:,:)
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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,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:)
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double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK
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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_CCD ,end_CCD ,t_CCD
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double precision :: start_CCD ,end_CCD ,t_CCD
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@ -84,6 +85,8 @@ program QuAcK
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write(*,*) '******************************************************************************************'
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write(*,*) '******************************************************************************************'
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write(*,*)
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write(*,*)
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call cpu_time(start_QuAcK)
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! Which calculations do you want to do?
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! Which calculations do you want to do?
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call read_methods(doRHF,doUHF,doMOM, &
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call read_methods(doRHF,doUHF,doMOM, &
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@ -540,4 +543,11 @@ program QuAcK
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! End of QuAcK
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! End of QuAcK
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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call cpu_time(end_QuAcK)
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t_QuAcK = end_QuAcK - start_QuAcK
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for QuAcK = ',t_QuAcK,' seconds'
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write(*,*)
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end program QuAcK
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end program QuAcK
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