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https://github.com/pfloos/quack
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preparing BQuAcK for Mau
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44
src/QuAcK/BQuAcK.f90
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44
src/QuAcK/BQuAcK.f90
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@ -0,0 +1,44 @@
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subroutine BQuAcK(working_dir,dotest,doHFB)
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! Restricted branch of QuAcK
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implicit none
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include 'parameters.h'
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character(len=256),intent(in) :: working_dir
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logical,intent(in) :: dotest
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logical,intent(in) :: doHFB
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! Local variables
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double precision :: start_HF ,end_HF ,t_HF
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write(*,*)
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write(*,*) '******************************'
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write(*,*) '* Bogoliubov Branch of QuAcK *'
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write(*,*) '******************************'
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write(*,*)
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!-------------------!
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! Memory allocation !
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!-------------------!
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!---------------------!
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! Hartree-Fock module !
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!---------------------!
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if(doHFB) then
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call wall_time(start_HF)
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! call HFB(dotest)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for HFB = ',t_HF,' seconds'
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write(*,*)
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end if
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end subroutine
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@ -3,8 +3,8 @@ program QuAcK
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implicit none
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include 'parameters.h'
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logical :: doRQuAcK,doUQuAcK,doGQuAcK
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logical :: doRHF,doUHF,doGHF,doROHF
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logical :: doRQuAcK,doUQuAcK,doGQuAcK,doBQuAcK
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logical :: doRHF,doUHF,doGHF,doROHF,doHFB
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logical :: dostab,dosearch
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logical :: doMP2,doMP3
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logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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@ -212,6 +212,9 @@ program QuAcK
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doGQuAcK = .false.
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if(doGHF) doGQuAcK = .true.
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doBQuAcK = .false.
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if(doHFB) doBQuAcK = .true.
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!-----------------!
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! Initialize Test !
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!-----------------!
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@ -281,6 +284,13 @@ program QuAcK
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maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
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!--------------------------!
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! Bogoliubov QuAcK branch !
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!--------------------------!
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if(doBQuAcK) &
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call BQuAcK(working_dir,doGtest,doHFB)
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!-----------!
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! Stop Test !
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!-----------!
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