PTEROSOR/QuAcK
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preparing BQuAcK for Mau

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This commit is contained in:
Pierre-Francois Loos 2025-01-20 11:27:36 +01:00
parent 0730247488
commit ad1888b021
2 changed files with 56 additions and 2 deletions
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44
src/QuAcK/BQuAcK.f90 Normal file
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@ -0,0 +1,44 @@
subroutine BQuAcK(working_dir,dotest,doHFB)
! Restricted branch of QuAcK
implicit none
include 'parameters.h'
character(len=256),intent(in) :: working_dir
logical,intent(in) :: dotest
logical,intent(in) :: doHFB
! Local variables
double precision :: start_HF ,end_HF ,t_HF
write(*,*)
write(*,*) '******************************'
write(*,*) '* Bogoliubov Branch of QuAcK *'
write(*,*) '******************************'
write(*,*)
!-------------------!
! Memory allocation !
!-------------------!
!---------------------!
! Hartree-Fock module !
!---------------------!
if(doHFB) then
call wall_time(start_HF)
! call HFB(dotest)
call wall_time(end_HF)
t_HF = end_HF - start_HF
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for HFB = ',t_HF,' seconds'
write(*,*)
end if
end subroutine

14
src/QuAcK/QuAcK.f90
View File

@ -3,8 +3,8 @@ program QuAcK
implicit none
include 'parameters.h'
logical :: doRQuAcK,doUQuAcK,doGQuAcK
logical :: doRHF,doUHF,doGHF,doROHF
logical :: doRQuAcK,doUQuAcK,doGQuAcK,doBQuAcK
logical :: doRHF,doUHF,doGHF,doROHF,doHFB
logical :: dostab,dosearch
logical :: doMP2,doMP3
logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
@ -212,6 +212,9 @@ program QuAcK
doGQuAcK = .false.
if(doGHF) doGQuAcK = .true.
doBQuAcK = .false.
if(doHFB) doBQuAcK = .true.
!-----------------!
! Initialize Test !
!-----------------!
@ -281,6 +284,13 @@ program QuAcK
maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
!--------------------------!
! Bogoliubov QuAcK branch !
!--------------------------!
if(doBQuAcK) &
call BQuAcK(working_dir,doGtest,doHFB)
!-----------!
! Stop Test !
!-----------!