preparing BQuAcK for Mau

src/QuAcK/BQuAcK.f90

@@ -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

src/QuAcK/QuAcK.f90

@@ -3,8 +3,8 @@ program QuAcK
   implicit none
   include 'parameters.h'
 
-  logical                       :: doRQuAcK,doUQuAcK,doGQuAcK
+  logical                       :: doRQuAcK,doUQuAcK,doGQuAcK,doBQuAcK
-  logical                       :: doRHF,doUHF,doGHF,doROHF
+  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 !
 !-----------!