Incl sigma to change sign HFB

src/AOtoMO/anomalous_matrix_AO_basis.f90

@@ -1,4 +1,4 @@
-subroutine anomalous_matrix_AO_basis(nBas,Pa,ERI,L)
+subroutine anomalous_matrix_AO_basis(nBas,sigma,Pa,ERI,L)
 
 ! Compute anomalous L matrix in the AO basis
 
@@ -8,6 +8,7 @@ subroutine anomalous_matrix_AO_basis(nBas,Pa,ERI,L)
 ! Input variables
 
   integer,intent(in)            :: nBas
+  double precision,intent(in)   :: sigma
   double precision,intent(in)   :: Pa(nBas,nBas)
   double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas)
 
@@ -25,7 +26,7 @@ subroutine anomalous_matrix_AO_basis(nBas,Pa,ERI,L)
     do si=1,nBas
       do la=1,nBas
         do mu=1,nBas
-          L(mu,nu) = L(mu,nu) + Pa(la,si)*ERI(la,si,mu,nu)
+          L(mu,nu) = L(mu,nu) + sigma*Pa(la,si)*ERI(la,si,mu,nu)
         end do
       end do
     end do

src/HF/HFB.f90

@@ -1,6 +1,6 @@
 subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc,     & 
                nBas,nOrb,nO,S,T,V,Hc,ERI,dipole_int,X,EHFB,eHF,c,P,Panom,F,Delta, &
-               temperature)
+               temperature,sigma)
 
 ! Perform Hartree-Fock Bogoliubov calculation
 
@@ -23,7 +23,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc,
   double precision,intent(in)   :: ZNuc(nNuc)
   double precision,intent(in)   :: rNuc(nNuc,ncart)
   double precision,intent(in)   :: ENuc
-  double precision,intent(in)   :: temperature
+  double precision,intent(in)   :: temperature,sigma
   double precision,intent(in)   :: S(nBas,nBas)
   double precision,intent(in)   :: T(nBas,nBas)
   double precision,intent(in)   :: V(nBas,nBas)
@@ -175,7 +175,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc,
     
     call Hartree_matrix_AO_basis(nBas,P,ERI,J)
     call exchange_matrix_AO_basis(nBas,P,ERI,K)
-    call anomalous_matrix_AO_basis(nBas,Panom,ERI,Delta)
+    call anomalous_matrix_AO_basis(nBas,sigma,Panom,ERI,Delta)
     
     F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) - chem_pot*S(:,:)
 

src/QuAcK/BQuAcK.f90

@@ -1,6 +1,6 @@
 subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc,                                    &
                   S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift,                                  &
-                  guess_type,mix,temperature)
+                  guess_type,mix,temperature,sigma)
 
 ! Restricted branch of QuAcK
 
@@ -19,7 +19,7 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
   integer,intent(in)            :: nV
   integer,intent(in)            :: nR
   double precision,intent(in)   :: ENuc
-  double precision,intent(in)   :: temperature
+  double precision,intent(in)   :: temperature,sigma
 
   double precision,intent(in)   :: ZNuc(nNuc),rNuc(nNuc,ncart)
 
@@ -94,7 +94,7 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
     call wall_time(start_HF)
     call HFB(dotest,maxSCF_HF,thresh_HF,max_diis_HF,level_shift,nNuc,ZNuc,rNuc,ENuc, &
              nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHFB,eHF,cHF,PHF,PanomHF,  &
-             FHF,Delta,temperature)
+             FHF,Delta,temperature,sigma)
     call wall_time(end_HF)
 
     t_HF = end_HF - start_HF

src/QuAcK/QuAcK.f90

@@ -73,7 +73,7 @@ program QuAcK
 
   logical                       :: dotest,doRtest,doUtest,doGtest
 
-  double precision              :: temperature
+  double precision              :: temperature,sigma
 
   character(len=256)            :: working_dir
 
@@ -136,7 +136,8 @@ program QuAcK
                     maxSCF_GW,thresh_GW,max_diis_GW,lin_GW,eta_GW,reg_GW,TDA_W,                 &  
                     maxSCF_GT,thresh_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T,                 & 
                     doACFDT,exchange_kernel,doXBS,                                              &
-                    dophBSE,dophBSE2,doppBSE,dBSE,dTDA,temperature)
+                    dophBSE,dophBSE2,doppBSE,dBSE,dTDA,                                         &
+                    temperature,sigma)
 
 !------------------!
 ! Hardware         !
@@ -293,7 +294,7 @@ program QuAcK
   if(doBQuAcK) & 
     call BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc,                           &
                 S,T,V,Hc,X,dipole_int_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,          &
-                temperature)
+                temperature,sigma)
 
 !-----------!
 ! Stop Test !

src/QuAcK/read_options.f90

@@ -7,7 +7,8 @@ subroutine read_options(working_dir,
                         maxSCF_GW,thresh_GW,max_diis_GW,lin_GW,eta_GW,reg_GW,TDA_W,                 &
                         maxSCF_GT,thresh_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T,                 &
                         doACFDT,exchange_kernel,doXBS,                                              &
-                        dophBSE,dophBSE2,doppBSE,dBSE,dTDA,temperature)
+                        dophBSE,dophBSE2,doppBSE,dBSE,dTDA,                                         &
+                        temperature,sigma)
 
 ! Read desired methods 
 
@@ -73,6 +74,7 @@ subroutine read_options(working_dir,
   logical,intent(out)           :: dTDA
 
   double precision,intent(out)  :: temperature
+  double precision,intent(out)  :: sigma
 
 ! Local variables
 
@@ -219,12 +221,12 @@ subroutine read_options(working_dir,
       if(ans4 == 'T') dBSE     = .true.
       if(ans5 == 'F') dTDA     = .false.
 
-      ! Options for dynamical Fermi-Dirac occupancies
+      ! Options for Hartree-Fock Bogoliubov
     
       temperature  = 0d0
     
       read(1,*) 
-      read(1,*) temperature
+      read(1,*) temperature,sigma
     
     endif