regularized GW

input/methods

@@ -1,7 +1,7 @@
 # RHF UHF KS MOM 
-   F   T   F  F   
+   T   F   F  F   
 # MP2* MP3 MP2-F12
-  T   F   F
+  F   F   F
 # CCD pCCD DCD CCSD CCSD(T) 
   F   F    F   F    F
 # drCCD rCCD crCCD lCCD
@@ -9,11 +9,11 @@
 # CIS* CIS(D) CID CISD FCI
   F    F      F   F    F
 # RPA* RPAx* crRPA ppRPA 
-  F    F     F      T    
+  F    F     F      F    
 # G0F2* evGF2* qsGF2* G0F3 evGF3
   F     F       F      F    F
 # G0W0* evGW* qsGW* ufG0W0 ufGW
-  F    F    F       F      F
+  F    F    T       F      F
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2

input/options

@@ -9,7 +9,7 @@
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm 
        256  0.00001 T    5      T    0.00367493  3      
 # GW/GT: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 
-         256   0.00001   T    15     T   0.00367493 F      F     F     F   F  
+         256   0.00001   T    5     T   0.0 F      F     F     F   F  
 # ACFDT: AC Kx  XBS
          F  F   F
 # BSE: BSE dBSE dTDA evDyn

src/MBPT/evGW.f90

@@ -161,11 +161,13 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
 
     if(G0W) then
 
+!     call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
       call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
       call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
 
     else 
 
+!     call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
       call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
       call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
 

src/MBPT/qsGW.f90

@@ -192,11 +192,13 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
 
     if(G0W) then
 
+!     call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
       call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
       call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
 
      else
 
+!     call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
       call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
       call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
 

src/MBPT/regularized_self_energy_correlation.f90

@@ -0,0 +1,126 @@
+subroutine regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
+
+! Compute correlation part of the regularized self-energy
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  logical,intent(in)            :: COHSEX
+  double precision,intent(in)   :: eta
+  integer,intent(in)            :: nBas,nC,nO,nV,nR,nS
+  double precision,intent(in)   :: e(nBas)
+  double precision,intent(in)   :: Omega(nS)
+  double precision,intent(in)   :: rho(nBas,nBas,nS)
+
+! Local variables
+
+  integer                       :: i,j,a,b
+  integer                       :: p,q,r
+  integer                       :: jb
+  double precision              :: eps
+
+  double precision              :: kappa
+  double precision              :: fk
+
+! Output variables
+
+  double precision,intent(out)  :: SigC(nBas,nBas)
+  double precision,intent(out)  :: EcGM
+
+! Initialize 
+
+  SigC(:,:) = 0d0
+
+!---------------------------------------------!
+! Parameters for regularized MP2 calculations !
+!---------------------------------------------!
+
+  kappa = 1.1d0
+
+!-----------------------------!
+! COHSEX static approximation !
+!-----------------------------!
+
+  if(COHSEX) then
+
+   ! COHSEX: SEX of the COHSEX correlation self-energy
+
+    do p=nC+1,nBas-nR
+      do q=nC+1,nBas-nR
+        do i=nC+1,nO
+          do jb=1,nS
+            SigC(p,q) = SigC(p,q) + 4d0*rho(p,i,jb)*rho(q,i,jb)/Omega(jb)
+          end do
+        end do
+      end do
+    end do
+ 
+    ! COHSEX: COH part of the COHSEX correlation self-energy
+ 
+    do p=nC+1,nBas-nR
+      do q=nC+1,nBas-nR
+        do r=nC+1,nBas-nR
+          do jb=1,nS
+            SigC(p,q) = SigC(p,q) - 2d0*rho(p,r,jb)*rho(q,r,jb)/Omega(jb)
+          end do
+        end do
+      end do
+    end do
+
+    EcGM = 0d0
+    do i=nC+1,nO
+      EcGM = EcGM + 0.5d0*SigC(i,i)
+    end do
+
+  else
+
+!----------------!
+! GW self-energy !
+!----------------!
+
+  ! Occupied part of the correlation self-energy
+
+    do p=nC+1,nBas-nR
+      do q=nC+1,nBas-nR
+        do i=nC+1,nO
+          do jb=1,nS
+            eps = e(p) - e(i) + Omega(jb)
+            fk  = (1d0 - exp(-kappa*abs(eps)))**2/eps
+            SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,jb)*rho(q,i,jb)*fk
+          end do
+        end do
+      end do
+    end do
+ 
+    ! Virtual part of the correlation self-energy
+ 
+    do p=nC+1,nBas-nR
+      do q=nC+1,nBas-nR
+        do a=nO+1,nBas-nR
+          do jb=1,nS
+            eps = e(p) - e(a) - Omega(jb)
+            fk  = (1d0 - exp(-kappa*abs(eps)))**2/eps
+            SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,jb)*rho(q,a,jb)*fk
+          end do
+        end do
+      end do
+    end do
+
+    ! GM correlation energy
+
+    EcGM = 0d0
+    do i=nC+1,nO
+      do a=nO+1,nBas-nR
+        do jb=1,nS
+          eps = e(a) - e(i) + Omega(jb)
+          fk  = (1d0 - exp(-kappa*abs(eps)))**2/eps
+          EcGM = EcGM - 4d0*rho(a,i,jb)**2*fk
+        end do
+      end do
+    end do
+
+  end if
+
+end subroutine regularized_self_energy_correlation

src/MBPT/regularized_self_energy_correlation_diag.f90

@@ -88,7 +88,7 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
       do i=nC+1,nO
         do jb=1,nS
           eps = e(p) - e(i) + Omega(jb)
-          fk  = (1d0 - exp(-kappa*eps))**2/eps
+          fk  = (1d0 - exp(-kappa*abs(eps)))**2/eps
           SigC(p) = SigC(p) + 2d0*rho(p,i,jb)**2*fk
         end do
       end do
@@ -100,7 +100,7 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
       do a=nO+1,nBas-nR
         do jb=1,nS
           eps = e(p) - e(a) - Omega(jb)
-          fk  = (1d0 - exp(-kappa*eps))**2/eps
+          fk  = (1d0 - exp(-kappa*abs(eps)))**2/eps
           SigC(p) = SigC(p) + 2d0*rho(p,a,jb)**2*fk
         end do
       end do
@@ -113,7 +113,7 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
       do a=nO+1,nBas-nR
         do jb=1,nS
           eps = e(a) - e(i) + Omega(jb)
-          fk  = (1d0 - exp(-kappa*eps))**2/eps
+          fk  = (1d0 - exp(-kappa*abs(eps)))**2/eps
           EcGM = EcGM - 4d0*rho(a,i,jb)**2*fk
         end do
       end do