Merge branch 'master' of github.com:pfloos/QuAcK

Author: marm314

src/GW/CVSUGW.f90

@@ -0,0 +1,55 @@
+double precision function CVS_SRG_UGW_Re_SigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho)
+
+! Compute diagonal of the correlation part of the self-energy
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  integer,intent(in)            :: p
+  double precision,intent(in)   :: w
+  double precision,intent(in)   :: s
+  integer,intent(in)            :: nBas
+  integer,intent(in)            :: nC
+  integer,intent(in)            :: nO
+  integer,intent(in)            :: nV
+  integer,intent(in)            :: nR
+  integer,intent(in)            :: nS
+  double precision,intent(in)   :: e(nBas)
+  double precision,intent(in)   :: Om(nS)
+  double precision,intent(in)   :: rho(nBas,nBas,nS)
+  integer,intent(in)            :: nCVS,nFC
+  integer,intent(in)            :: occupations(nO-nFC)
+  integer,intent(in)            :: virtuals(nBas-nO)
+
+! Local variables
+
+  integer                       :: i,a,m
+  double precision              :: Dpim,Dpam
+
+! Initialize 
+
+  CVS_SRG_UGW_Re_SigC = 0d0
+
+! Occupied part of the correlation self-energy
+
+  do i=1,nO-nFC
+    do m=1,nS
+      Dpim = w - e(occupations(i)) + Om(m)
+      CVS_SRG_UGW_Re_SigC = CVS_SRG_UGW_Re_SigC &
+                      + rho(p,occupations(i),m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim
+    end do
+  end do
+
+! Virtual part of the correlation self-energy
+
+  do a=nCVS+1,nBas-nO
+    do m=1,nS
+      Dpam = w - e(virtuals(a)) - Om(m)
+      CVS_SRG_UGW_Re_SigC = CVS_SRG_UGW_Re_SigC & 
+                      + rho(p,virtuals(a),m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam
+    end do
+  end do
+
+end function 

src/GW/CVS_SRG_UGW_Re_SigC.f90

@@ -0,0 +1,55 @@
+double precision function CVS_SRG_UGW_Re_dSigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho)
+
+! Compute the derivative of the correlation part of the self-energy
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  integer,intent(in)            :: p
+  double precision,intent(in)   :: w
+  double precision,intent(in)   :: s
+  integer,intent(in)            :: nBas
+  integer,intent(in)            :: nC
+  integer,intent(in)            :: nO
+  integer,intent(in)            :: nV
+  integer,intent(in)            :: nR
+  integer,intent(in)            :: nS
+  double precision,intent(in)   :: e(nBas)
+  double precision,intent(in)   :: Om(nS)
+  double precision,intent(in)   :: rho(nBas,nBas,nS)
+  integer,intent(in)            :: nCVS,nFC
+  integer,intent(in)            :: occupations(nO-nFC)
+  integer,intent(in)            :: virtuals(nBas-nO)
+
+! Local variables
+
+  integer                       :: i,a,m
+  double precision              :: Dpim,Dpam
+
+! Initialize 
+
+  CVS_SRG_UGW_Re_dSigC = 0d0
+
+! Occupied part of the correlation self-energy
+
+  do i=1,nO-nFC
+    do m=1,nS
+      Dpim = w - e(occupations(i)) + Om(m)
+      CVS_SRG_UGW_Re_dSigC = CVS_SRG_UGW_Re_dSigC &
+                       - rho(p,occupations(i),m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim**2
+    end do
+  end do
+
+! Virtual part of the correlation self-energy
+
+  do a=nCVS+1,nBas-nO
+    do m=1,nS
+      Dpam = w - e(virtuals(a)) - Om(m)
+      CVS_SRG_UGW_Re_dSigC = CVS_SRG_UGW_Re_dSigC & 
+                       - rho(p,virtuals(a),m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam**2
+    end do
+  end do
+
+end function