pp-RPA starting to be OK

input/methods

@@ -1,11 +1,11 @@
 # RHF UHF MOM
   T   F   F
 # MP2 MP3 MP2-F12
-  T   F   F
+  F   F   F
 # CCD CCSD CCSD(T)
   F   F    F
 # CIS TDHF ppRPA ADC
-  F   T    T     F
+  F   F    T     F
 # GF2 GF3
   F   F
 # G0W0 evGW qsGW

src/QuAcK/QuAcK.f90

@@ -344,7 +344,9 @@ program QuAcK
   if(doCCD) then
 
     call cpu_time(start_CCD)
-    call CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
+!   call ring_CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
+    call ladder_CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
+!   call CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
     call cpu_time(end_CCD)
 
     t_CCD = end_CCD - start_CCD

src/QuAcK/linear_response_pp.f90

@@ -69,11 +69,11 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
 ! Diagonalize the p-h matrix
 
   Z(:,:) = M(:,:)
-  call diagonalize_matrix(nOO+nVV,Z(:,:),Omega(:))
+  call diagonalize_general_matrix(nOO+nVV,M(:,:),Omega(:),Z(:,:))
 
-! write(*,*) 'pp-RPA excitation energies'
-! call matout(nOO+nVV,1,Omega(:))
-! write(*,*) 
+  write(*,*) 'pp-RPA excitation energies'
+  call matout(nOO+nVV,1,Omega(:))
+  write(*,*) 
 
 ! Split the various quantities in p-p and h-h parts
 

src/utils/wrap_lapack.f90

@@ -1,34 +1,3 @@
-!subroutine eigenvalues_non_symmetric_matrix(N,A,e)
-!
-!! Diagonalize a square matrix
-!
-!  implicit none
-!
-!! Input variables
-!
-!  integer,intent(in)            :: N
-!  double precision,intent(inout):: A(N,N)
-!  double precision,intent(out)  :: e(N)
-!
-!! Local variables
-!
-!  integer                       :: lwork,info
-!  double precision,allocatable  :: work(:)
-!
-!! Memory allocation
-!
-!  allocate(eRe(N),eIm(N),work(3*N))
-!  lwork = size(work)
-!
-!  call DGEEV('N','N',N,A,N, eRe, eIm, 0d0,1, VR,LDVR, WORK, LWORK, INFO )
-!
-!  if(info /= 0) then 
-!    print*,'Problem in diagonalize_matrix (dseev)!!'
-!    stop
-!  endif
-!
-!end subroutine eigenvalues_non_symmetric_matrix
-
 !subroutine diagonalize_matrix_lowest(N,M,A,e)
 !
 !! Diagonalize a square matrix but only provide the M lowest eigenvalues/eigenvectors
@@ -61,6 +30,37 @@
 !
 !end subroutine diagonalize_matrix_lowest
 
+subroutine diagonalize_general_matrix(N,A,e,X)
+
+! Diagonalize a non-symmetric square matrix
+
+  implicit none
+
+! Input variables
+
+  integer,intent(in)            :: N
+  double precision,intent(inout):: A(N,N)
+  double precision,intent(out)  :: X(N,N)
+  double precision,intent(out)  :: e(N)
+
+! Local variables
+
+  integer                       :: lwork,info
+  double precision,allocatable  :: work(:),WI(:),VL(:,:)
+
+! Memory allocation
+
+  lwork = 4*N
+  allocate(WI(N),VL(N,N),work(lwork))
+
+  call dgeev('V','V',N,A,N,e,WI,VL,N,X,N,work,lwork,info)
+ 
+  if(info /= 0) then 
+    print*,'Problem in diagonalize_matrix (dgeev)!!'
+  endif
+
+end subroutine diagonalize_general_matrix
+
 subroutine diagonalize_matrix(N,A,e)
 
 ! Diagonalize a square matrix
@@ -88,7 +88,7 @@ subroutine diagonalize_matrix(N,A,e)
   if(info /= 0) then 
     print*,'Problem in diagonalize_matrix (dsyev)!!'
   endif
-
+  
 end subroutine diagonalize_matrix
 
 subroutine svd(N,A,U,D,Vt)