ppURPA updates

input/methods

@@ -1,5 +1,5 @@
 # RHF UHF KS MOM 
-  T   F   F  F   
+   F   T   F  F   
 # MP2* MP3 MP2-F12
   F   F   F
 # CCD pCCD DCD CCSD CCSD(T) 
@@ -9,11 +9,11 @@
 # CIS* CIS(D) CID CISD FCI
   F    F      F   F    F
 # RPA* RPAx* crRPA ppRPA 
-  F    F     F     F    
+  F    F     F      T    
 # G0F2* evGF2* qsGF2* G0F3 evGF3
   F     F       F      F    F
 # G0W0* evGW* qsGW* ufG0W0 ufGW
-  F    F    T       F      F
+  F    F       F       F      F
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2

input/options

@@ -1,5 +1,5 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type mix_guess stability
-       1024  0.00001  T    5      1          1         F         F
+       1024  0.00001  T    5      1          1            T         F
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis

mol/h2.xyz

@@ -1,4 +1,4 @@
 2
  
 H 0. 0. 0.
-H 0. 0. 1.2
+H 0. 0. 0.5

src/LR/linear_response_pp.f90

@@ -47,7 +47,8 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
 ! Memory allocation
 
   allocate(B(nVV,nOO),C(nVV,nVV),D(nOO,nOO),M(nOO+nVV,nOO+nVV),Z(nOO+nVV,nOO+nVV),Omega(nOO+nVV))
-
+write(*,*) 'nOO', nOO
+write(*,*) 'nVV', nVV
 !-------------------------------------------------!
 ! Solve the p-p eigenproblem                      !
 !-------------------------------------------------!
@@ -62,7 +63,7 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
 
   call linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C)
   call linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D)
-
+!call matout(nVV,nVV,C)
   if(TDA) then
 
     X1(:,:) = +C(:,:)
@@ -76,7 +77,8 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
   else
 
     call linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,B)
-
+!call matout(nVV,nOO,B)
+!call matout(nOO,nOO,D)
   ! Diagonal blocks 
 
     M(    1:nVV    ,    1:nVV)     = + C(1:nVV,1:nVV)
@@ -86,7 +88,7 @@ subroutine linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,Om
 
     M(    1:nVV    ,nVV+1:nOO+nVV) = -           B(1:nVV,1:nOO)
     M(nVV+1:nOO+nVV,    1:nVV)     = + transpose(B(1:nVV,1:nOO))
-
+call matout(nOO+nVV,nOO+nVV,M)
   ! Diagonalize the p-h matrix
 
     if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV,M,Omega,Z)

src/LR/unrestricted_linear_response_B_pp.f90

@@ -52,11 +52,11 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
 
     ab = 0
     do a=nO(1)+1,nBas-nR(1)
-      do b=nO(1)+1,nBas-nR(1)
+      do b=a,nBas-nR(1)
         ab = ab + 1
         ij = 0
         do i=nC(1)+1,nO(1)
-          do j=nC(1)+1,nO(1)
+          do j=i+1,nO(1)
             ij = ij + 1
  
             B_pp(ab,ij) = lambda*(ERI_aaaa(a,b,i,j) - ERI_aaaa(a,b,j,i))
@@ -70,14 +70,14 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
 
     ab = 0
     do a=nO(2)+1,nBas-nR(2)
-      do b=nO(2)+1,nBas-nR(2)
+      do b=a+1,nBas-nR(2)
         ab = ab + 1
         ij = 0
         do i=nC(2)+1,nO(2)
-          do j=nC(2)+1,nO(2)
+          do j=i+1,nO(2)
             ij = ij + 1
  
-           B_pp(nPaa+nPab+ab,nHaa+nHab+ij) = lambda*(ERI_bbbb(a,b,i,j) - ERI_bbbb(a,b,j,i)) 
+            B_pp(nPaa+ab,nHaa+ij) = lambda*(ERI_bbbb(a,b,i,j) - ERI_bbbb(a,b,j,i)) 
 
           end  do
         end  do
@@ -104,7 +104,10 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
         do i=nC(1)+1,nO(1)
           do j=nC(2)+1,nO(2)
             ij = ij + 1
-            B_pp(nPaa+ab,nHaa+ij) = lambda*ERI_aabb(a,b,i,j)
+
+            B_pp(ab,ij) = lambda*ERI_aabb(a,b,i,j)
+
+
           end  do
         end  do
       end  do

src/LR/unrestricted_linear_response_C_pp.f90

@@ -48,16 +48,16 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
 
     ab = 0
     do a=nO(1)+1,nBas-nR(1)
-      do b=nO(1)+1,nBas-nR(1)
+      do b=a,nBas-nR(1)
         ab = ab + 1
         cd = 0
         do c=nO(1)+1,nBas-nR(1)
-          do d=nO(1)+1,nBas-nR(1)
+          do d=c,nBas-nR(1)
             cd = cd + 1
  
             C_pp(ab,cd) = (e(a,1) + e(b,1) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
                         + lambda*(ERI_aaaa(a,b,c,d) - ERI_aaaa(a,b,d,c))
-
+!write(*,*) C_pp(ab,cd)
           end  do
         end  do
       end  do
@@ -67,23 +67,23 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
 
     ab = 0
     do a=nO(2)+1,nBas-nR(2)
-      do b=nO(2)+1,nBas-nR(2)
+      do b=a,nBas-nR(2)
         ab = ab + 1
         cd = 0
         do c=nO(2)+1,nBas-nR(2)
-          do d=nO(2)+1,nBas-nR(2)
+          do d=c,nBas-nR(2)
             cd = cd + 1
 
-           C_pp(nPaa+nPab+ab,nPaa+nPab+cd) = (e(a,2) + e(b,2) - eF)*Kronecker_delta(a,c) &
+           C_pp(nPaa+ab,nPaa+cd) = (e(a,2) + e(b,2) - eF)*Kronecker_delta(a,c) &
   *Kronecker_delta(b,d) + lambda*(ERI_bbbb(a,b,c,d) - ERI_bbbb(a,b,d,c))
-
+!write(*,*) 'nPaa+ab',nPaa+ab
         end  do
         end  do
       end  do
     end  do
 
   end if
-
+!
 !-----------------------------------------------
 ! Build C matrix for spin-flip transitions
 !-----------------------------------------------
@@ -102,7 +102,7 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
         do c=nO(1)+1,nBas-nR(1)
           do d=nO(2)+1,nBas-nR(2)
             cd = cd + 1
-            C_pp(nPaa+ab,nPaa+cd) = (e(a,1) + e(b,2))*Kronecker_delta(a,c) & 
+            C_pp(ab,cd) = (e(a,1) + e(b,2))*Kronecker_delta(a,c) & 
 *Kronecker_delta(b,c) + lambda*ERI_aabb(a,b,c,d)
           end  do
         end  do

src/LR/unrestricted_linear_response_D_pp.f90

@@ -48,11 +48,11 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
 
     ij = 0
     do i=nC(1)+1,nO(1)
-      do j=nC(1)+1,nO(1)
+      do j=i+1,nO(1)
         ij = ij + 1
         kl = 0
         do k=nC(1)+1,nO(1)
-          do l=nC(1)+1,nO(1)
+          do l=k+1,nO(1)
             kl = kl + 1
  
             D_pp(ij,kl) = -(e(i,1) + e(j,1) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
@@ -67,14 +67,14 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
 
     ij = 0
     do i=nC(2)+1,nO(2)
-      do j=nC(2)+1,nO(2)
+      do j=i+1,nO(2)
         ij = ij + 1
         kl = 0
         do k=nC(2)+1,nO(2)
-          do l=nC(2)+1,nO(2)
+          do l=k+1,nO(2)
             kl = kl + 1
  
-           D_pp(nHaa+nHab+ij,nHaa+nHab+kl) = -(e(i,2) + e(j,2) - eF)*Kronecker_delta(i,k) &
+           D_pp(nHaa+ij,nHaa+kl) = -(e(i,2) + e(j,2) - eF)*Kronecker_delta(i,k) &
                        *Kronecker_delta(j,l) + lambda*(ERI_bbbb(i,j,k,l) - ERI_bbbb(i,j,l,k))
 
           end  do
@@ -102,7 +102,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
         do k=nC(1)+1,nO(1)
           do l=nC(2)+1,nO(2)
             kl = kl + 1
-            D_pp(nHaa+ij,nHaa+kl) = -(e(i,1) + e(j,2))*Kronecker_delta(i,k)& 
+            D_pp(ij,kl) = -(e(i,1) + e(j,2))*Kronecker_delta(i,k)& 
                        *Kronecker_delta(j,l) +lambda*ERI_aabb(i,j,k,l) 
           end  do
         end  do

src/LR/unrestricted_linear_response_pp.f90

@@ -1,5 +1,5 @@
 subroutine unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt, &
-nHaa,nHab,nHbb,nHt,nS_sc,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1,X1,Y1,Omega2,X2,Y2,&
+nHaa,nHab,nHbb,nHt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1,X1,Y1,Omega2,X2,Y2,&
 EcRPA)
 
 ! Compute linear response for unrestricted formalism
@@ -24,7 +24,6 @@ EcRPA)
   integer,intent(in)            :: nHab
   integer,intent(in)            :: nHbb
   integer,intent(in)            :: nHt 
-  integer,intent(in)            :: nS_sc
   double precision,intent(in)   :: lambda
   double precision,intent(in)   :: e(nBas,nspin)
   double precision,intent(in)   :: ERI_aaaa(nBas,nBas,nBas,nBas)
@@ -58,18 +57,26 @@ EcRPA)
 
  allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt),&
 Omega(nPt+nHt))
-
+!write(*,*) 'ispin', ispin
+!write(*,*) 'nPt', nPt
+!write(*,*) 'nHt', nHt
 ! Build C, B and D matrices for the pp channel
 
   call unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,lambda,&
 e,ERI_aaaa,ERI_aabb,ERI_bbbb,C)
 
+!call matout(nPt,nPt,C)
+!write(*,*) 'Hello'
     call unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa,&
 nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,B)
 
+!call matout(nPt,nHt,B)
+!write(*,*) 'Hello'
 call unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,lambda,&
 ERI_aaaa,ERI_aabb,ERI_bbbb,D)
 
+!call matout(nHt,nHt,D)
+!write(*,*) 'Hello'
 ! Diagonal blocks 
 
     M(    1:nPt    ,    1:nPt)     = + C(1:nPt,1:nPt)
@@ -80,23 +87,27 @@ ERI_aaaa,ERI_aabb,ERI_bbbb,D)
     M(    1:nPt    ,nPt+1:nHt+nPt) = -           B(1:nPt,1:nHt)
     M(nPt+1:nHt+nPt,    1:nPt)     = + transpose(B(1:nPt,1:nHt))
 
+!call matout(nPt+nHt,nPt+nHt,M)
+
 ! Diagonalize the p-h matrix
 
-    if(nHt+nPt > 0) call diagonalize_general_matrix(nHt+nPt,M,Omega,Z)
+!    if(nHt+nPt > 0) call diagonalize_general_matrix(nHt+nPt,M,Omega,Z)
 
   ! Split the various quantities in p-p and h-h parts
 
-    call sort_ppRPA(nHt,nPt,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),&
+!    call sort_ppRPA(nHt,nPt,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),&
-Y2(:,:))
+!Y2(:,:))
 
-  ! end if Pourquoi ne faut-il pas de end if ici ? 
+!    end if  Pourquoi ne faut-il pas de end if ici ? 
 
 ! Compute the RPA correlation energy
 
-  EcRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nPt,C(:,:)) - trace_matrix(nHt,D(:,:)) )
+!  EcRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nPt,C(:,:)) - trace_matrix(nHt,D(:,:)) )
-  EcRPA1 = +sum(Omega1(:)) - trace_matrix(nPt,C(:,:))
+!  EcRPA1 = +sum(Omega1(:)) - trace_matrix(nPt,C(:,:))
-  EcRPA2 = -sum(Omega2(:)) - trace_matrix(nHt,D(:,:))
+!  EcRPA2 = -sum(Omega2(:)) - trace_matrix(nHt,D(:,:))
-  if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) &
+!  if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) &
-    print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
+!    print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
+
+
  
 end subroutine unrestricted_linear_response_pp

src/RPA/ppURPA.f90

@@ -26,17 +26,16 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
 ! Local variables
 
   integer                       :: ispin 
-  integer                       :: nS
+  integer                       :: nPaa,nPbb,nPab,nP_sc,nP_sf
-  integer                       :: nPaa,nPbb,nPab,nPt
+  integer                       :: nHaa,nHbb,nHab,nH_sc,nH_sf
-  integer                       :: nHaa,nHbb,nHab,nHt
+  double precision,allocatable  :: Omega1sc(:),Omega1sf(:)
-  double precision,allocatable  :: Omega1(:)
+  double precision,allocatable  :: X1sc(:,:),X1sf(:,:)
-  double precision,allocatable  :: X1(:,:)
+  double precision,allocatable  :: Y1sc(:,:),Y1sf(:,:)
-  double precision,allocatable  :: Y1(:,:)
+  double precision,allocatable  :: Omega2sc(:),Omega2sf(:)
-  double precision,allocatable  :: Omega2(:)
+  double precision,allocatable  :: X2sc(:,:),X2sf(:,:)
-  double precision,allocatable  :: X2(:,:)
+  double precision,allocatable  :: Y2sc(:,:),Y2sf(:,:)
-  double precision,allocatable  :: Y2(:,:)
 
-  double precision              :: Ec_ppRPA(nspin)
+  double precision              :: Ec_ppURPA(nspin)
   double precision              :: EcAC(nspin)
 
 ! Hello world
@@ -49,28 +48,38 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
 
 ! Initialization
 
-  Ec_ppRPA(:) = 0d0
+  Ec_ppURPA(:) = 0d0
   EcAC(:)   = 0d0
 
 ! Useful quantities
 
+!spin-conserved quantities
+
   nPaa = nV(1)*(nV(1)-1)/2
-  nPab = nV(1)*nV(2)
+  nPbb = nV(2)*(nV(2)-1)/2
-  nPbb = nV(2)*nV(2)
+
-  nPt  = nPaa + nPab + nPbb
+  nP_sc  = nPaa + nPbb
  
   nHaa = nO(1)*(nO(1)-1)/2
+  nHbb = nO(2)*(nO(2)-1)/2
+
+  nH_sc  = nHaa + nHbb
+
+!spin-flip quantities
+
+  nPab = nV(1)*nV(2)
   nHab = nO(1)*nO(2)
-  nHbb = nO(2)*nO(2)
+
-  nHt  = nHaa + nHab + nHbb
+  nP_sf = nPab
+  nH_sf = nPab
  
  ! Memory allocation
 
- allocate(Omega1(nPt),X1(nPt,nPt),Y1(nHt,nPt), & 
+ allocate(Omega1sc(nP_sc),X1sc(nP_sc,nP_sc),Y1sc(nH_sc,nP_sc), & 
-          Omega2(nHt),X2(nPt,nHt),Y2(nHt,nHt))
+          Omega2sc(nH_sc),X2sc(nP_sc,nH_sc),Y2sc(nH_sc,nH_sc))
 
-! allocate(Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & 
+ allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), & 
-!          Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt))
+          Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
 
 ! Spin-conserved manifold
 
@@ -78,11 +87,12 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
 
     ispin = 1
 
-!   call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,e,ERI, & 
+call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sc, &
-!                           Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,Ec_ppRPA(ispin))
+nHaa,nHab,nHbb,nH_sc,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc,Omega2sc,X2sc,Y2sc,&
-
+Ec_ppURPA(ispin))
-!   call print_excitation('pp-RPA (N+2)',5,nVVs,Omega1s)
+write(*,*) 'Hello!'
-!   call print_excitation('pp-RPA (N-2)',5,nOOs,Omega2s)
+   call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc)
+   call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc)
 
   endif
 
@@ -92,20 +102,21 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
 
     ispin = 2
 
-!   call linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,e,ERI, &
+call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sf, &
-!                           Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,Ec_ppRPA(ispin))
+nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf,&
+Ec_ppURPA(ispin))
 
-!   call print_excitation('pp-RPA (N+2)',6,nVVt,Omega1t)
+   call print_excitation('pp-RPA (N+2)',6,nP_sf,Omega1sf)
-!   call print_excitation('pp-RPA (N-2)',6,nOOt,Omega2t)
+   call print_excitation('pp-RPA (N-2)',6,nH_sf,Omega2sf)
 
   endif
 
   write(*,*)
   write(*,*)'-------------------------------------------------------------------------------'
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-conserved) =',Ec_ppRPA(1)
+  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-conserved) =',Ec_ppURPA(1)
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-flip)      =',3d0*Ec_ppRPA(2)
+  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (spin-flip)      =',3d0*Ec_ppURPA(2)
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy                  =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
+  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy                  =',Ec_ppURPA(1) + 3d0*Ec_ppURPA(2)
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy                        =',ENuc + EUHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
+  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy                        =',ENuc + EUHF + Ec_ppURPA(1) + 3d0*Ec_ppURPA(2)
   write(*,*)'-------------------------------------------------------------------------------'
   write(*,*)