rename files in GT

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) 
@@ -9,13 +9,13 @@
 # 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    F       F      F
 # G0T0 evGT qsGT 
-  T    F    F
+  F    F    F
 # MCMP2
   F
 # * unrestricted version available

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
@@ -9,7 +9,7 @@
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm reg
       256  0.00001   T    5      T   0.0 3      F
 # GW: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
-      256    0.00001  T    5     T   0.0 F      F     F     F   F   T
+      256    0.00001  T    5     T   0.0 F      F     F     F   F   F
 # GT: maxSCF thresh  DIIS n_diis lin eta TDA_T reg
       256    0.00001 T    5      T   0.0 F     F  
 # ACFDT: AC Kx  XBS

mol/h2.xyz

@@ -1,4 +1,4 @@
 2
  
 H 0. 0. 0.
-H 0. 0. 2.000000
+H 0. 0. 1.0

src/LR/unrestricted_linear_response_B_pp.f90

@@ -1,5 +1,5 @@
 subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa, &  
- nHab,nHbb,nHt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,B_pp)
+ nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,B_pp)
 
 ! Compute linear response
 
@@ -23,7 +23,6 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
   integer,intent(in)            :: nHbb
   integer,intent(in)            :: nHt
   double precision,intent(in)   :: lambda 
-  double precision,intent(in)   :: e(nBas,nspin)
   double precision,intent(in)   :: ERI_aaaa(nBas,nBas,nBas,nBas) 
   double precision,intent(in)   :: ERI_aabb(nBas,nBas,nBas,nBas) 
   double precision,intent(in)   :: ERI_bbbb(nBas,nBas,nBas,nBas) 
@@ -43,57 +42,11 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
   eF = 0d0 
 
 !-----------------------------------------------
-! Build B matrix for spin-conserving transitions
+! Build B matrix for spin-conserved transitions
 !-----------------------------------------------
 
   if(ispin == 1) then
 
-    ! aaaa block
-
-    ab = 0
-    do a=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=i+1,nO(1)
-            ij = ij + 1
- 
-            B_pp(ab,ij) = lambda*(ERI_aaaa(a,b,i,j) - ERI_aaaa(a,b,j,i))
-            
-          end  do
-        end  do
-      end  do
-    end  do
-
-    ! bbbb block
-
-    ab = 0
-    do a=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=i+1,nO(2)
-            ij = ij + 1
- 
-            B_pp(nPaa+ab,nHaa+ij) = lambda*(ERI_bbbb(a,b,i,j) - ERI_bbbb(a,b,j,i)) 
-
-          end  do
-        end  do
-      end  do
-    end  do
-
-  end if
-
-!-----------------------------------------------
-! Build B matrix for spin-flip transitions
-!-----------------------------------------------
-
-  if(ispin == 2) then 
-
-    B_pp(:,:) = 0d0
-
     ! abab block
 
     ab = 0
@@ -107,6 +60,52 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
 
             B_pp(ab,ij) = lambda*ERI_aabb(a,b,i,j)
 
+          end  do
+        end  do
+      end  do
+    end  do
+
+  end if
+
+!-----------------------------------------------
+! Build B matrix for spin-flip transitions
+!-----------------------------------------------
+
+  if(ispin == 2) then  
+
+    ! aaaa block
+
+    ab = 0
+    do a=nO(1)+1,nBas-nR(1)
+      do b=a+1,nBas-nR(1)
+        ab = ab + 1
+        ij = 0
+        do i=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))
+            
+          end  do
+        end  do
+      end  do
+    end  do
+ end if 
+
+  if (ispin == 3) then
+
+    ! bbbb block
+
+    ab = 0
+    do a=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=i+1,nO(2)
+            ij = ij + 1
+ 
+            B_pp(ab,ij) = lambda*(ERI_bbbb(a,b,i,j) - ERI_bbbb(a,b,j,i)) 
 
           end  do
         end  do
@@ -115,5 +114,4 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
 
   end if
 
-
 end subroutine unrestricted_linear_response_B_pp

src/LR/unrestricted_linear_response_C_pp.f90

@@ -37,61 +37,12 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
 
 
   eF = 0d0 
-
 !-----------------------------------------------
-! Build C matrix for spin-conserving transitions
+! Build C matrix for spin-conserved transitions
 !-----------------------------------------------
 
   if(ispin == 1) then 
 
-    ! aaaa block
-
-    ab = 0
-    do a=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=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
-    end  do
-
-    ! bbbb block
-
-    ab = 0
-    do a=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=c,nBas-nR(2)
-            cd = cd + 1
-
-           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
-!-----------------------------------------------
-
-  if(ispin == 2) then 
-
-    C_pp(:,:) = 0d0
-
     ! abab block
 
     ab = 0
@@ -103,7 +54,7 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
           do d=nO(2)+1,nBas-nR(2)
             cd = cd + 1
             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)
+*Kronecker_delta(b,d) + lambda*ERI_aabb(a,b,c,d)
           end  do
         end  do
       end  do
@@ -111,5 +62,54 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
 
   end if
 
+!-----------------------------------------------
+! Build C matrix for spin-flip transitions
+!-----------------------------------------------
+
+  if(ispin == 2) then  
+
+    ! aaaa block
+
+    ab = 0
+    do a=nO(1)+1,nBas-nR(1)
+      do b=a+1,nBas-nR(1)
+        ab = ab + 1
+        cd = 0
+        do c=nO(1)+1,nBas-nR(1)
+          do d=c+1,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
+    end  do
+  end if 
+
+
+  if (ispin == 3) then
+
+    ! bbbb block
+
+    ab = 0
+    do a=nO(2)+1,nBas-nR(2)
+      do b=a+1,nBas-nR(2)
+        ab = ab + 1
+        cd = 0
+        do c=nO(2)+1,nBas-nR(2)
+          do d=c+1,nBas-nR(2)
+            cd = cd + 1
+
+           C_pp(ab,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))
+
+        end  do
+       end  do
+      end  do
+     end  do
+
+  end if
 
 end subroutine unrestricted_linear_response_C_pp

src/LR/unrestricted_linear_response_D_pp.f90

@@ -39,59 +39,11 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
   eF = 0d0 
 
 !-----------------------------------------------
-! Build D matrix for spin-conserving transitions
+! Build D matrix for spin-conserved transitions
 !-----------------------------------------------
 
   if(ispin == 1) then 
 
-    ! aaaa block
-
-    ij = 0
-    do i=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=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) &
-                        + lambda*(ERI_aaaa(i,j,k,l) - ERI_aaaa(i,j,l,k))
-
-          end  do
-        end  do
-      end  do
-    end  do
-
-    ! bbbb block
-
-    ij = 0
-    do i=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=k+1,nO(2)
-            kl = kl + 1
- 
-           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
-        end  do
-      end  do
-    end  do
-
-  end if
-
-!-----------------------------------------------
-! Build D matrix for spin-flip transitions
-!-----------------------------------------------
-
-  if(ispin == 2) then 
-
-    D_pp(:,:) = 0d0
-
     ! abab block
 
     ij = 0
@@ -112,4 +64,53 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
   end if
 
 
+!-----------------------------------------------
+! Build D matrix for spin-flip transitions
+!-----------------------------------------------
+
+  if(ispin == 2) then 
+
+    ! aaaa block
+
+    ij = 0
+    do i=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=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) &
+                        + lambda*(ERI_aaaa(i,j,k,l) - ERI_aaaa(i,j,l,k))
+
+          end  do
+        end  do
+      end  do
+    end  do
+ end if
+
+  if (ispin == 3) then 
+
+    ! bbbb block
+
+    ij = 0
+    do i=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=k+1,nO(2)
+            kl = kl + 1
+ 
+           D_pp(ij,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
+        end  do
+      end  do
+    end  do
+
+  end if
+
 end subroutine unrestricted_linear_response_D_pp

src/LR/unrestricted_linear_response_pp.f90

@@ -55,25 +55,22 @@ EcRPA)
 
 ! Memory allocation
 
- allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt),&
+
-Omega(nPt+nHt))
+ allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt)&
-!write(*,*) 'ispin', ispin
+,Omega(nPt+nHt))
-!write(*,*) 'nPt', nPt
+!write(*,*) 'Hello'
-!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)
+e,ERI_aaaa,ERI_aabb,ERI_bbbb,D)
 
 !call matout(nHt,nHt,D)
 !write(*,*) 'Hello'
@@ -91,22 +88,20 @@ ERI_aaaa,ERI_aabb,ERI_bbbb,D)
 
 ! 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 ? 
 
 ! 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 !!!'
 
 
  

src/RPA/ppURPA.f90

@@ -51,46 +51,29 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
   Ec_ppURPA(:) = 0d0
   EcAC(:)   = 0d0
 
-! Useful quantities
-
-!spin-conserved quantities
-
-  nPaa = nV(1)*(nV(1)-1)/2
-  nPbb = nV(2)*(nV(2)-1)/2
-
-  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)
-
-  nP_sf = nPab
-  nH_sf = nPab
- 
- ! Memory allocation
-
- allocate(Omega1sc(nP_sc),X1sc(nP_sc,nP_sc),Y1sc(nH_sc,nP_sc), & 
-          Omega2sc(nH_sc),X2sc(nP_sc,nH_sc),Y2sc(nH_sc,nH_sc))
-
- allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), & 
-          Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
-
 ! Spin-conserved manifold
 
   if(spin_conserved) then 
 
     ispin = 1
 
+!spin-conserved quantities
+
+  nPab = nV(1)*nV(2)
+  nHab = nO(1)*nO(2)
+
+  nP_sc = nPab
+  nH_sc = nHab
+
+! Memory allocation
+
+ allocate(Omega1sc(nP_sc),X1sc(nP_sc,nP_sc),Y1sc(nH_sc,nP_sc), &
+          Omega2sc(nH_sc),X2sc(nP_sc,nH_sc),Y2sc(nH_sc,nH_sc))
+
 call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sc, &
 nHaa,nHab,nHbb,nH_sc,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc,Omega2sc,X2sc,Y2sc,&
 Ec_ppURPA(ispin))
-write(*,*) 'Hello!'
+
    call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc)
    call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc)
 
@@ -102,6 +85,33 @@ write(*,*) 'Hello!'
 
     ispin = 2
 
+!spin-flip quantities
+
+  nPaa = nV(1)*(nV(1)-1)/2
+  nPbb = nV(2)*(nV(2)-1)/2
+
+  nP_sf  = nPaa 
+
+  nHaa = nO(1)*(nO(1)-1)/2
+  nHbb = nO(2)*(nO(2)-1)/2
+
+  nH_sf  = nHaa 
+
+allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
+          Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
+
+call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sf, &
+nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf,&
+Ec_ppURPA(ispin))
+
+     ispin = 3
+
+  nP_sf  = nPbb
+  nH_sf  = nHbb
+
+!allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
+!         Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
+
 call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sf, &
 nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf,&
 Ec_ppURPA(ispin))