unrestricted f

input/basis

@@ -1,18 +1,30 @@
-1   3
+1   6
-S   3
+S   8
-  1     13.0100000              0.0196850        
+  1   1469.0000000              0.0007660        
-  2      1.9620000              0.1379770        
+  2    220.5000000              0.0058920        
-  3      0.4446000              0.4781480        
+  3     50.2600000              0.0296710        
+  4     14.2400000              0.1091800        
+  5      4.5810000              0.2827890        
+  6      1.5800000              0.4531230        
+  7      0.5640000              0.2747740        
+  8      0.0734500              0.0097510        
+S   8
+  1   1469.0000000             -0.0001200        
+  2    220.5000000             -0.0009230        
+  3     50.2600000             -0.0046890        
+  4     14.2400000             -0.0176820        
+  5      4.5810000             -0.0489020        
+  6      1.5800000             -0.0960090        
+  7      0.5640000             -0.1363800        
+  8      0.0734500              0.5751020        
 S   1
-  1      0.1220000              1.0000000        
+  1      0.0280500              1.0000000        
+P   3
+  1      1.5340000              0.0227840        
+  2      0.2749000              0.1391070        
+  3      0.0736200              0.5003750        
 P   1
-  1      0.7270000              1.0000000
+  1      0.0240300              1.0000000        
-2   3
+D   1
-S   3
+  1      0.1239000              1.0000000
-  1     13.0100000              0.0196850        
+
-  2      1.9620000              0.1379770        
-  3      0.4446000              0.4781480        
-S   1
-  1      0.1220000              1.0000000        
-P   1
-  1      0.7270000              1.0000000

input/methods

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

input/molecule

@@ -1,5 +1,4 @@
 # nAt nEla nElb nCore nRyd
- 2   1     1   0     0
+  1   2     1   0     0
 # Znuc   x            y           z
-  H     0.           0.        -0.7
+  Li     0.0          0.0         0.0
-  H     0.           0.         0.7

input/molecule.xyz

@@ -1,4 +1,3 @@
-  2
+  1
 
- H      0.0000000000    0.0000000000   -0.3704240743
+ Li     0.0000000000    0.0000000000    0.0000000000
- H      0.0000000000    0.0000000000    0.3704240743

input/options

@@ -1,11 +1,11 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type
-       64    0.00001  T     5      1          1
+       64    0.0000001  T     5      1          1
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
       64     0.0000001  T    5
 # spin: singlet triplet spin_conserved spin_flip TDA
-        T       T       T              T          F
+        T       T       T              F          F
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm 
       256    0.00001 T    5      T   0.0  3      
 # GW/GT: maxSCF thresh  DIIS n_diis lin eta        COHSEX SOSEX TDA_W G0W GW0 

src/QuAcK/URPAx.f90

@@ -78,7 +78,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
     call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, & 
                                       ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sc,rho_sc,EcRPAx(ispin),Omega_sc,XpY_sc,XmY_sc)
     call print_excitation('URPAx  ',5,nS_sc,Omega_sc)
-!   call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
+    call print_unrestricted_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,nS_sc,dipole_int,Omega_sc,XpY_sc,XmY_sc)
 
     deallocate(Omega_sc,XpY_sc,XmY_sc)
 

src/QuAcK/print_UHF.f90

@@ -84,6 +84,7 @@ subroutine print_UHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
   write(*,'(A50)') 'UHF spin-up   orbital coefficients '
   write(*,'(A50)') '-----------------------------------------'
   call matout(nBas,nBas,c(:,:,1))
+  write(*,*)
   write(*,'(A50)') '-----------------------------------------'
   write(*,'(A50)') 'UHF spin-down orbital coefficients '
   write(*,'(A50)') '-----------------------------------------'

src/QuAcK/print_unrestricted_transition_vectors.f90

@@ -0,0 +1,132 @@
+subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,nSt,dipole_int,Omega,XpY,XmY)
+
+! Print transition vectors for linear response calculation
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  logical,intent(in)            :: spin_allowed
+  integer,intent(in)            :: nBas
+  integer,intent(in)            :: nC(nspin)
+  integer,intent(in)            :: nO(nspin)
+  integer,intent(in)            :: nV(nspin)
+  integer,intent(in)            :: nR(nspin)
+  integer,intent(in)            :: nS(nspin)
+  integer,intent(in)            :: nSt
+  double precision              :: dipole_int(nBas,nBas,ncart,nspin)
+  double precision,intent(in)   :: Omega(nSt)
+  double precision,intent(in)   :: XpY(nSt,nSt)
+  double precision,intent(in)   :: XmY(nSt,nSt)
+
+! Local variables
+
+  integer                       :: ia,jb,i,j,a,b
+  integer                       :: ixyz
+  integer                       :: ispin
+  integer,parameter             :: maxS = 10
+  double precision              :: norm
+  double precision,parameter    :: thres_vec = 0.1d0
+  double precision,allocatable  :: X(:)
+  double precision,allocatable  :: Y(:)
+  double precision,allocatable  :: f(:,:)
+  double precision,allocatable  :: os(:)
+
+! Memory allocation
+
+  allocate(X(nSt),Y(nSt),f(nSt,ncart),os(nSt))
+
+! Compute dipole moments and oscillator strengths
+
+   
+  f(:,:) = 0d0
+  if(spin_allowed) then
+
+    do ispin=1,nspin
+      do ia=1,nSt
+        do ixyz=1,ncart
+          jb = 0
+          do j=nC(ispin)+1,nO(ispin)
+            do b=nO(ispin)+1,nBas-nR(ispin)
+              jb = jb + 1
+              f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz,ispin)*XpY(ia,jb)
+            end do
+          end do
+        end do
+      end do
+    end do
+ 
+    write(*,*) '----------------'
+    write(*,*) ' Dipole moments '
+    write(*,*) '----------------'
+    call matout(nSt,ncart,f(:,:))
+    write(*,*)
+ 
+    do ia=1,nSt
+      os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
+    end do
+    
+    write(*,*) '----------------------'
+    write(*,*) ' Oscillator strengths '
+    write(*,*) '----------------------'
+    call matout(nSt,1,os(:))
+    write(*,*)
+
+  end if
+  
+! Print details about excitations
+
+  do ia=1,min(nSt,maxS)
+
+    X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
+    Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
+
+    print*,'---------------------------------------------'
+    write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A1)') ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' (f = ',os(ia),')'
+    print*,'---------------------------------------------'
+
+    ! Spin-up transitions
+
+    jb = 0
+    do j=nC(1)+1,nO(1)
+      do b=nO(1)+1,nBas-nR(1)
+        jb = jb + 1
+        if(abs(X(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' -> ',b,' = ',X(jb)/sqrt(2d0)
+      end do
+    end do
+ 
+    jb = 0
+    do j=nC(1)+1,nO(1)
+      do b=nO(1)+1,nBas-nR(1)
+        jb = jb + 1
+        if(abs(Y(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' <- ',b,' = ',Y(jb)/sqrt(2d0)
+      end do
+    end do
+   write(*,*)
+
+    ! Spin-down transitions
+
+    jb = 0
+    do j=nC(2)+1,nO(2)
+      do b=nO(2)+1,nBas-nR(2)
+        jb = jb + 1
+        if(abs(X(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' -> ',b,' = ',X(jb)/sqrt(2d0)
+      end do
+    end do
+ 
+    jb = 0
+    do j=nC(2)+1,nO(2)
+      do b=nO(2)+1,nBas-nR(2)
+        jb = jb + 1
+        if(abs(Y(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' <- ',b,' = ',Y(jb)/sqrt(2d0)
+      end do
+    end do
+   write(*,*)
+
+  end do
+
+  write(*,'(A30,F10.6)') 'Thomas-Reiche-Kuhn sum rule = ',sum(os(:))
+  write(*,*)
+
+end subroutine print_unrestricted_transition_vectors