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https://github.com/pfloos/quack
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unrestricted f
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parent
0e9edb30d2
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28d85ed204
44
input/basis
44
input/basis
@ -1,18 +1,30 @@
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1 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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1 6
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S 8
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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S 1
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1 0.1220000 1.0000000
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1 0.0280500 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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P 1
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1 0.7270000 1.0000000
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2 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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P 1
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1 0.7270000 1.0000000
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1 0.0240300 1.0000000
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D 1
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1 0.1239000 1.0000000
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@ -1,5 +1,5 @@
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# RHF UHF MOM
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T F F
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F T F
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# MP2* MP3 MP2-F12
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F F F
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# CCD CCSD CCSD(T)
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@ -9,11 +9,11 @@
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# CIS* CID CISD
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F F F
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# RPA* RPAx* ppRPA
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F F F
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F T F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0* evGW* qsGW
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T F F
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F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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1 2 1 0 0
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# Znuc x y z
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H 0. 0. -0.7
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H 0. 0. 0.7
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Li 0.0 0.0 0.0
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@ -1,4 +1,3 @@
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2
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1
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H 0.0000000000 0.0000000000 -0.3704240743
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H 0.0000000000 0.0000000000 0.3704240743
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Li 0.0000000000 0.0000000000 0.0000000000
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@ -1,11 +1,11 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.00001 T 5 1 1
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64 0.0000001 T 5 1 1
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: singlet triplet spin_conserved spin_flip TDA
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T T T T F
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T T T F F
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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@ -78,7 +78,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
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call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sc,rho_sc,EcRPAx(ispin),Omega_sc,XpY_sc,XmY_sc)
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call print_excitation('URPAx ',5,nS_sc,Omega_sc)
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! call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_unrestricted_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,nS_sc,dipole_int,Omega_sc,XpY_sc,XmY_sc)
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deallocate(Omega_sc,XpY_sc,XmY_sc)
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@ -84,6 +84,7 @@ subroutine print_UHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
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write(*,'(A50)') 'UHF spin-up orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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call matout(nBas,nBas,c(:,:,1))
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write(*,*)
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') 'UHF spin-down orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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132
src/QuAcK/print_unrestricted_transition_vectors.f90
Normal file
132
src/QuAcK/print_unrestricted_transition_vectors.f90
Normal file
@ -0,0 +1,132 @@
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subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,nSt,dipole_int,Omega,XpY,XmY)
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! Print transition vectors for linear response calculation
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: spin_allowed
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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integer,intent(in) :: nSt
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double precision :: dipole_int(nBas,nBas,ncart,nspin)
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double precision,intent(in) :: Omega(nSt)
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double precision,intent(in) :: XpY(nSt,nSt)
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double precision,intent(in) :: XmY(nSt,nSt)
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! Local variables
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integer :: ia,jb,i,j,a,b
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integer :: ixyz
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integer :: ispin
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integer,parameter :: maxS = 10
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double precision :: norm
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double precision,parameter :: thres_vec = 0.1d0
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: f(:,:)
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double precision,allocatable :: os(:)
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! Memory allocation
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allocate(X(nSt),Y(nSt),f(nSt,ncart),os(nSt))
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! Compute dipole moments and oscillator strengths
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f(:,:) = 0d0
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if(spin_allowed) then
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do ispin=1,nspin
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do ia=1,nSt
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do ixyz=1,ncart
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jb = 0
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do j=nC(ispin)+1,nO(ispin)
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do b=nO(ispin)+1,nBas-nR(ispin)
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz,ispin)*XpY(ia,jb)
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end do
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end do
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end do
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end do
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end do
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write(*,*) '----------------'
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write(*,*) ' Dipole moments '
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write(*,*) '----------------'
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call matout(nSt,ncart,f(:,:))
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write(*,*)
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do ia=1,nSt
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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write(*,*) '----------------------'
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write(*,*) ' Oscillator strengths '
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write(*,*) '----------------------'
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call matout(nSt,1,os(:))
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write(*,*)
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end if
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! Print details about excitations
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do ia=1,min(nSt,maxS)
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X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
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Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
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print*,'---------------------------------------------'
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write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A1)') ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' (f = ',os(ia),')'
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print*,'---------------------------------------------'
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! Spin-up transitions
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jb = 0
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do j=nC(1)+1,nO(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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if(abs(X(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' -> ',b,' = ',X(jb)/sqrt(2d0)
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end do
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end do
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jb = 0
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do j=nC(1)+1,nO(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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if(abs(Y(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' <- ',b,' = ',Y(jb)/sqrt(2d0)
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end do
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end do
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write(*,*)
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! Spin-down transitions
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jb = 0
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do j=nC(2)+1,nO(2)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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if(abs(X(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' -> ',b,' = ',X(jb)/sqrt(2d0)
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end do
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end do
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jb = 0
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do j=nC(2)+1,nO(2)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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if(abs(Y(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' <- ',b,' = ',Y(jb)/sqrt(2d0)
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end do
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end do
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write(*,*)
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end do
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write(*,'(A30,F10.6)') 'Thomas-Reiche-Kuhn sum rule = ',sum(os(:))
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write(*,*)
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end subroutine print_unrestricted_transition_vectors
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