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examples/basis.B.cc-pvdz
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examples/basis.B.cc-pvdz
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22
examples/basis.Be.6-31g
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examples/basis.Be.6-31g
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examples/basis.Be.6-31g_star
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examples/basis.Be.6-31g_star
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32
examples/basis.C.cc-pvdz
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examples/basis.C.cc-pvdz
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64
examples/basis.C2.cc-pvdz
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examples/basis.C2.cc-pvdz
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49
examples/basis.CH.aug-cc-pvdz
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examples/basis.CH.aug-cc-pvdz
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38
examples/basis.CH.cc-pvdz
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examples/basis.CH.cc-pvdz
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1 6
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examples/basis.CO.sto-3g
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examples/basis.CO.sto-3g
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1 3
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S 3
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examples/basis.F.cc-pvdz
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S 8
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examples/basis.H.cc-pvdz
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1 3
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5
examples/basis.H.sto-3g
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examples/basis.H.sto-3g
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1 1
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S 3
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examples/basis.H2.6-311g
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examples/basis.H2.6-311g
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S 3
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examples/basis.H2.pipis
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examples/basis.H2.pipis
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examples/basis.HeH+.sto-3g
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examples/basis.HeH+.sto-3g
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S 3
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30
examples/basis.Li+.cc-pvdz
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30
examples/basis.Li+.cc-pvdz
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@ -0,0 +1,30 @@
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30
examples/basis.Li.cc-pvdz
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@ -0,0 +1,30 @@
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|
||||
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 0.0280500 1.0000000
|
||||
P 3
|
||||
1 1.5340000 0.0227840
|
||||
2 0.2749000 0.1391070
|
||||
3 0.0736200 0.5003750
|
||||
P 1
|
||||
1 0.0240300 1.0000000
|
||||
D 1
|
||||
1 0.1239000 1.0000000
|
||||
|
||||
14
examples/basis.Li.sto-3g
Normal file
14
examples/basis.Li.sto-3g
Normal file
@ -0,0 +1,14 @@
|
||||
1 3
|
||||
S 3
|
||||
1 16.1195750 0.15432897
|
||||
2 2.9362007 0.53532814
|
||||
3 0.7946505 0.44463454
|
||||
S 3
|
||||
1 0.6362897 -0.0999672
|
||||
2 0.1478601 0.3995128
|
||||
3 0.0480887 0.7001155
|
||||
P 3
|
||||
1 0.6362897 0.1559163
|
||||
2 0.1478601 0.6076837
|
||||
3 0.0480887 0.3919574
|
||||
|
||||
21
examples/basis.Ne.6-31g
Normal file
21
examples/basis.Ne.6-31g
Normal file
@ -0,0 +1,21 @@
|
||||
1 5
|
||||
S 6
|
||||
1 8425.8515300 0.0018843481
|
||||
2 1268.5194000 0.0143368994
|
||||
3 289.6214140 0.0701096233
|
||||
4 81.8590040 0.2373732660
|
||||
5 26.2515079 0.4730071260
|
||||
6 9.09472051 0.3484012410
|
||||
S 3
|
||||
1 26.5321310 -0.1071183
|
||||
2 6.1017550 -0.1461638
|
||||
3 1.6962715 1.1277735
|
||||
P 3
|
||||
1 26.5321310 0.0719096
|
||||
2 6.1017550 0.3495134
|
||||
3 1.6962715 0.7199405
|
||||
S 1
|
||||
1 0.4458187 1.0000000
|
||||
P 1
|
||||
1 0.4458187 1.0000000
|
||||
|
||||
23
examples/basis.Ne.6-31g_star
Normal file
23
examples/basis.Ne.6-31g_star
Normal file
@ -0,0 +1,23 @@
|
||||
1 6
|
||||
S 6
|
||||
1 8425.8515300 0.0018843481
|
||||
2 1268.5194000 0.0143368994
|
||||
3 289.6214140 0.0701096233
|
||||
4 81.8590040 0.2373732660
|
||||
5 26.2515079 0.4730071260
|
||||
6 9.09472051 0.3484012410
|
||||
S 3
|
||||
1 26.5321310 -0.1071183
|
||||
2 6.1017550 -0.1461638
|
||||
3 1.6962715 1.1277735
|
||||
P 3
|
||||
1 26.5321310 0.0719096
|
||||
2 6.1017550 0.3495134
|
||||
3 1.6962715 0.7199405
|
||||
S 1
|
||||
1 0.4458187 1.0000000
|
||||
P 1
|
||||
1 0.4458187 1.0000000
|
||||
D 1
|
||||
1 0.8000000 1.0000000
|
||||
|
||||
4
examples/molecule.B
Normal file
4
examples/molecule.B
Normal file
@ -0,0 +1,4 @@
|
||||
# nAt nEla nElb nCore nRyd
|
||||
1 3 2 0 0
|
||||
# Znuc x y z
|
||||
B 0. 0. 0.
|
||||
4
examples/molecule.C
Normal file
4
examples/molecule.C
Normal file
@ -0,0 +1,4 @@
|
||||
# nAt nEla nElb nCore nRyd
|
||||
1 5 1 0 0
|
||||
# Znuc x y z
|
||||
C 0. 0. 0.
|
||||
5
examples/molecule.CH
Normal file
5
examples/molecule.CH
Normal file
@ -0,0 +1,5 @@
|
||||
# nAt nEla nElb nCore nRyd
|
||||
2 4 3 0 0
|
||||
# Znuc x y z
|
||||
C 0. 0. -0.16245872
|
||||
H 0. 0. 1.93436816
|
||||
4
examples/molecule.F
Normal file
4
examples/molecule.F
Normal file
@ -0,0 +1,4 @@
|
||||
# nAt nEla nElb nCore nRyd
|
||||
1 5 4 0 0
|
||||
# Znuc x y z
|
||||
F 0. 0. 0.
|
||||
4
examples/molecule.H
Normal file
4
examples/molecule.H
Normal file
@ -0,0 +1,4 @@
|
||||
# nAt nEla nElb nCore nRyd
|
||||
1 1 0 0 0
|
||||
# Znuc x y z
|
||||
H 0. 0. 0.
|
||||
4
examples/molecule.Li+
Normal file
4
examples/molecule.Li+
Normal file
@ -0,0 +1,4 @@
|
||||
# nAt nEla nElb nCore nRyd
|
||||
1 1 1 0 0
|
||||
# Znuc x y z
|
||||
Li 0.0 0.0 0.0
|
||||
@ -1,5 +1,5 @@
|
||||
# RHF UHF MOM
|
||||
T F F
|
||||
F T F
|
||||
# MP2* MP3 MP2-F12
|
||||
F F F
|
||||
# CCD CCSD CCSD(T)
|
||||
@ -7,9 +7,9 @@
|
||||
# drCCD rCCD lCCD pCCD
|
||||
F F F F
|
||||
# CIS* CIS(D) CID CISD
|
||||
F F F F
|
||||
T F F F
|
||||
# RPA* RPAx* ppRPA
|
||||
F T F
|
||||
F F F
|
||||
# G0F2 evGF2 G0F3 evGF3
|
||||
F F F F
|
||||
# G0W0* evGW* qsGW
|
||||
|
||||
@ -5,7 +5,7 @@
|
||||
# CC: maxSCF thresh DIIS n_diis
|
||||
64 0.0000001 T 5
|
||||
# spin: singlet triplet spin_conserved spin_flip TDA
|
||||
T T T F T
|
||||
T T T T 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
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, &
|
||||
dipole_int_aa,dipole_int_bb,eHF)
|
||||
dipole_int_aa,dipole_int_bb,eHF,cHF,S)
|
||||
|
||||
! Perform configuration interaction single calculation`
|
||||
|
||||
@ -17,6 +17,8 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
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)
|
||||
@ -80,8 +82,8 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
|
||||
|
||||
call diagonalize_matrix(nS_sc,A_sc,Omega_sc)
|
||||
call print_excitation('UCIS ',5,nS_sc,Omega_sc)
|
||||
call print_unrestricted_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
Omega_sc,transpose(A_sc),transpose(A_sc))
|
||||
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
cHF,S,Omega_sc,transpose(A_sc),transpose(A_sc))
|
||||
|
||||
if(dump_trans) then
|
||||
print*,'Spin-conserved CIS transition vectors'
|
||||
@ -118,14 +120,14 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
|
||||
write(*,*)
|
||||
endif
|
||||
|
||||
! call diagonalize_matrix(nS_sf,A_sf,Omega_sf)
|
||||
allocate(order(nS_sf))
|
||||
call diagonalize_general_matrix(nS_sf,A_sf,Omega_sf,Z_sf)
|
||||
call quick_sort(Omega_sf,order(:),nS_sf)
|
||||
call diagonalize_matrix(nS_sf,A_sf,Omega_sf)
|
||||
! allocate(order(nS_sf))
|
||||
! call diagonalize_general_matrix(nS_sf,A_sf,Omega_sf,Z_sf)
|
||||
! call quick_sort(Omega_sf,order(:),nS_sf)
|
||||
|
||||
call print_excitation('UCIS ',6,nS_sf,Omega_sf)
|
||||
call print_unrestricted_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
|
||||
Omega_sf,transpose(A_sf),transpose(A_sf))
|
||||
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
|
||||
cHF,S,Omega_sf,transpose(A_sf),transpose(A_sf))
|
||||
|
||||
if(dump_trans) then
|
||||
print*,'Spin-flip CIS transition vectors'
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
|
||||
subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
|
||||
|
||||
! Print one- and two-electron energies and other stuff for UHF calculation
|
||||
|
||||
@ -7,7 +7,7 @@ subroutine print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO(nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: Ov(nBas,nBas)
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: c(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: ENuc
|
||||
@ -19,14 +19,12 @@ subroutine print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
|
||||
double precision,intent(in) :: dipole(ncart)
|
||||
|
||||
integer :: ixyz
|
||||
integer :: i,j
|
||||
integer :: ispin
|
||||
double precision :: HOMO(nspin)
|
||||
double precision :: LUMO(nspin)
|
||||
double precision :: Gap(nspin)
|
||||
double precision :: S2_exact
|
||||
double precision :: S2
|
||||
integer :: spin_state
|
||||
double precision :: S_exact,S2_exact
|
||||
double precision :: S,S2
|
||||
|
||||
! HOMO and LUMO
|
||||
|
||||
@ -47,9 +45,10 @@ subroutine print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
|
||||
end do
|
||||
|
||||
S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
|
||||
S2 = S2_exact + nO(2) - sum(matmul(transpose(c(:,1:nO(1),1)),matmul(S,c(:,1:nO(2),2)))**2)
|
||||
S2 = S2_exact + nO(2) - sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2)
|
||||
|
||||
spin_state = nO(1) - nO(2) + 1
|
||||
S_exact = 0.5d0*dble(nO(1) - nO(2))
|
||||
S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
|
||||
|
||||
! Dump results
|
||||
|
||||
@ -91,7 +90,8 @@ subroutine print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
|
||||
write(*,'(A40,F13.6,A3)') ' UHF LUMO b energy:',LUMO(2)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,I6)') ' 2S+1 :',spin_state
|
||||
write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0
|
||||
write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0
|
||||
write(*,'(A40,F13.6)') ' <S**2> (exact) :',S2_exact
|
||||
write(*,'(A40,F13.6)') ' <S**2> :',S2
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
@ -69,9 +69,9 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
if(minval(Omega) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response: A-B is not positive definite!!')
|
||||
|
||||
do ia=1,nS
|
||||
if(Omega(ia) < 0d0) Omega(ia) = 0d0
|
||||
end do
|
||||
! do ia=1,nS
|
||||
! if(Omega(ia) < 0d0) Omega(ia) = 0d0
|
||||
! end do
|
||||
|
||||
call ADAt(nS,AmB,1d0*sqrt(Omega),AmBSq)
|
||||
call ADAt(nS,AmB,1d0/sqrt(Omega),AmBIv)
|
||||
@ -83,9 +83,9 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
if(minval(Omega) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response: negative excitations!!')
|
||||
|
||||
do ia=1,nS
|
||||
if(Omega(ia) < 0d0) Omega(ia) = 0d0
|
||||
end do
|
||||
! do ia=1,nS
|
||||
! if(Omega(ia) < 0d0) Omega(ia) = 0d0
|
||||
! end do
|
||||
|
||||
Omega = sqrt(Omega)
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
|
||||
subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Omega,XpY,XmY,os)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
@ -13,6 +13,7 @@ subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
integer,intent(in) :: maxS
|
||||
double precision :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: XpY(nS,nS)
|
||||
@ -20,7 +21,6 @@ subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: debug = .false.
|
||||
integer :: ia,jb,i,j,a,b
|
||||
integer :: ixyz
|
||||
|
||||
@ -32,7 +32,7 @@ subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(f(nS,ncart))
|
||||
allocate(f(maxS,ncart))
|
||||
|
||||
! Initialization
|
||||
|
||||
@ -40,7 +40,7 @@ subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
|
||||
|
||||
! Compute dipole moments and oscillator strengths
|
||||
|
||||
do ia=1,nS
|
||||
do ia=1,maxS
|
||||
do ixyz=1,ncart
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
@ -53,24 +53,19 @@ subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
|
||||
end do
|
||||
f(:,:) = sqrt(2d0)*f(:,:)
|
||||
|
||||
do ia=1,nS
|
||||
do ia=1,maxS
|
||||
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
|
||||
end do
|
||||
|
||||
if(debug) then
|
||||
|
||||
write(*,*) '------------------------'
|
||||
write(*,*) ' Dipole moments (X Y Z) '
|
||||
write(*,*) '------------------------'
|
||||
call matout(nS,ncart,f)
|
||||
write(*,*) '---------------------------------------------------------------'
|
||||
write(*,*) ' Transition dipole moment (au) '
|
||||
write(*,*) '---------------------------------------------------------------'
|
||||
write(*,'(A3,5A12)') '#','X','Y','Z','dip. str.','osc. str.'
|
||||
write(*,*) '---------------------------------------------------------------'
|
||||
do ia=1,maxS
|
||||
write(*,'(I3,5F12.6)') ia,(f(ia,ixyz),ixyz=1,ncart),sum(f(ia,:)**2),os(ia)
|
||||
end do
|
||||
write(*,*) '---------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
write(*,*) '----------------------'
|
||||
write(*,*) ' Oscillator strengths '
|
||||
write(*,*) '----------------------'
|
||||
call matout(nS,1,os)
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine oscillator_strength
|
||||
|
||||
@ -21,10 +21,8 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: debug = .false.
|
||||
integer :: ia,jb,i,j,a,b
|
||||
integer :: ixyz
|
||||
integer,parameter :: maxS = 10
|
||||
integer :: ia,jb,j,b
|
||||
integer :: maxS = 10
|
||||
double precision :: S2
|
||||
double precision,parameter :: thres_vec = 0.1d0
|
||||
double precision,allocatable :: X(:)
|
||||
@ -33,20 +31,29 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(X(nS),Y(nS),os(nS))
|
||||
maxS = min(nS,maxS)
|
||||
allocate(X(nS),Y(nS),os(maxS))
|
||||
|
||||
! Compute oscillator strengths
|
||||
|
||||
os(:) = 0d0
|
||||
if(spin_allowed) call oscillator_strength(nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY,os)
|
||||
if(spin_allowed) call oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Omega,XpY,XmY,os)
|
||||
|
||||
! Print details about excitations
|
||||
|
||||
do ia=1,min(nS,maxS)
|
||||
do ia=1,maxS
|
||||
|
||||
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
||||
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
||||
|
||||
! <S**2> values
|
||||
|
||||
if(spin_allowed) then
|
||||
S2 = 0d0
|
||||
else
|
||||
S2 = 2d0
|
||||
end if
|
||||
|
||||
print*,'-------------------------------------------------------------'
|
||||
write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') &
|
||||
' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb, &
|
||||
Omega,XpY,XmY)
|
||||
subroutine print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb, &
|
||||
c,S,Omega,XpY,XmY)
|
||||
|
||||
! Print transition vectors for linear response calculation
|
||||
|
||||
@ -8,7 +8,7 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: spin_allowed
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
@ -20,54 +20,50 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
|
||||
integer,intent(in) :: nSt
|
||||
double precision :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision :: dipole_int_bb(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: c(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: Omega(nSt)
|
||||
double precision,intent(in) :: XpY(nSt,nSt)
|
||||
double precision,intent(in) :: XmY(nSt,nSt)
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: debug = .false.
|
||||
integer :: ia,jb,i,j,a,b
|
||||
integer :: ixyz
|
||||
integer :: ispin
|
||||
integer,parameter :: maxS = 10
|
||||
double precision :: S2
|
||||
integer :: ia,jb,j,b
|
||||
integer :: maxS = 10
|
||||
double precision,parameter :: thres_vec = 0.1d0
|
||||
double precision,allocatable :: X(:)
|
||||
double precision,allocatable :: Y(:)
|
||||
double precision,allocatable :: f(:,:)
|
||||
double precision,allocatable :: os(:)
|
||||
double precision,allocatable :: S2(:)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(X(nSt),Y(nSt),os(nSt))
|
||||
maxS = min(nSt,maxS)
|
||||
allocate(X(nSt),Y(nSt),os(maxS),S2(maxS))
|
||||
|
||||
! Compute oscillator strengths
|
||||
|
||||
os(:) = 0d0
|
||||
if(spin_allowed) call unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, &
|
||||
if(ispin == 1) call unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS, &
|
||||
dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os)
|
||||
|
||||
! Print details about excitations
|
||||
! Compute <S**2>
|
||||
|
||||
do ia=1,min(nSt,maxS)
|
||||
call unrestricted_S2_expval(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS,c,S,XpY,XmY,S2)
|
||||
|
||||
! Print details about spin-conserved excitations
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
do ia=1,maxS
|
||||
|
||||
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
||||
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
||||
|
||||
S2 = (nO(1) - nO(2))/2d0
|
||||
S2 = 2d0*S2+1d0
|
||||
S2 = 0.0d0
|
||||
do jb=1,nSa
|
||||
S2 = S2 + 4d0*(X(jb)**2 + Y(jb)**2)
|
||||
end do
|
||||
do jb=1,nSb
|
||||
S2 = S2 - 4d0*(X(nSa+jb)**2 + Y(nSa+jb)**2)
|
||||
end do
|
||||
|
||||
print*,'-------------------------------------------------------------'
|
||||
write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') &
|
||||
' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2
|
||||
' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2(ia)
|
||||
print*,'-------------------------------------------------------------'
|
||||
|
||||
! Spin-up transitions
|
||||
@ -109,6 +105,64 @@ subroutine print_unrestricted_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,n
|
||||
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Print details about spin-flip excitations
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
do ia=1,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,A11,F6.4)') &
|
||||
' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' <S**2> = ',S2(ia)
|
||||
print*,'-------------------------------------------------------------'
|
||||
|
||||
! Spin-up transitions
|
||||
|
||||
jb = 0
|
||||
do j=nC(1)+1,nO(1)
|
||||
do b=nO(2)+1,nBas-nR(2)
|
||||
jb = jb + 1
|
||||
if(abs(X(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A -> ',b,'B = ',X(jb)
|
||||
end do
|
||||
end do
|
||||
|
||||
jb = 0
|
||||
do j=nC(1)+1,nO(1)
|
||||
do b=nO(2)+1,nBas-nR(2)
|
||||
jb = jb + 1
|
||||
if(abs(Y(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A <- ',b,'B = ',Y(jb)
|
||||
end do
|
||||
end do
|
||||
|
||||
! Spin-down transitions
|
||||
|
||||
jb = 0
|
||||
do j=nC(2)+1,nO(2)
|
||||
do b=nO(1)+1,nBas-nR(1)
|
||||
jb = jb + 1
|
||||
if(abs(X(nSa+jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A -> ',b,'B = ',X(nSa+jb)
|
||||
end do
|
||||
end do
|
||||
|
||||
jb = 0
|
||||
do j=nC(2)+1,nO(2)
|
||||
do b=nO(1)+1,nBas-nR(1)
|
||||
jb = jb + 1
|
||||
if(abs(Y(nSa+jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A <- ',b,'B = ',Y(nSa+jb)
|
||||
end do
|
||||
end do
|
||||
write(*,*)
|
||||
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Thomas-Reiche-Kuhn sum rule
|
||||
|
||||
write(*,'(A30,F10.6)') 'Thomas-Reiche-Kuhn sum rule = ',sum(os(:))
|
||||
|
||||
177
src/LR/unrestricted_S2_expval.f90
Normal file
177
src/LR/unrestricted_S2_expval.f90
Normal file
@ -0,0 +1,177 @@
|
||||
subroutine unrestricted_S2_expval(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS,c,S,XpY,XmY,S2)
|
||||
|
||||
! Compute <S**2> for linear response excited states
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
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) :: nSa
|
||||
integer,intent(in) :: nSb
|
||||
integer,intent(in) :: nSt
|
||||
integer,intent(in) :: maxS
|
||||
double precision,intent(in) :: c(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: XpY(nSt,nSt)
|
||||
double precision,intent(in) :: XmY(nSt,nSt)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: m
|
||||
integer :: ia,i,a
|
||||
double precision :: S2_exact
|
||||
double precision :: S2_gs
|
||||
double precision,allocatable :: Xa(:,:), Xb(:,:), Ya(:,:), Yb(:,:)
|
||||
double precision,allocatable :: Xat(:,:),Xbt(:,:),Yat(:,:),Ybt(:,:)
|
||||
double precision,allocatable :: OO(:,:), OV(:,:), VO(:,:), VV(:,:)
|
||||
double precision,allocatable :: OOt(:,:),OVt(:,:),VOt(:,:),VVt(:,:)
|
||||
double precision,external :: trace_matrix
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: S2(maxS)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(OO(nO(1)-nC(1),nO(2)-nC(2)), OV(nO(1)-nC(1),nV(2)-nR(2)), VO(nV(1)-nR(1),nO(2)-nC(2)), VV(nV(1)-nR(1),nV(2)-nR(2)), &
|
||||
OOt(nO(2)-nC(2),nO(1)-nC(1)),OVt(nV(2)-nR(2),nO(1)-nC(1)),VOt(nO(2)-nC(2),nV(1)-nR(1)),VVt(nV(2)-nR(2),nV(1)-nR(1)))
|
||||
|
||||
! Overlap matrix between spin-up and spin-down orbitals
|
||||
|
||||
OO(:,:) = matmul(transpose(c(:,nC(1)+1:nO(1) ,1)),matmul(S,c(:,nC(2)+1:nO(2) ,2)))
|
||||
OV(:,:) = matmul(transpose(c(:,nC(1)+1:nO(1) ,1)),matmul(S,c(:,nO(2)+1:nBas-nR(2),2)))
|
||||
VO(:,:) = matmul(transpose(c(:,nO(1)+1:nBas-nR(1),1)),matmul(S,c(:,nC(2)+1:nO(2) ,2)))
|
||||
VV(:,:) = matmul(transpose(c(:,nO(1)+1:nBas-nR(1),1)),matmul(S,c(:,nO(2)+1:nBas-nR(2),2)))
|
||||
|
||||
OOt(:,:) = transpose(OO(:,:))
|
||||
OVt(:,:) = transpose(OV(:,:))
|
||||
VOt(:,:) = transpose(VO(:,:))
|
||||
VVt(:,:) = transpose(VV(:,:))
|
||||
|
||||
!-------------------------!
|
||||
! <S**2> for ground state !
|
||||
!-------------------------!
|
||||
|
||||
S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
|
||||
S2_gs = S2_exact + nO(2) - sum(OO(:,:)**2)
|
||||
|
||||
!------------------------------------------!
|
||||
! <S**2> for spin-conserved-excited states !
|
||||
!------------------------------------------!
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
allocate(Xa(nO(1)-nC(1),nV(1)-nR(1)), Ya(nO(1)-nC(1),nV(1)-nR(1)), Xb(nO(2)-nC(2),nV(2)-nR(2)), Yb(nO(2)-nC(2),nV(2)-nR(2)), &
|
||||
Xat(nV(1)-nR(1),nO(1)-nC(1)),Yat(nV(1)-nR(1),nO(1)-nC(1)),Xbt(nV(2)-nR(2),nO(2)-nC(2)),Ybt(nV(2)-nR(2),nO(2)-nC(2)))
|
||||
|
||||
do m=1,maxS
|
||||
|
||||
ia = 0
|
||||
do i=nC(1)+1,nO(1)
|
||||
do a=1,nV(1)-nR(1)
|
||||
ia = ia + 1
|
||||
Xa(i,a) = 0.5d0*(XpY(m,ia) + XmY(m,ia))
|
||||
Ya(i,a) = 0.5d0*(XpY(m,ia) - XmY(m,ia))
|
||||
end do
|
||||
end do
|
||||
|
||||
ia = 0
|
||||
do i=nC(2)+1,nO(2)
|
||||
do a=1,nV(2)-nR(2)
|
||||
ia = ia + 1
|
||||
Xb(i,a) = 0.5d0*(XpY(m,nSa+ia) + XmY(m,nSa+ia))
|
||||
Yb(i,a) = 0.5d0*(XpY(m,nSa+ia) - XmY(m,nSa+ia))
|
||||
end do
|
||||
end do
|
||||
|
||||
Xat(:,:) = transpose(Xa(:,:))
|
||||
Xbt(:,:) = transpose(Xb(:,:))
|
||||
Yat(:,:) = transpose(Ya(:,:))
|
||||
Ybt(:,:) = transpose(Yb(:,:))
|
||||
|
||||
S2(m) = S2_gs &
|
||||
+ trace_matrix(nV(1),matmul(Xat,matmul(OO,matmul(OOt,Xa)))) &
|
||||
+ trace_matrix(nV(2),matmul(Xbt,matmul(OOt,matmul(OO,Xb)))) &
|
||||
- trace_matrix(nO(1),matmul(Xa,matmul(VO,matmul(VOt,Xat)))) &
|
||||
- trace_matrix(nO(2),matmul(Xb,matmul(OVt,matmul(OV,Xbt)))) &
|
||||
- 2d0*trace_matrix(nO(1),matmul(OO,matmul(Xb,matmul(VVt,Xat)))) &
|
||||
|
||||
- 2d0*trace_matrix(nV(2),matmul(OVt,matmul(Xa,matmul(VO,Yb)))) &
|
||||
- 2d0*trace_matrix(nV(1),matmul(VO,matmul(Xb,matmul(OVt,Ya)))) &
|
||||
|
||||
- trace_matrix(nV(1),matmul(Yat,matmul(OO,matmul(OOt,Ya)))) &
|
||||
- trace_matrix(nV(2),matmul(Ybt,matmul(OOt,matmul(OO,Yb)))) &
|
||||
+ trace_matrix(nO(1),matmul(Ya,matmul(VO,matmul(VOt,Yat)))) &
|
||||
+ trace_matrix(nO(2),matmul(Yb,matmul(OVt,matmul(OV,Ybt)))) &
|
||||
+ 2d0*trace_matrix(nO(1),matmul(Ya,matmul(VV,matmul(Ybt,OOt))))
|
||||
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------!
|
||||
! <S**2> for spin-conserved-excited states !
|
||||
!------------------------------------------!
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
allocate(Xa(nO(1)-nC(1),nV(2)-nR(2)), Ya(nO(1)-nC(1),nV(2)-nR(2)), Xb(nO(2)-nC(2),nV(1)-nR(1)), Yb(nO(2)-nC(2),nV(1)-nR(1)), &
|
||||
Xat(nV(2)-nR(2),nO(1)-nC(1)),Yat(nV(2)-nR(2),nO(1)-nC(1)),Xbt(nV(1)-nR(1),nO(2)-nC(2)),Ybt(nV(1)-nR(1),nO(2)-nC(2)))
|
||||
|
||||
do m=1,maxS
|
||||
|
||||
ia = 0
|
||||
do i=nC(1)+1,nO(1)
|
||||
do a=1,nV(2)-nR(2)
|
||||
ia = ia + 1
|
||||
Xa(i,a) = 0.5d0*(XpY(m,ia) + XmY(m,ia))
|
||||
Ya(i,a) = 0.5d0*(XpY(m,ia) - XmY(m,ia))
|
||||
end do
|
||||
end do
|
||||
|
||||
ia = 0
|
||||
do i=nC(2)+1,nO(2)
|
||||
do a=1,nV(1)-nR(1)
|
||||
ia = ia + 1
|
||||
Xb(i,a) = 0.5d0*(XpY(m,nSa+ia) + XmY(m,nSa+ia))
|
||||
Yb(i,a) = 0.5d0*(XpY(m,nSa+ia) - XmY(m,nSa+ia))
|
||||
end do
|
||||
end do
|
||||
|
||||
Xat(:,:) = transpose(Xa(:,:))
|
||||
Xbt(:,:) = transpose(Xb(:,:))
|
||||
Yat(:,:) = transpose(Ya(:,:))
|
||||
Ybt(:,:) = transpose(Yb(:,:))
|
||||
|
||||
S2(m) = 0d0
|
||||
|
||||
! S2(m) = S2_gs &
|
||||
! + trace_matrix(nV(1),matmul(Xat,matmul(OO,matmul(OOt,Xa)))) &
|
||||
! + trace_matrix(nV(2),matmul(Xbt,matmul(OOt,matmul(OO,Xb)))) &
|
||||
! - trace_matrix(nO(1),matmul(Xa,matmul(VO,matmul(VOt,Xat)))) &
|
||||
! - trace_matrix(nO(2),matmul(Xb,matmul(OVt,matmul(OV,Xbt)))) &
|
||||
! - 2d0*trace_matrix(nO(1),matmul(OO,matmul(Xb,matmul(VVt,Xat)))) &
|
||||
!
|
||||
! - 2d0*trace_matrix(nV(2),matmul(OVt,matmul(Xa,matmul(VO,Yb)))) &
|
||||
! - 2d0*trace_matrix(nV(1),matmul(VO,matmul(Xb,matmul(OVt,Ya)))) &
|
||||
!
|
||||
! - trace_matrix(nV(1),matmul(Yat,matmul(OO,matmul(OOt,Ya)))) &
|
||||
! - trace_matrix(nV(2),matmul(Ybt,matmul(OOt,matmul(OO,Yb)))) &
|
||||
! + trace_matrix(nO(1),matmul(Ya,matmul(VO,matmul(VOt,Yat)))) &
|
||||
! + trace_matrix(nO(2),matmul(Yb,matmul(OVt,matmul(OV,Ybt)))) &
|
||||
! + 2d0*trace_matrix(nO(1),matmul(Ya,matmul(VV,matmul(Ybt,OOt))))
|
||||
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine unrestricted_S2_expval
|
||||
@ -35,7 +35,7 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
|
||||
! Local variables
|
||||
|
||||
integer :: ia
|
||||
double precision :: trace_matrix
|
||||
double precision,external :: trace_matrix
|
||||
double precision,allocatable :: A(:,:)
|
||||
double precision,allocatable :: B(:,:)
|
||||
double precision,allocatable :: ApB(:,:)
|
||||
@ -90,9 +90,9 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
|
||||
if(minval(Omega) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response: A-B is not positive definite!!')
|
||||
|
||||
do ia=1,nSt
|
||||
if(Omega(ia) < 0d0) Omega(ia) = 0d0
|
||||
end do
|
||||
! do ia=1,nSt
|
||||
! if(Omega(ia) < 0d0) Omega(ia) = 0d0
|
||||
! end do
|
||||
|
||||
call ADAt(nSt,AmB,1d0*sqrt(Omega),AmBSq)
|
||||
call ADAt(nSt,AmB,1d0/sqrt(Omega),AmBIv)
|
||||
@ -104,9 +104,9 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
|
||||
if(minval(Omega) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response: negative excitations!!')
|
||||
|
||||
do ia=1,nSt
|
||||
if(Omega(ia) < 0d0) Omega(ia) = 0d0
|
||||
end do
|
||||
! do ia=1,nSt
|
||||
! if(Omega(ia) < 0d0) Omega(ia) = 0d0
|
||||
! end do
|
||||
|
||||
Omega = sqrt(Omega)
|
||||
|
||||
|
||||
@ -121,9 +121,6 @@ subroutine unrestricted_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa
|
||||
end do
|
||||
end do
|
||||
|
||||
print*,'nSa,nSb,nSt',nSa,nSb,nSt
|
||||
call matout(nSt,nSt,A_lr)
|
||||
|
||||
end if
|
||||
|
||||
!-----------------------------------------------
|
||||
@ -144,10 +141,8 @@ subroutine unrestricted_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa
|
||||
do j=nC(1)+1,nO(1)
|
||||
do b=nO(2)+1,nBas-nR(2)
|
||||
jb = jb + 1
|
||||
! print*,'(',i,'A',a,'B) -> (',j,'A',b,'B)'
|
||||
A_lr(ia,jb) = (e(a,2) - e(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
|
||||
- (1d0 - delta_dRPA)*lambda*ERI_abab(a,j,b,i)
|
||||
|
||||
- (1d0 - delta_dRPA)*lambda*ERI_aabb(i,b,j,a)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -165,17 +160,13 @@ subroutine unrestricted_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa
|
||||
jb = jb + 1
|
||||
|
||||
A_lr(nSa+ia,nSa+jb) = (e(a,1) - e(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
|
||||
- (1d0 - delta_dRPA)*lambda*ERI_abab(i,b,j,a)
|
||||
! print*,'(',i,'A',a,'B) -> (',j,'A',b,'B) -> ',A_lr(nSa+ia,nSa+jb)
|
||||
- (1d0 - delta_dRPA)*lambda*ERI_aabb(b,i,a,j)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
print*,'nSa,nSb,nSt',nSa,nSb,nSt
|
||||
call matout(nSt,nSt,A_lr)
|
||||
|
||||
end if
|
||||
|
||||
|
||||
|
||||
@ -139,7 +139,7 @@ subroutine unrestricted_linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa
|
||||
do b=nO(1)+1,nBas-nR(1)
|
||||
jb = jb + 1
|
||||
|
||||
B_lr(ia,nSa+jb) = - (1d0 - delta_dRPA)*lambda*ERI_abab(i,a,b,j)
|
||||
B_lr(ia,nSa+jb) = - (1d0 - delta_dRPA)*lambda*ERI_aabb(i,j,b,a)
|
||||
|
||||
end do
|
||||
end do
|
||||
@ -157,7 +157,7 @@ subroutine unrestricted_linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa
|
||||
do b=nO(2)+1,nBas-nR(2)
|
||||
jb = jb + 1
|
||||
|
||||
B_lr(nSa+ia,jb) = - (1d0 - delta_dRPA)*lambda*ERI_abab(b,j,i,a)
|
||||
B_lr(nSa+ia,jb) = - (1d0 - delta_dRPA)*lambda*ERI_aabb(j,i,a,b)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os)
|
||||
subroutine unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS,dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
@ -17,6 +17,7 @@ subroutine unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipo
|
||||
integer,intent(in) :: nSa
|
||||
integer,intent(in) :: nSb
|
||||
integer,intent(in) :: nSt
|
||||
integer,intent(in) :: maxS
|
||||
double precision :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision :: dipole_int_bb(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: Omega(nSt)
|
||||
@ -25,7 +26,6 @@ subroutine unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipo
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: debug = .false.
|
||||
integer :: ia,jb,i,j,a,b
|
||||
integer :: ixyz
|
||||
|
||||
@ -33,11 +33,11 @@ subroutine unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipo
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: os(nSt)
|
||||
double precision :: os(maxS)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(f(nSt,ncart))
|
||||
allocate(f(maxS,ncart))
|
||||
|
||||
! Initialization
|
||||
|
||||
@ -45,7 +45,7 @@ subroutine unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipo
|
||||
|
||||
! Compute dipole moments and oscillator strengths
|
||||
|
||||
do ia=1,nSt
|
||||
do ia=1,maxS
|
||||
do ixyz=1,ncart
|
||||
|
||||
jb = 0
|
||||
@ -67,24 +67,19 @@ subroutine unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipo
|
||||
end do
|
||||
end do
|
||||
|
||||
do ia=1,nSt
|
||||
do ia=1,maxS
|
||||
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
|
||||
end do
|
||||
|
||||
if(debug) then
|
||||
|
||||
write(*,*) '------------------------'
|
||||
write(*,*) ' Dipole moments (X Y Z) '
|
||||
write(*,*) '------------------------'
|
||||
call matout(nS,ncart,f)
|
||||
write(*,*) '---------------------------------------------------------------'
|
||||
write(*,*) ' Transition dipole moment (au) '
|
||||
write(*,*) '---------------------------------------------------------------'
|
||||
write(*,'(A3,5A12)') '#','X','Y','Z','dip. str.','osc. str.'
|
||||
write(*,*) '---------------------------------------------------------------'
|
||||
do ia=1,maxS
|
||||
write(*,'(I3,5F12.6)') ia,(f(ia,ixyz),ixyz=1,ncart),sum(f(ia,:)**2),os(ia)
|
||||
end do
|
||||
write(*,*) '---------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
write(*,*) '----------------------'
|
||||
write(*,*) ' Oscillator strengths '
|
||||
write(*,*) '----------------------'
|
||||
call matout(nS,1,os)
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine unrestricted_oscillator_strength
|
||||
|
||||
@ -98,8 +98,8 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
||||
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcBSE(ispin), &
|
||||
OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
||||
call print_excitation('BSE@UG0W0',5,nS_sc,OmBSE_sc)
|
||||
call print_unrestricted_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
||||
! call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
! OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
||||
|
||||
!-------------------------------------------------
|
||||
! Compute the dynamical screening at the BSE level
|
||||
@ -131,6 +131,8 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
||||
|
||||
allocate(OmBSE_sf(nS_sf),XpY_BSE_sf(nS_sf,nS_sf),XmY_BSE_sf(nS_sf,nS_sf))
|
||||
|
||||
! Compute spin-flip BSE excitation energies
|
||||
|
||||
call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,1d0, &
|
||||
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcBSE(ispin), &
|
||||
OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
|
||||
|
||||
@ -117,7 +117,7 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,n
|
||||
chi = chi + rho(i,j,kc,1)*rho(a,b,kc,2)*Omega(kc)/eps
|
||||
enddo
|
||||
|
||||
A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI_abab(i,b,j,a) + 2d0*lambda*chi
|
||||
A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI_aabb(i,b,j,a) + 2d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
@ -141,7 +141,7 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,n
|
||||
chi = chi + rho(i,j,kc,2)*rho(a,b,kc,1)*Omega(kc)/eps
|
||||
enddo
|
||||
|
||||
A_lr(nSa+ia,nSa+jb) = A_lr(nSa+ia,nSa+jb) - lambda*ERI_abab(b,i,a,j) + 2d0*lambda*chi
|
||||
A_lr(nSa+ia,nSa+jb) = A_lr(nSa+ia,nSa+jb) - lambda*ERI_aabb(b,i,a,j) + 2d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -118,7 +118,7 @@ subroutine unrestricted_Bethe_Salpeter_B_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,n
|
||||
chi = chi + rho(i,b,kc,1)*rho(a,j,kc,2)*Omega(kc)/eps
|
||||
enddo
|
||||
|
||||
B_lr(ia,nSa+jb) = B_lr(ia,nSa+jb) - lambda*ERI_abab(i,a,b,j) + 2d0*lambda*chi
|
||||
B_lr(ia,nSa+jb) = B_lr(ia,nSa+jb) - lambda*ERI_aabb(i,j,b,a) + 2d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
@ -142,7 +142,7 @@ subroutine unrestricted_Bethe_Salpeter_B_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,n
|
||||
chi = chi + rho(i,b,kc,2)*rho(a,j,kc,1)*Omega(kc)/eps
|
||||
enddo
|
||||
|
||||
B_lr(nSa+ia,jb) = B_lr(nSa+ia,jb) - lambda*ERI_abab(b,j,i,a) + 2d0*lambda*chi
|
||||
B_lr(nSa+ia,jb) = B_lr(nSa+ia,jb) - lambda*ERI_aabb(j,i,a,b) + 2d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -52,7 +52,7 @@ debug:
|
||||
|
||||
.DEFAULT_GOAL := default
|
||||
.PHONY: default debug
|
||||
.PRECIOUS: $(LDIR)/%.a %/Makefile
|
||||
.PRECIOUS: $(wildcard $(LDIR)/*.a) $(wildcard $(SDIR)/*/Makefile)
|
||||
|
||||
clean:
|
||||
rm -f -- $(patsubst %/,$(LDIR)/%.a,$(wildcard */)) ; \
|
||||
|
||||
@ -356,7 +356,8 @@ program QuAcK
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(ERI_MO_aaaa(nBas,nBas,nBas,nBas),ERI_MO_aabb(nBas,nBas,nBas,nBas),ERI_MO_bbbb(nBas,nBas,nBas,nBas))
|
||||
allocate(ERI_MO_aaaa(nBas,nBas,nBas,nBas),ERI_MO_aabb(nBas,nBas,nBas,nBas), &
|
||||
ERI_MO_bbbb(nBas,nBas,nBas,nBas),ERI_MO_abab(nBas,nBas,nBas,nBas))
|
||||
|
||||
! 4-index transform for (aa|aa) block
|
||||
|
||||
@ -382,10 +383,6 @@ program QuAcK
|
||||
ket2 = 2
|
||||
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_bbbb)
|
||||
|
||||
if(spin_flip) then
|
||||
|
||||
allocate(ERI_MO_abab(nBas,nBas,nBas,nBas))
|
||||
|
||||
! 4-index transform for (ab|ab) block
|
||||
|
||||
bra1 = 1
|
||||
@ -394,9 +391,6 @@ program QuAcK
|
||||
ket2 = 2
|
||||
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_abab)
|
||||
|
||||
end if
|
||||
|
||||
|
||||
else
|
||||
|
||||
! Memory allocation
|
||||
@ -618,7 +612,7 @@ program QuAcK
|
||||
if(unrestricted) then
|
||||
|
||||
call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb, &
|
||||
ERI_MO_bbbb,ERI_MO_abab,dipole_int_aa,dipole_int_bb,eHF)
|
||||
ERI_MO_bbbb,ERI_MO_abab,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
|
||||
|
||||
else
|
||||
|
||||
@ -675,7 +669,7 @@ program QuAcK
|
||||
if(unrestricted) then
|
||||
|
||||
call UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int_aa,dipole_int_bb,eHF)
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
|
||||
|
||||
else
|
||||
|
||||
@ -700,7 +694,7 @@ program QuAcK
|
||||
if(unrestricted) then
|
||||
|
||||
call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int_aa,dipole_int_bb,eHF)
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
|
||||
|
||||
else
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,e)
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,e,c,S)
|
||||
|
||||
! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
|
||||
|
||||
@ -24,6 +24,8 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: c(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
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)
|
||||
@ -87,8 +89,8 @@ 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_unrestricted_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
Omega_sc,XpY_sc,XmY_sc)
|
||||
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
c,S,Omega_sc,XpY_sc,XmY_sc)
|
||||
|
||||
deallocate(Omega_sc,XpY_sc,XmY_sc)
|
||||
|
||||
@ -111,8 +113,8 @@ 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_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sf,rho_sf,EcRPAx(ispin),Omega_sf,XpY_sf,XmY_sf)
|
||||
call print_excitation('URPAx ',6,nS_sf,Omega_sf)
|
||||
call print_unrestricted_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
|
||||
Omega_sf,XpY_sf,XmY_sf)
|
||||
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
|
||||
c,S,Omega_sf,XpY_sf,XmY_sf)
|
||||
|
||||
deallocate(Omega_sf,XpY_sf,XmY_sf)
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,e)
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,e,c,S)
|
||||
|
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! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
|
||||
|
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@ -24,6 +24,8 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
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double precision,intent(in) :: ENuc
|
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double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: c(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
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)
|
||||
@ -86,8 +88,8 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
call unrestricted_linear_response(ispin,.true.,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,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
|
||||
call print_excitation('URPA ',5,nS_sc,Omega_sc)
|
||||
call print_unrestricted_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
Omega_sc,XpY_sc,XmY_sc)
|
||||
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
c,S,Omega_sc,XpY_sc,XmY_sc)
|
||||
|
||||
|
||||
endif
|
||||
@ -109,8 +111,8 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
call unrestricted_linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
|
||||
call print_excitation('URPA ',6,nS_sf,Omega_sf)
|
||||
call print_unrestricted_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
|
||||
Omega_sf,XpY_sf,XmY_sf)
|
||||
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
|
||||
c,S,Omega_sf,XpY_sf,XmY_sf)
|
||||
|
||||
endif
|
||||
|
||||
|
||||
45
src/utils/print_excitation.f90
Normal file
45
src/utils/print_excitation.f90
Normal file
@ -0,0 +1,45 @@
|
||||
subroutine print_excitation(method,ispin,nS,Omega)
|
||||
|
||||
! Print excitation energies for a given spin manifold
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character*12,intent(in) :: method
|
||||
integer,intent(in) :: ispin,nS
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
character*14 :: spin_manifold
|
||||
integer,parameter :: maxS = 32
|
||||
integer :: ia
|
||||
|
||||
if(ispin == 1) spin_manifold = 'singlet'
|
||||
if(ispin == 2) spin_manifold = 'triplet'
|
||||
if(ispin == 3) spin_manifold = 'alpha-beta'
|
||||
if(ispin == 4) spin_manifold = 'alpha-alpha'
|
||||
if(ispin == 5) spin_manifold = 'spin-conserved'
|
||||
if(ispin == 6) spin_manifold = 'spin-flip'
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
write(*,'(1X,A14,A14,A14,A9)') method,' calculation: ',spin_manifold,' manifold'
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
|
||||
'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
|
||||
do ia=1,min(nS,maxS)
|
||||
write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') &
|
||||
'|',ia,'|',Omega(ia),'|',Omega(ia)*HaToeV,'|'
|
||||
enddo
|
||||
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_excitation
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user