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S^2 spin flip almost OK

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This commit is contained in:
Pierre-Francois Loos 2020-10-05 23:00:56 +02:00
parent 3d2ca7529f
commit 73e6c58852
20 changed files with 79 additions and 103 deletions
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2
include/parameters.h
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@ -1,6 +1,6 @@
integer,parameter :: ncart = 3
integer,parameter :: nspin = 2
integer,parameter :: nsp = 3
integer,parameter :: nsp = 3
integer,parameter :: maxEns = 10
integer,parameter :: maxShell = 512
integer,parameter :: maxL = 7

6
input/options
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@ -4,8 +4,8 @@
# CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5
# spin: singlet triplet spin_conserved spin_flip TDA
T T T T F
# spin: TDA singlet triplet spin_conserved spin_flip
F T T T T
# 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
@ -13,6 +13,6 @@
# ACFDT: AC Kx XBS
F F T
# BSE: BSE dBSE dTDA evDyn
F F T F
T F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

7
src/CI/UCIS.f90
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@ -1,4 +1,4 @@
subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, &
subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,eHF,cHF,S)
! Perform configuration interaction single calculation`
@ -22,7 +22,6 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart,nspin)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart,nspin)
@ -72,7 +71,7 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
allocate(A_sc(nS_sc,nS_sc),Omega_sc(nS_sc))
call unrestricted_linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,lambda,eHF, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,A_sc)
ERI_aaaa,ERI_aabb,ERI_bbbb,A_sc)
if(dump_matrix) then
print*,'CIS matrix (spin-conserved transitions)'
@ -112,7 +111,7 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
allocate(A_sf(nS_sf,nS_sf),Omega_sf(nS_sf),Z_sf(nS_sf,nS_sf))
call unrestricted_linear_response_A_matrix(ispin,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,lambda,eHF, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,A_sf)
ERI_aaaa,ERI_aabb,ERI_bbbb,A_sf)
if(dump_matrix) then
print*,'CIS matrix (spin-conserved transitions)'

2
src/utils/print_excitation.f90 → src/LR/print_excitation.f90
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@ -14,7 +14,7 @@ subroutine print_excitation(method,ispin,nS,Omega)
! Local variables
character*14 :: spin_manifold
integer,parameter :: maxS = 32
integer,parameter :: maxS = 10
integer :: ia
if(ispin == 1) spin_manifold = 'singlet'

32
src/LR/unrestricted_S2_expval.f90
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@ -152,23 +152,23 @@ subroutine unrestricted_S2_expval(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS,c,S
Yat(:,:) = transpose(Ya(:,:))
Ybt(:,:) = transpose(Yb(:,:))
S2(m) = 0d0
S2(m) = S2_gs &
! 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))))
+ trace_matrix(nV(1),matmul(Xbt,matmul(OOt,matmul(OO,Xb)))) &
- trace_matrix(nO(2),matmul(Xb,matmul(VO,matmul(VOt,Xbt)))) &
+ trace_matrix(nO(2),matmul(Xb,VO))**2 &
+ trace_matrix(nV(2),matmul(Yat,matmul(OO,matmul(OOt,Ya)))) &
+ trace_matrix(nO(1),matmul(Ya,matmul(OVt,matmul(OV,Yat)))) &
+ trace_matrix(nO(1),matmul(Ya,OVt))**2 &
- 2d0*trace_matrix(nO(2),matmul(Xb,VO))*trace_matrix(nO(1),matmul(Ya,OVt)) &
+ trace_matrix(nV(2),matmul(Xat,matmul(OO,matmul(OOt,Xa)))) &
- trace_matrix(nO(1),matmul(Xa,matmul(OVt,matmul(OV,Xat)))) &
+ trace_matrix(nO(1),matmul(Xa,OVt))**2 &
+ trace_matrix(nV(1),matmul(Ybt,matmul(OOt,matmul(OO,Yb)))) &
- trace_matrix(nO(2),matmul(Yb,matmul(VO,matmul(VOt,Ybt)))) &
+ trace_matrix(nV(1),matmul(Ybt,VOt))**2 &
- 2d0*trace_matrix(nO(1),matmul(Xa,OVt))*trace_matrix(nO(2),matmul(Yb,VO))
end do

11
src/LR/unrestricted_linear_response.f90
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@ -1,5 +1,5 @@
subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
e,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcRPA,Omega,XpY,XmY)
e,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,Omega,XpY,XmY)
! Compute linear response for unrestricted formalism
@ -27,7 +27,6 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: OmRPA(nS_sc)
double precision,intent(in) :: rho_RPA(nBas,nBas,nS_sc,nspin)
@ -58,11 +57,11 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
! Build A and B matrices
call unrestricted_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,A)
ERI_aaaa,ERI_aabb,ERI_bbbb,A)
if(BSE) &
call unrestricted_Bethe_Salpeter_A_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,A)
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,A)
! Tamm-Dancoff approximation
@ -70,11 +69,11 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
if(.not. TDA) then
call unrestricted_linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,B)
ERI_aaaa,ERI_aabb,ERI_bbbb,B)
if(BSE) &
call unrestricted_Bethe_Salpeter_B_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,B)
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,B)
end if

3
src/LR/unrestricted_linear_response_A_matrix.f90
View File

@ -1,5 +1,5 @@
subroutine unrestricted_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda, &
e,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,A_lr)
e,ERI_aaaa,ERI_aabb,ERI_bbbb,A_lr)
! Compute linear response
@ -23,7 +23,6 @@ subroutine unrestricted_linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
! Local variables

3
src/LR/unrestricted_linear_response_B_matrix.f90
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@ -1,5 +1,5 @@
subroutine unrestricted_linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,B_lr)
ERI_aaaa,ERI_aabb,ERI_bbbb,B_lr)
! Compute linear response
@ -22,7 +22,6 @@ subroutine unrestricted_linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
! Local variables

9
src/MBPT/UG0W0.f90
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@ -1,5 +1,5 @@
subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,eGW)
! Perform unrestricted G0W0 calculation
@ -40,7 +40,6 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
@ -118,7 +117,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
ispin = 1
call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
if(print_W) call print_excitation('RPA@UHF ',5,nS_sc,OmRPA)
@ -167,7 +166,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
! Compute RPA correlation energy
call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
! Dump results
@ -182,7 +181,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
if(BSE) then
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,eHF,eGW,EcBSE)
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF,eGW,EcBSE)
! if(exchange_kernel) then
!

7
src/MBPT/evUGW.f90
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@ -1,6 +1,6 @@
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc, &
ERHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,eG0W0)
ERHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation
@ -45,7 +45,6 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
@ -155,7 +154,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
if(.not. GW0 .or. nSCF == 0) then
call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
endif
@ -256,7 +255,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
if(BSE) then
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb,eGW,eGW,EcBSE)
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eGW,eGW,EcBSE)
! if(exchange_kernel) then

13
src/MBPT/unrestricted_Bethe_Salpeter.f90
View File

@ -1,5 +1,5 @@
subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,eW,eGW,EcBSE)
! Compute the Bethe-Salpeter excitation energies
@ -29,7 +29,6 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
@ -76,7 +75,7 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
! Compute spin-conserved RPA screening
call unrestricted_linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
eW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
@ -95,7 +94,7 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
! Compute spin-conserved BSE excitation energies
call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcBSE(ispin), &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,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(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
@ -107,7 +106,7 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
if(dBSE) &
call unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,nS_sc, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
OmRPA,rho_RPA,OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
deallocate(OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
@ -134,7 +133,7 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
! 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), &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin), &
OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
call print_excitation('BSE@UG0W0',6,nS_sf,OmBSE_sf)
@ -145,7 +144,7 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
if(dBSE) &
call unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,nS_sc, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
OmRPA,rho_RPA,OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
deallocate(OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)

3
src/MBPT/unrestricted_Bethe_Salpeter_A_matrix.f90
View File

@ -1,5 +1,5 @@
subroutine unrestricted_Bethe_Salpeter_A_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,eGW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega,rho,A_lr)
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega,rho,A_lr)
! Compute the extra term for Bethe-Salpeter equation for linear response in the unrestricted formalism
@ -24,7 +24,6 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,n
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega(nS_sc)
double precision,intent(in) :: rho(nBas,nBas,nS_sc,nspin)

3
src/MBPT/unrestricted_Bethe_Salpeter_A_matrix_dynamic.f90
View File

@ -1,5 +1,5 @@
subroutine unrestricted_Bethe_Salpeter_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,eGW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,OmBSE,A_dyn)
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,OmBSE,A_dyn)
! Compute the extra term for dynamical Bethe-Salpeter equation for linear response in the unrestricted formalism
@ -24,7 +24,6 @@ subroutine unrestricted_Bethe_Salpeter_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: OmRPA(nS_sc)
double precision,intent(in) :: rho_RPA(nBas,nBas,nS_sc,nspin)
double precision,intent(in) :: OmBSE

3
src/MBPT/unrestricted_Bethe_Salpeter_B_matrix.f90
View File

@ -1,5 +1,5 @@
subroutine unrestricted_Bethe_Salpeter_B_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega,rho,B_lr)
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega,rho,B_lr)
! Compute the extra term for Bethe-Salpeter equation for linear response
@ -23,7 +23,6 @@ subroutine unrestricted_Bethe_Salpeter_B_matrix(ispin,eta,nBas,nC,nO,nV,nR,nSa,n
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega(nS_sc)
double precision,intent(in) :: rho(nBas,nBas,nS_sc,nspin)

3
src/MBPT/unrestricted_Bethe_Salpeter_ZA_matrix_dynamic.f90
View File

@ -1,5 +1,5 @@
subroutine unrestricted_Bethe_Salpeter_ZA_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,eGW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,OmBSE,ZA_dyn)
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,OmBSE,ZA_dyn)
! Compute the extra term for dynamical Bethe-Salpeter equation for linear response in the unrestricted formalism
@ -24,7 +24,6 @@ subroutine unrestricted_Bethe_Salpeter_ZA_matrix_dynamic(ispin,eta,nBas,nC,nO,nV
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: OmRPA(nS_sc)
double precision,intent(in) :: rho_RPA(nBas,nBas,nS_sc,nspin)
double precision,intent(in) :: OmBSE

7
src/MBPT/unrestricted_Bethe_Salpeter_dynamic_perturbation.f90
View File

@ -1,5 +1,5 @@
subroutine unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,nS_sc,eGW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
OmRPA,rho_RPA,OmBSE,XpY_BSE,XmY_BSE)
! Compute dynamical effects via perturbation theory for BSE
@ -27,7 +27,6 @@ subroutine unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
double precision,intent(in) :: OmRPA(nS_sc)
@ -85,12 +84,12 @@ subroutine unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,
! Resonant part of the BSE correction for dynamical TDA
call unrestricted_Bethe_Salpeter_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,1d0,eGW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,OmBSE(ia),A_dyn)
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,OmBSE(ia),A_dyn)
! Renormalization factor of the resonant parts for dynamical TDA
call unrestricted_Bethe_Salpeter_ZA_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,1d0,eGW, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,OmBSE(ia),ZA_dyn)
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,OmBSE(ia),ZA_dyn)
ZDyn(ia) = dot_product(X,matmul(ZA_dyn,X))
OmDyn(ia) = dot_product(X,matmul( A_dyn,X))

24
src/QuAcK/QuAcK.f90
View File

@ -70,7 +70,6 @@ program QuAcK
double precision,allocatable :: ERI_MO_aaaa(:,:,:,:)
double precision,allocatable :: ERI_MO_aabb(:,:,:,:)
double precision,allocatable :: ERI_MO_bbbb(:,:,:,:)
double precision,allocatable :: ERI_MO_abab(:,:,:,:)
double precision,allocatable :: ERI_ERF_AO(:,:,:,:)
double precision,allocatable :: ERI_ERF_MO(:,:,:,:)
double precision,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:)
@ -169,7 +168,7 @@ program QuAcK
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
singlet,triplet,spin_conserved,spin_flip,TDA, &
TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
COHSEX,SOSEX,TDA_W,G0W,GW0, &
@ -356,8 +355,7 @@ 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),ERI_MO_abab(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))
! 4-index transform for (aa|aa) block
@ -383,14 +381,6 @@ program QuAcK
ket2 = 2
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_bbbb)
! 4-index transform for (ab|ab) block
bra1 = 1
bra2 = 2
ket1 = 1
ket2 = 2
call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO_abab)
else
! Memory allocation
@ -612,7 +602,7 @@ 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,cHF,S)
ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
else
@ -669,7 +659,7 @@ 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,cHF,S)
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
else
@ -694,7 +684,7 @@ 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,cHF,S)
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
else
@ -821,7 +811,7 @@ program QuAcK
if(unrestricted) then
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab, &
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,eG0W0)
else
@ -849,7 +839,7 @@ program QuAcK
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc, &
EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int_aa,dipole_int_bb, &
EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
PHF,cHF,eHF,eG0W0)
else

30
src/QuAcK/read_options.f90
View File

@ -1,11 +1,11 @@
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
singlet,triplet,spin_conserved,spin_flip,TDA, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
COHSEX,SOSEX,TDA_W,G0W,GW0, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn, &
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
COHSEX,SOSEX,TDA_W,G0W,GW0, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Read desired methods
@ -26,11 +26,11 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: DIIS_CC
integer,intent(out) :: n_diis_CC
logical,intent(out) :: TDA
logical,intent(out) :: singlet
logical,intent(out) :: triplet
logical,intent(out) :: spin_conserved
logical,intent(out) :: spin_flip
logical,intent(out) :: TDA
integer,intent(out) :: maxSCF_GF
double precision,intent(out) :: thresh_GF
@ -115,20 +115,20 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
! Read excited state options
TDA = .false.
singlet = .false.
triplet = .false.
spin_conserved = .false.
spin_flip = .false.
TDA = .false.
read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5
if(answer1 == 'T') singlet = .true.
if(answer2 == 'T') triplet = .true.
if(answer3 == 'T') spin_conserved = .true.
if(answer4 == 'T') spin_flip = .true.
if(answer5 == 'T') TDA = .true.
if(answer1 == 'T') TDA = .true.
if(answer2 == 'T') singlet = .true.
if(answer3 == 'T') triplet = .true.
if(answer4 == 'T') spin_conserved = .true.
if(answer5 == 'T') spin_flip = .true.
! Read Green function options

7
src/RPA/URPAx.f90
View File

@ -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,c,S)
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,e,c,S)
! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
@ -29,7 +29,6 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
@ -87,7 +86,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
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)
ERI_aaaa,ERI_aabb,ERI_bbbb,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(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)
@ -111,7 +110,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
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)
ERI_aaaa,ERI_aabb,ERI_bbbb,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(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)

7
src/RPA/UdRPA.f90
View File

@ -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,c,S)
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,e,c,S)
! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
@ -29,7 +29,6 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
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)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
@ -86,7 +85,7 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
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)
ERI_aaaa,ERI_aabb,ERI_bbbb,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(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)
@ -109,7 +108,7 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
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)
ERI_aaaa,ERI_aabb,ERI_bbbb,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(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)