mirror of
https://github.com/pfloos/quack
synced 2024-08-26 06:01:45 +02:00
sf-BSE
This commit is contained in:
parent
73e6c58852
commit
3433e3f99e
@ -7,13 +7,13 @@
|
||||
# drCCD rCCD lCCD pCCD
|
||||
F F F F
|
||||
# CIS* CIS(D) CID CISD
|
||||
T F F F
|
||||
F F F F
|
||||
# RPA* RPAx* ppRPA
|
||||
F F F
|
||||
# G0F2 evGF2 G0F3 evGF3
|
||||
F F F F
|
||||
# G0W0* evGW* qsGW
|
||||
F F F
|
||||
T F F
|
||||
# G0T0 evGT qsGT
|
||||
F F F
|
||||
# MCMP2
|
||||
|
@ -5,7 +5,7 @@
|
||||
# CC: maxSCF thresh DIIS n_diis
|
||||
64 0.0000001 T 5
|
||||
# spin: TDA singlet triplet spin_conserved spin_flip
|
||||
F T T T T
|
||||
T 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
|
||||
T F T F
|
||||
T T T F
|
||||
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||||
1000000 100000 10 0.3 10000 1234 T
|
||||
|
@ -38,9 +38,7 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
|
||||
|
||||
integer :: nS_ab,nS_ba,nS_sf
|
||||
double precision,allocatable :: A_sf(:,:)
|
||||
double precision,allocatable :: Z_sf(:,:)
|
||||
double precision,allocatable :: Omega_sf(:)
|
||||
integer ,allocatable :: order(:)
|
||||
|
||||
! Hello world
|
||||
|
||||
@ -80,9 +78,10 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
|
||||
endif
|
||||
|
||||
call diagonalize_matrix(nS_sc,A_sc,Omega_sc)
|
||||
A_sc(:,:) = transpose(A_sc)
|
||||
call print_excitation('UCIS ',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, &
|
||||
cHF,S,Omega_sc,transpose(A_sc),transpose(A_sc))
|
||||
cHF,S,Omega_sc,A_sc,A_sc)
|
||||
|
||||
if(dump_trans) then
|
||||
print*,'Spin-conserved CIS transition vectors'
|
||||
@ -108,7 +107,7 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
|
||||
nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
|
||||
nS_sf = nS_ab + nS_ba
|
||||
|
||||
allocate(A_sf(nS_sf,nS_sf),Omega_sf(nS_sf),Z_sf(nS_sf,nS_sf))
|
||||
allocate(A_sf(nS_sf,nS_sf),Omega_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,A_sf)
|
||||
@ -120,13 +119,10 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
|
||||
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)
|
||||
|
||||
A_sf(:,:) = transpose(A_sf)
|
||||
call print_excitation('UCIS ',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, &
|
||||
cHF,S,Omega_sf,transpose(A_sf),transpose(A_sf))
|
||||
cHF,S,Omega_sf,A_sf,A_sf)
|
||||
|
||||
if(dump_trans) then
|
||||
print*,'Spin-flip CIS transition vectors'
|
||||
|
@ -19,7 +19,6 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ia
|
||||
double precision :: trace_matrix
|
||||
double precision,allocatable :: A(:,:)
|
||||
double precision,allocatable :: B(:,:)
|
||||
@ -48,15 +47,20 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
|
||||
B = 0d0
|
||||
if(.not. TDA) then
|
||||
if(TDA) then
|
||||
|
||||
B(:,:) = 0d0
|
||||
XpY(:,:) = A(:,:)
|
||||
XmY(:,:) = 0d0
|
||||
call diagonalize_matrix(nS,XpY,Omega)
|
||||
XpY(:,:) = transpose(XpY(:,:))
|
||||
|
||||
else
|
||||
|
||||
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
|
||||
|
||||
if(BSE) call Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega_RPA,rho_RPA,B)
|
||||
|
||||
end if
|
||||
|
||||
! Build A + B and A - B matrices
|
||||
|
||||
ApB = A + B
|
||||
@ -95,6 +99,8 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
XmY = matmul(transpose(Z),AmBIv)
|
||||
call DA(nS,1d0*sqrt(Omega),XmY)
|
||||
|
||||
end if
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
|
||||
|
@ -14,7 +14,7 @@ subroutine print_excitation(method,ispin,nS,Omega)
|
||||
! Local variables
|
||||
|
||||
character*14 :: spin_manifold
|
||||
integer,parameter :: maxS = 10
|
||||
integer,parameter :: maxS = 20
|
||||
integer :: ia
|
||||
|
||||
if(ispin == 1) spin_manifold = 'singlet'
|
||||
|
@ -29,7 +29,7 @@ subroutine print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,n
|
||||
! Local variables
|
||||
|
||||
integer :: ia,jb,j,b
|
||||
integer :: maxS = 10
|
||||
integer :: maxS = 20
|
||||
double precision,parameter :: thres_vec = 0.1d0
|
||||
double precision,allocatable :: X(:)
|
||||
double precision,allocatable :: Y(:)
|
||||
|
@ -62,7 +62,7 @@ subroutine unrestricted_S2_expval(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS,c,S
|
||||
!-------------------------!
|
||||
|
||||
S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
|
||||
S2_gs = S2_exact + nO(2) - sum(OO(:,:)**2)
|
||||
S2_gs = S2_exact + dble(nO(2)) - sum(OO(:,:)**2)
|
||||
|
||||
!------------------------------------------!
|
||||
! <S**2> for spin-conserved-excited states !
|
||||
@ -152,7 +152,7 @@ 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) = S2_gs &
|
||||
S2(m) = S2_gs + dble(nO(2) - nO(1)) + 1d0 &
|
||||
|
||||
+ trace_matrix(nV(1),matmul(Xbt,matmul(OOt,matmul(OO,Xb)))) &
|
||||
- trace_matrix(nO(2),matmul(Xb,matmul(VO,matmul(VOt,Xbt)))) &
|
||||
|
@ -33,7 +33,6 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ia
|
||||
double precision,external :: trace_matrix
|
||||
double precision,allocatable :: A(:,:)
|
||||
double precision,allocatable :: B(:,:)
|
||||
@ -65,8 +64,15 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
|
||||
B = 0d0
|
||||
if(.not. TDA) then
|
||||
if(TDA) then
|
||||
|
||||
B(:,:) = 0d0
|
||||
XpY(:,:) = A(:,:)
|
||||
XmY(:,:) = 0d0
|
||||
call diagonalize_matrix(nSt,XpY,Omega)
|
||||
XpY(:,:) = transpose(XpY(:,:))
|
||||
|
||||
else
|
||||
|
||||
call unrestricted_linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,B)
|
||||
@ -75,8 +81,6 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
|
||||
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,OmRPA,rho_RPA,B)
|
||||
|
||||
end if
|
||||
|
||||
! Build A + B and A - B matrices
|
||||
|
||||
ApB = A + B
|
||||
@ -115,6 +119,8 @@ subroutine unrestricted_linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,
|
||||
XmY = matmul(transpose(Z),AmBIv)
|
||||
call DA(nSt,1d0*sqrt(Omega),XmY)
|
||||
|
||||
end if
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nSt,A))
|
||||
|
@ -1,6 +1,6 @@
|
||||
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
dBSE,dTDA,evDyn,singlet,triplet,linearize,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI,dipole_int,PHF,cHF,eHF,eGW)
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF,eGW)
|
||||
|
||||
! Perform G0W0 calculation
|
||||
|
||||
@ -29,12 +29,9 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
@ -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, &
|
||||
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,eGW)
|
||||
|
||||
! Perform unrestricted G0W0 calculation
|
||||
@ -33,15 +33,15 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
|
||||
integer,intent(in) :: nS(nspin)
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: Hc(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)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -180,8 +180,8 @@ 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,dipole_int_aa,dipole_int_bb,eHF,eGW,EcBSE)
|
||||
call unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,S, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF,eGW,EcBSE)
|
||||
|
||||
! if(exchange_kernel) then
|
||||
!
|
||||
|
@ -1,6 +1,6 @@
|
||||
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI, &
|
||||
dipole_int,PHF,cHF,eHF,eG0W0)
|
||||
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI, &
|
||||
dipole_int,eHF,eG0W0)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
|
||||
@ -32,10 +32,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: PHF(nBas,nBas)
|
||||
double precision,intent(in) :: eG0W0(nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
|
@ -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,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,eG0W0)
|
||||
ERHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF,eG0W0)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
|
||||
@ -39,9 +39,8 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
|
||||
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: eG0W0(nBas,nspin)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
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)
|
||||
@ -255,7 +254,7 @@ 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,dipole_int_aa,dipole_int_bb,eGW,eGW,EcBSE)
|
||||
S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eGW,eGW,EcBSE)
|
||||
|
||||
! if(exchange_kernel) then
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,SigC,Z,EcRPA,EcGM,EqsGW)
|
||||
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcRPA,EcGM,EqsGW)
|
||||
|
||||
|
||||
! Print one-electron energies and other stuff for qsGW
|
||||
@ -11,7 +11,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,Sig
|
||||
integer,intent(in) :: nBas,nO,nSCF
|
||||
double precision,intent(in) :: ENuc,EcRPA,EcGM,Conv,thresh
|
||||
double precision,intent(in) :: eHF(nBas),eGW(nBas),c(nBas),P(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas)
|
||||
double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
|
||||
double precision,intent(in) :: Z(nBas),SigC(nBas,nBas)
|
||||
|
||||
|
@ -223,7 +223,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
||||
! Print results
|
||||
|
||||
! call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
||||
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,SigCp,Z,EcRPA,EcGM,EqsGW)
|
||||
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigCp,Z,EcRPA,EcGM,EqsGW)
|
||||
|
||||
! Increment
|
||||
|
||||
|
@ -1,6 +1,6 @@
|
||||
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, &
|
||||
dipole_int_aa,dipole_int_bb,eW,eGW,EcBSE)
|
||||
nBas,nC,nO,nV,nR,nS,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,cW,eW,eGW,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies
|
||||
|
||||
@ -24,6 +24,8 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: cW(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: eW(nBas,nspin)
|
||||
double precision,intent(in) :: eGW(nBas,nspin)
|
||||
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||
@ -96,9 +98,9 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
||||
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,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, &
|
||||
! OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
||||
call print_excitation('BSE@UGW ',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, &
|
||||
cW,S,OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
||||
|
||||
!-------------------------------------------------
|
||||
! Compute the dynamical screening at the BSE level
|
||||
@ -136,7 +138,9 @@ subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,
|
||||
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)
|
||||
call print_excitation('BSE@UGW ',6,nS_sf,OmBSE_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, &
|
||||
cW,S,OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
|
||||
|
||||
!-------------------------------------------------
|
||||
! Compute the dynamical screening at the BSE level
|
||||
|
@ -56,7 +56,6 @@ program QuAcK
|
||||
double precision,allocatable :: T(:,:)
|
||||
double precision,allocatable :: V(:,:)
|
||||
double precision,allocatable :: Hc(:,:)
|
||||
double precision,allocatable :: H(:,:)
|
||||
double precision,allocatable :: X(:,:)
|
||||
double precision,allocatable :: dipole_int(:,:,:)
|
||||
double precision,allocatable :: dipole_int_aa(:,:,:)
|
||||
@ -64,7 +63,6 @@ program QuAcK
|
||||
double precision,allocatable :: ERI_AO(:,:,:,:)
|
||||
double precision,allocatable :: ERI_MO(:,:,:,:)
|
||||
integer :: ixyz
|
||||
integer :: ispin
|
||||
integer :: bra1,bra2
|
||||
integer :: ket1,ket2
|
||||
double precision,allocatable :: ERI_MO_aaaa(:,:,:,:)
|
||||
@ -234,7 +232,7 @@ program QuAcK
|
||||
! Memory allocation for one- and two-electron integrals
|
||||
|
||||
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas,nspin),eG0T0(nBas,nspin),PHF(nBas,nBas,nspin), &
|
||||
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas), &
|
||||
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas), &
|
||||
dipole_int(nBas,nBas,ncart))
|
||||
|
||||
! Read integrals
|
||||
@ -322,10 +320,6 @@ program QuAcK
|
||||
! AO to MO integral transform for post-HF methods
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Compute Hartree Hamiltonian in the MO basis
|
||||
|
||||
call Hartree_matrix_MO_basis(nBas,cHF,PHF,Hc,ERI_AO,H)
|
||||
|
||||
call cpu_time(start_AOtoMO)
|
||||
|
||||
write(*,*)
|
||||
@ -811,12 +805,12 @@ 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, &
|
||||
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,eG0W0)
|
||||
else
|
||||
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,dipole_int,PHF,cHF,eHF,eG0W0)
|
||||
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0W0)
|
||||
|
||||
end if
|
||||
|
||||
@ -839,14 +833,14 @@ 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,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,eHF,eG0W0)
|
||||
EUHF,S,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
|
||||
cHF,eHF,eG0W0)
|
||||
|
||||
else
|
||||
|
||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
||||
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,dipole_int,PHF,cHF,eHF,eG0W0)
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0W0)
|
||||
end if
|
||||
call cpu_time(end_evGW)
|
||||
|
||||
@ -1016,7 +1010,7 @@ program QuAcK
|
||||
call cpu_time(start_G0W0)
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_ERF_MO,dipole_int,PHF,cHF,eHF,eG0W0)
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int,eHF,eG0W0)
|
||||
call cpu_time(end_G0W0)
|
||||
|
||||
t_G0W0 = end_G0W0 - start_G0W0
|
||||
|
@ -71,8 +71,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
|
||||
! Local variables
|
||||
|
||||
character(len=1) :: answer1,answer2,answer3,answer4,answer5, &
|
||||
answer6,answer7,answer8,answer9,answer10
|
||||
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7
|
||||
|
||||
! Open file with method specification
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user