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fix conflicts

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Clotilde Marut 2022-01-06 11:20:49 +01:00
commit 3c39e0aa3a
117 changed files with 2514 additions and 769 deletions
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1
include/parameters.h
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@ -20,4 +20,3 @@
double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0) double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
double precision,parameter :: CxLSDA = - (3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0) double precision,parameter :: CxLSDA = - (3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)

2
input/methods
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@ -9,7 +9,7 @@
# CIS* CIS(D) CID CISD FCI # CIS* CIS(D) CID CISD FCI
F F F F F F F F F F
# RPA* RPAx* crRPA ppRPA # RPA* RPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW

16
input/options
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@ -1,18 +1,20 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.00001 T 5 1 1 T F 1024 0.00001 T 5 1 1 T F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5 64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T T T F T F T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.00367493 3 256 0.00001 T 5 T 0.0 3 F
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
256 0.00001 T 5 T 0.0 F F F F F 256 0.00001 T 5 T 0.0 F F F F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F F F F F
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
F F F F T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 0.5 H 0. 0. 2.000000

2
src/CC/CCSD_Ec_nc.f90
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@ -1,6 +1,6 @@
subroutine CCSD_Ec_nc(nO,nV,t1,t2,Fov,OOVV,EcCCSD) subroutine CCSD_Ec_nc(nO,nV,t1,t2,Fov,OOVV,EcCCSD)
! Compute the CCSD correlatio energy in non-conanical form ! Compute the CCSD correlatio energy in non-canonical form
implicit none implicit none

218
src/CI/CID.f90 Normal file
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@ -0,0 +1,218 @@
subroutine CID(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERIin,Fin,E0)
! Perform configuration interaction with doubles
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
integer,intent(in) :: nBasin
integer,intent(in) :: nCin
integer,intent(in) :: nOin
integer,intent(in) :: nVin
integer,intent(in) :: nRin
double precision,intent(in) :: Fin(nBasin,nBasin)
double precision,intent(in) :: ERIin(nBasin,nBasin,nBasin,nBasin)
double precision,intent(in) :: E0
! Local variables
integer :: nBas
integer :: nC
integer :: nO
integer :: nV
integer :: nR
double precision,allocatable :: F(:,:)
double precision,allocatable :: sERI(:,:,:,:)
double precision,allocatable :: ERI(:,:,:,:)
logical :: dump_trans = .false.
integer :: i,j,k,l
integer :: a,b,c,d
integer :: ia,kc,iajb,kcld
integer :: ishift,jshift
integer :: ispin
integer :: nD
integer :: nH
integer :: maxH
double precision,external :: Kronecker_delta
double precision,allocatable :: H(:,:)
double precision,allocatable :: ECID(:)
double precision :: tmp
! Hello world
write(*,*)
write(*,*)'******************************************************'
write(*,*)'| Configuration Interaction with Singles and Doubles |'
write(*,*)'******************************************************'
write(*,*)
! Spatial to spin orbitals
nBas = 2*nBasin
nC = 2*nCin
nO = 2*nOin
nV = 2*nVin
nR = 2*nRin
allocate(F(nBas,nBas),sERI(nBas,nBas,nBas,nBas))
call spatial_to_spin_fock(nBasin,Fin,nBas,F)
call spatial_to_spin_ERI(nBasin,ERIin,nBas,sERI)
! Antysymmetrize ERIs
allocate(ERI(nBas,nBas,nBas,nBas))
call antisymmetrize_ERI(2,nBas,sERI,ERI)
deallocate(sERI)
! Compute CID matrix
nD = (nO - nC)*(nO - nC - 1)/2*(nV - nR)*(nV - nR - 1)/2
nH = 1 + nD
write(*,*) 'nD = ',nD
write(*,*) 'nH = ',nH
write(*,*)
maxH = min(nH,21)
! Memory allocation
allocate(H(nH,nH),ECID(nH))
! 00 block
ishift = 0
jshift = 0
H(ishift+1,jshift+1) = E0
print*,'00 block done...'
! 0D blocks
ishift = 0
jshift = 1
iajb = 0
do i=nC+1,nO
do a=1,nV-nR
do j=i+1,nO
do b=a+1,nV-nR
iajb = iajb + 1
tmp = ERI(i,j,nO+a,nO+b)
H(ishift+1,jshift+iajb) = tmp
H(jshift+iajb,ishift+1) = tmp
end do
end do
end do
end do
print*,'0D blocks done...'
! DD block
ishift = 1
jshift = 1
iajb = 0
do i=nC+1,nO
do a=1,nV-nR
do j=i+1,nO
do b=a+1,nV-nR
iajb = iajb + 1
kcld = 0
do k=nC+1,nO
do c=1,nV-nR
do l=k+1,nO
do d=c+1,nV-nR
kcld = kcld + 1
tmp = &
E0*Kronecker_delta(i,k)*Kronecker_delta(j,l)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ F(l,j)*Kronecker_delta(a,d)*Kronecker_delta(b,c)*Kronecker_delta(i,k) &
- F(l,j)*Kronecker_delta(a,c)*Kronecker_delta(b,d)*Kronecker_delta(i,k) &
- F(k,j)*Kronecker_delta(a,d)*Kronecker_delta(b,c)*Kronecker_delta(i,l) &
+ F(k,j)*Kronecker_delta(a,c)*Kronecker_delta(b,d)*Kronecker_delta(i,l) &
- F(l,i)*Kronecker_delta(a,d)*Kronecker_delta(b,c)*Kronecker_delta(j,k) &
+ F(l,i)*Kronecker_delta(a,c)*Kronecker_delta(b,d)*Kronecker_delta(j,k) &
+ F(k,i)*Kronecker_delta(a,d)*Kronecker_delta(b,c)*Kronecker_delta(j,l) &
- F(k,i)*Kronecker_delta(a,c)*Kronecker_delta(b,d)*Kronecker_delta(j,l) &
+ F(nO+a,nO+d)*Kronecker_delta(b,c)*Kronecker_delta(i,l)*Kronecker_delta(j,k) &
- F(nO+a,nO+c)*Kronecker_delta(b,d)*Kronecker_delta(i,l)*Kronecker_delta(j,k) &
- F(nO+a,nO+d)*Kronecker_delta(b,c)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ F(nO+a,nO+c)*Kronecker_delta(b,d)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
- F(nO+b,nO+d)*Kronecker_delta(a,c)*Kronecker_delta(i,l)*Kronecker_delta(j,k) &
+ F(nO+b,nO+c)*Kronecker_delta(a,d)*Kronecker_delta(i,l)*Kronecker_delta(j,k) &
+ F(nO+b,nO+d)*Kronecker_delta(a,c)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
- F(nO+b,nO+c)*Kronecker_delta(a,d)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
- ERI(k,l,i,j)*Kronecker_delta(a,d)*Kronecker_delta(b,c) &
+ ERI(k,l,i,j)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ ERI(nO+a,l,nO+d,j)*Kronecker_delta(b,c)*Kronecker_delta(i,k) &
- ERI(nO+a,l,nO+c,j)*Kronecker_delta(b,d)*Kronecker_delta(i,k) &
- ERI(nO+a,k,nO+d,j)*Kronecker_delta(b,c)*Kronecker_delta(i,l) &
+ ERI(nO+a,k,nO+c,j)*Kronecker_delta(b,d)*Kronecker_delta(i,l) &
- ERI(nO+a,l,nO+d,i)*Kronecker_delta(b,c)*Kronecker_delta(j,k) &
+ ERI(nO+a,l,nO+c,i)*Kronecker_delta(b,d)*Kronecker_delta(j,k) &
+ ERI(nO+a,k,nO+d,i)*Kronecker_delta(b,c)*Kronecker_delta(j,l) &
- ERI(nO+a,k,nO+c,i)*Kronecker_delta(b,d)*Kronecker_delta(j,l) &
- ERI(nO+b,l,nO+d,j)*Kronecker_delta(a,c)*Kronecker_delta(i,k) &
+ ERI(nO+b,l,nO+c,j)*Kronecker_delta(a,d)*Kronecker_delta(i,k) &
+ ERI(nO+b,k,nO+d,j)*Kronecker_delta(a,c)*Kronecker_delta(i,l) &
- ERI(nO+b,k,nO+c,j)*Kronecker_delta(a,d)*Kronecker_delta(i,l) &
+ ERI(nO+b,l,nO+d,i)*Kronecker_delta(a,c)*Kronecker_delta(j,k) &
- ERI(nO+b,l,nO+c,i)*Kronecker_delta(a,d)*Kronecker_delta(j,k) &
- ERI(nO+b,k,nO+d,i)*Kronecker_delta(a,c)*Kronecker_delta(j,l) &
+ ERI(nO+b,k,nO+c,i)*Kronecker_delta(a,d)*Kronecker_delta(j,l) &
- ERI(nO+a,nO+b,nO+c,nO+d)*Kronecker_delta(i,l)*Kronecker_delta(j,k) &
+ ERI(nO+a,nO+b,nO+c,nO+d)*Kronecker_delta(i,k)*Kronecker_delta(j,l)
H(ishift+iajb,jshift+kcld) = tmp
end do
end do
end do
end do
end do
end do
end do
end do
print*,'DD block done...'
write(*,*)
write(*,*) 'Diagonalizing CID matrix...'
write(*,*)
call diagonalize_matrix(nH,H,ECID)
print*,'CID energies (au)'
call matout(maxH,1,ECID)
write(*,*)
print*,'CID excitation energies (eV)'
call matout(maxH-1,1,(ECID(2:maxH)-ECID(1))*HaToeV)
write(*,*)
if(dump_trans) then
print*,'Singlet CID transition vectors'
call matout(nH,nH,H)
write(*,*)
endif
end subroutine CID

342
src/CI/CISD.f90
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@ -1,4 +1,4 @@
subroutine CISD(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ERI,eHF) subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERIin,Fin,E0)
! Perform configuration interaction with singles and doubles ! Perform configuration interaction with singles and doubles
@ -9,23 +9,42 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ERI,eHF)
logical,intent(in) :: singlet_manifold logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold logical,intent(in) :: triplet_manifold
integer,intent(in) :: nBas,nC,nO,nV,nR integer,intent(in) :: nBasin
double precision,intent(in) :: eHF(nBas) integer,intent(in) :: nCin
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) integer,intent(in) :: nOin
integer,intent(in) :: nVin
integer,intent(in) :: nRin
double precision,intent(in) :: Fin(nBasin,nBasin)
double precision,intent(in) :: ERIin(nBasin,nBasin,nBasin,nBasin)
double precision,intent(in) :: E0
! Local variables ! Local variables
integer :: nBas
integer :: nC
integer :: nO
integer :: nV
integer :: nR
double precision,allocatable :: F(:,:)
double precision,allocatable :: sERI(:,:,:,:)
double precision,allocatable :: ERI(:,:,:,:)
logical :: dump_trans = .false. logical :: dump_trans = .false.
integer :: i,j,k,l integer :: i,j,k,l
integer :: a,b,c,d integer :: a,b,c,d
integer :: ia,jb,iajb,kcld integer :: ia,kc,iajb,kcld
integer :: ishift,jshift integer :: ishift,jshift
integer :: ispin integer :: ispin
integer :: nS integer :: nS
integer :: nD integer :: nD
integer :: nSD integer :: nH
integer :: maxH
double precision,external :: Kronecker_delta double precision,external :: Kronecker_delta
double precision,allocatable :: H(:,:),Omega(:) double precision,allocatable :: H(:,:)
double precision,allocatable :: ECISD(:)
double precision :: tmp
! Hello world ! Hello world
@ -35,170 +54,257 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ERI,eHF)
write(*,*)'******************************************************' write(*,*)'******************************************************'
write(*,*) write(*,*)
! Compute CIS matrix ! Spatial to spin orbitals
if(singlet_manifold) then nBas = 2*nBasin
nC = 2*nCin
nO = 2*nOin
nV = 2*nVin
nR = 2*nRin
ispin = 1 allocate(F(nBas,nBas),sERI(nBas,nBas,nBas,nBas))
! Dimensions call spatial_to_spin_fock(nBasin,Fin,nBas,F)
call spatial_to_spin_ERI(nBasin,ERIin,nBas,sERI)
nS = (nO - nC)*(nV - nR) ! Antysymmetrize ERIs
nD = (nO - nC)*(nO - nC + 1)/2*(nV - nR)*(nV - nR + 1)/2
nSD = 1 + nS + nD
print*,'nS = ',nS allocate(ERI(nBas,nBas,nBas,nBas))
print*,'nD = ',nD
print*,'nSD = ',nSD
! Memory allocation call antisymmetrize_ERI(2,nBas,sERI,ERI)
allocate(H(nSD,nSD),Omega(nSD)) deallocate(sERI)
! 0D block
ishift = 0 ! Compute CISD matrix
jshift = 1 + nS
iajb = 0 nS = (nO - nC)*(nV - nR)
nD = (nO - nC)*(nO - nC - 1)/2*(nV - nR)*(nV - nR - 1)/2
nH = 1 + nS + nD
do i=nC+1,nO write(*,*) 'nS = ',nS
do a=1,nV-nR write(*,*) 'nD = ',nD
do j=i,nO write(*,*) 'nH = ',nH
do b=a,nV-nR write(*,*)
iajb = iajb + 1 maxH = min(nH,21)
H(ishift+1,jshift+iajb) = ERI(i,j,nO+a,nO+b)
! Memory allocation
allocate(H(nH,nH),ECISD(nH))
! 00 block
ishift = 0
jshift = 0
H(ishift+1,jshift+1) = E0
print*,'00 block done...'
! 0S blocks
ishift = 0
jshift = 1
ia = 0
do i=nC+1,nO
do a=1,nV-nR
ia = ia + 1
tmp = F(i,nO+a)
H(ishift+1,jshift+ia) = tmp
H(jshift+ia,ishift+1) = tmp
end do
end do
print*,'0S blocks done...'
! 0D blocks
ishift = 0
jshift = 1 + nS
iajb = 0
do i=nC+1,nO
do a=1,nV-nR
do j=i+1,nO
do b=a+1,nV-nR
iajb = iajb + 1
tmp = ERI(i,j,nO+a,nO+b)
H(ishift+1,jshift+iajb) = tmp
H(jshift+iajb,ishift+1) = tmp
end do
end do end do
end do end do
end do end do
end do
! SS block
print*,'0D blocks done...'
ishift = 1 ! SS block
jshift = 1
ia = 0 ishift = 1
jb = 0 jshift = 1
do i=nC+1,nO ia = 0
do a=1,nV-nR do i=nC+1,nO
do a=1,nV-nR
ia = ia + 1 ia = ia + 1
kc = 0
do k=nC+1,nO
do c=1,nV-nR
do j=nC+1,nO kc = kc + 1
do b=1,nV-nR tmp = E0*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
- F(i,k)*Kronecker_delta(a,c) &
+ F(nO+a,nO+c)*Kronecker_delta(i,k) &
- ERI(nO+a,k,nO+c,i)
jb = jb + 1 H(ishift+ia,jshift+kc) = tmp
H(ishift+ia,jshift+jb) &
= Kronecker_delta(i,j)*Kronecker_delta(a,b)*(eHF(nO+a) - eHF(i)) &
+ ERI(nO+a,j,i,nO+b) - ERI(nO+a,j,nO+b,i)
end do
end do end do
end do end do
end do end do
end do
! SD block
ishift = 1 print*,'SS block done...'
jshift = 1 + nS
ia = 0 ! SD blocks
kcld = 0
do i=nC+1,nO ishift = 1
do a=1,nV-nR jshift = 1 + nS
ia = ia + 1 ia = 0
do i=nC+1,nO
do a=1,nV-nR
do k=nC+1,nO ia = ia + 1
do c=1,nV-nR kcld = 0
do l=k,nO
do d=c,nV-nR
kcld = kcld + 1 do k=nC+1,nO
do c=1,nV-nR
do l=k+1,nO
do d=c+1,nV-nR
H(ishift+ia,jshift+kcld) & kcld = kcld + 1
= Kronecker_delta(i,k)*(ERI(nO+a,l,nO+c,nO+d) - ERI(nO+a,l,nO+d,nO+c)) & tmp = - F(l,nO+d)*Kronecker_delta(a,c)*Kronecker_delta(i,k) &
- Kronecker_delta(i,l)*(ERI(nO+a,k,nO+c,nO+d) - ERI(nO+a,k,nO+d,nO+c)) & + F(l,nO+c)*Kronecker_delta(a,d)*Kronecker_delta(i,k) &
- Kronecker_delta(a,c)*(ERI(k,l,i,nO+d) - ERI(k,l,nO+d,i)) & - F(k,nO+c)*Kronecker_delta(a,d)*Kronecker_delta(i,l) &
+ Kronecker_delta(a,d)*(ERI(k,l,i,nO+c) - ERI(k,l,nO+c,i)) + F(k,nO+d)*Kronecker_delta(a,c)*Kronecker_delta(i,l) &
- ERI(k,l,nO+d,i)*Kronecker_delta(a,c) &
+ ERI(k,l,nO+c,i)*Kronecker_delta(a,d) &
- ERI(nO+a,l,nO+c,nO+d)*Kronecker_delta(i,k) &
+ ERI(nO+a,k,nO+c,nO+d)*Kronecker_delta(i,l)
H(ishift+ia,jshift+kcld) = tmp
H(jshift+kcld,ishift+ia) = tmp
end do
end do end do
end do end do
end do end do
end do end do
end do end do
end do
! DD block print*,'SD blocks done...'
ishift = 1 + nS ! DD block
jshift = 1 + nS
iajb = 0 ishift = 1 + nS
kcld = 0 jshift = 1 + nS
do i=nC+1,nO iajb = 0
do a=1,nV-nR do i=nC+1,nO
do j=i,nO do a=1,nV-nR
do b=a,nV-nR do j=i+1,nO
do b=a+1,nV-nR
iajb = iajb + 1 iajb = iajb + 1
do k=nC+1,nO kcld = 0
do c=1,nV-nR do k=nC+1,nO
do l=k,nO do c=1,nV-nR
do d=c,nV-nR do l=k+1,nO
do d=c+1,nV-nR
kcld = kcld + 1
kcld = kcld + 1
! H(ishift+iajb,jshift+kcld) & tmp = &
! = Kronecker_delta(i,k)*(ERI(a,l,c,d) - ERI(a,l,d,c)) & E0*Kronecker_delta(i,k)*Kronecker_delta(j,l)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
! - Kronecker_delta(i,l)*(ERI(a,k,c,d) - ERI(a,k,d,c)) & + F(l,j)*Kronecker_delta(a,d)*Kronecker_delta(b,c)*Kronecker_delta(i,k) &
! - Kronecker_delta(a,c)*(ERI(k,l,i,d) - ERI(k,l,d,i)) & - F(l,j)*Kronecker_delta(a,c)*Kronecker_delta(b,d)*Kronecker_delta(i,k) &
! + Kronecker_delta(a,d)*(ERI(k,l,i,c) - ERI(k,l,c,i)) - F(k,j)*Kronecker_delta(a,d)*Kronecker_delta(b,c)*Kronecker_delta(i,l) &
+ F(k,j)*Kronecker_delta(a,c)*Kronecker_delta(b,d)*Kronecker_delta(i,l) &
end do - F(l,i)*Kronecker_delta(a,d)*Kronecker_delta(b,c)*Kronecker_delta(j,k) &
+ F(l,i)*Kronecker_delta(a,c)*Kronecker_delta(b,d)*Kronecker_delta(j,k) &
+ F(k,i)*Kronecker_delta(a,d)*Kronecker_delta(b,c)*Kronecker_delta(j,l) &
- F(k,i)*Kronecker_delta(a,c)*Kronecker_delta(b,d)*Kronecker_delta(j,l) &
+ F(nO+a,nO+d)*Kronecker_delta(b,c)*Kronecker_delta(i,l)*Kronecker_delta(j,k) &
- F(nO+a,nO+c)*Kronecker_delta(b,d)*Kronecker_delta(i,l)*Kronecker_delta(j,k) &
- F(nO+a,nO+d)*Kronecker_delta(b,c)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ F(nO+a,nO+c)*Kronecker_delta(b,d)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
- F(nO+b,nO+d)*Kronecker_delta(a,c)*Kronecker_delta(i,l)*Kronecker_delta(j,k) &
+ F(nO+b,nO+c)*Kronecker_delta(a,d)*Kronecker_delta(i,l)*Kronecker_delta(j,k) &
+ F(nO+b,nO+d)*Kronecker_delta(a,c)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
- F(nO+b,nO+c)*Kronecker_delta(a,d)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
- ERI(k,l,i,j)*Kronecker_delta(a,d)*Kronecker_delta(b,c) &
+ ERI(k,l,i,j)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ ERI(nO+a,l,nO+d,j)*Kronecker_delta(b,c)*Kronecker_delta(i,k) &
- ERI(nO+a,l,nO+c,j)*Kronecker_delta(b,d)*Kronecker_delta(i,k) &
- ERI(nO+a,k,nO+d,j)*Kronecker_delta(b,c)*Kronecker_delta(i,l) &
+ ERI(nO+a,k,nO+c,j)*Kronecker_delta(b,d)*Kronecker_delta(i,l) &
- ERI(nO+a,l,nO+d,i)*Kronecker_delta(b,c)*Kronecker_delta(j,k) &
+ ERI(nO+a,l,nO+c,i)*Kronecker_delta(b,d)*Kronecker_delta(j,k) &
+ ERI(nO+a,k,nO+d,i)*Kronecker_delta(b,c)*Kronecker_delta(j,l) &
- ERI(nO+a,k,nO+c,i)*Kronecker_delta(b,d)*Kronecker_delta(j,l) &
- ERI(nO+b,l,nO+d,j)*Kronecker_delta(a,c)*Kronecker_delta(i,k) &
+ ERI(nO+b,l,nO+c,j)*Kronecker_delta(a,d)*Kronecker_delta(i,k) &
+ ERI(nO+b,k,nO+d,j)*Kronecker_delta(a,c)*Kronecker_delta(i,l) &
- ERI(nO+b,k,nO+c,j)*Kronecker_delta(a,d)*Kronecker_delta(i,l) &
+ ERI(nO+b,l,nO+d,i)*Kronecker_delta(a,c)*Kronecker_delta(j,k) &
- ERI(nO+b,l,nO+c,i)*Kronecker_delta(a,d)*Kronecker_delta(j,k) &
- ERI(nO+b,k,nO+d,i)*Kronecker_delta(a,c)*Kronecker_delta(j,l) &
+ ERI(nO+b,k,nO+c,i)*Kronecker_delta(a,d)*Kronecker_delta(j,l) &
- ERI(nO+a,nO+b,nO+c,nO+d)*Kronecker_delta(i,l)*Kronecker_delta(j,k) &
+ ERI(nO+a,nO+b,nO+c,nO+d)*Kronecker_delta(i,k)*Kronecker_delta(j,l)
H(ishift+iajb,jshift+kcld) = tmp
end do end do
end do end do
end do end do
end do end do
end do end do
end do end do
end do end do
end do
call diagonalize_matrix(nSD,H,Omega) print*,'DD block done...'
call print_excitation('CISD ',ispin,nS,Omega)
if(dump_trans) then
print*,'Singlet CISD transition vectors'
call matout(nSD,nSD,H)
write(*,*)
endif
write(*,*)
write(*,*) 'Diagonalizing CISD matrix...'
write(*,*)
call diagonalize_matrix(nH,H,ECISD)
print*,'CISD energies (au)'
call matout(maxH,1,ECISD)
write(*,*)
print*,'CISD excitation energies (eV)'
call matout(maxH-1,1,(ECISD(2:maxH)-ECISD(1))*HaToeV)
write(*,*)
if(dump_trans) then
print*,'Singlet CISD transition vectors'
call matout(nH,nH,H)
write(*,*)
endif endif
! if(triplet_manifold) then
! ispin = 2
!
! call diagonalize_matrix(nSD,H,Omega)
! call print_excitation('CISD ',ispin,nSD,Omega)
! if(dump_trans) then
! print*,'Triplet CIS transition vectors'
! call matout(nSD,nSD,H)
! write(*,*)
! endif
! endif
end subroutine CISD end subroutine CISD

14
src/GF/G0F2.f90
View File

@ -1,4 +1,5 @@
subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform a one-shot second-order Green function calculation ! Perform a one-shot second-order Green function calculation
@ -16,6 +17,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO
logical,intent(in) :: triplet logical,intent(in) :: triplet
logical,intent(in) :: linearize logical,intent(in) :: linearize
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nC integer,intent(in) :: nC
@ -57,7 +59,15 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO
! Frequency-dependent second-order contribution ! Frequency-dependent second-order contribution
call self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,ERI,SigC,Z) if(regularize) then
call regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,ERI,SigC,Z)
else
call self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,ERI,SigC,Z)
end if
if(linearize) then if(linearize) then

13
src/GF/UG0F2.f90
View File

@ -1,4 +1,4 @@
subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, & subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF) S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF)
! Perform unrestricted G0W0 calculation ! Perform unrestricted G0W0 calculation
@ -18,6 +18,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
logical,intent(in) :: spin_flip logical,intent(in) :: spin_flip
logical,intent(in) :: linearize logical,intent(in) :: linearize
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin) integer,intent(in) :: nC(nspin)
@ -79,7 +80,15 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
! Compute self-energy ! ! Compute self-energy !
!---------------------! !---------------------!
call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z) if(regularize) then
call unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z)
else
call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z)
end if
!-----------------------------------! !-----------------------------------!
! Solve the quasi-particle equation ! ! Solve the quasi-particle equation !

14
src/GF/evGF2.f90
View File

@ -1,5 +1,5 @@
subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, & subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform eigenvalue self-consistent second-order Green function calculation ! Perform eigenvalue self-consistent second-order Green function calculation
@ -20,6 +20,8 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
logical,intent(in) :: triplet logical,intent(in) :: triplet
logical,intent(in) :: linearize logical,intent(in) :: linearize
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nO integer,intent(in) :: nO
integer,intent(in) :: nC integer,intent(in) :: nC
@ -77,7 +79,15 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
! Frequency-dependent second-order contribution ! Frequency-dependent second-order contribution
call self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) if(regularize) then
call regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
else
call self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
end if
if(linearize) then if(linearize) then

13
src/GF/evUGF2.f90
View File

@ -1,5 +1,5 @@
subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, & subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, & eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,eHF) dipole_int_aa,dipole_int_bb,cHF,eHF)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -22,6 +22,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
logical,intent(in) :: spin_conserved logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip logical,intent(in) :: spin_flip
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin) integer,intent(in) :: nC(nspin)
@ -112,7 +113,15 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
! Compute self-energy and renormalization factor ! ! Compute self-energy and renormalization factor !
!------------------------------------------------! !------------------------------------------------!
call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z) if(regularize) then
call unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
else
call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
end if
!-----------------------------------! !-----------------------------------!
! Solve the quasi-particle equation ! ! Solve the quasi-particle equation !

13
src/GF/qsGF2.f90
View File

@ -1,5 +1,5 @@
subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, & subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, & eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GF2 calculation ! Perform a quasiparticle self-consistent GF2 calculation
@ -20,6 +20,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)
@ -144,7 +145,15 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
! Compute self-energy and renormalization factor ! Compute self-energy and renormalization factor
call self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z) if(regularize) then
call regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z)
else
call self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z)
end if
! Make correlation self-energy Hermitian and transform it back to AO basis ! Make correlation self-energy Hermitian and transform it back to AO basis

13
src/GF/qsUGF2.f90
View File

@ -1,4 +1,4 @@
subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, & subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,regularize, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO, & nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF) ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
@ -20,6 +20,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
logical,intent(in) :: spin_conserved logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip logical,intent(in) :: spin_flip
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)
@ -178,7 +179,15 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
! Compute self-energy and renormalization factor ! ! Compute self-energy and renormalization factor !
!------------------------------------------------! !------------------------------------------------!
call unrestricted_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z) if(regularize) then
call unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
else
call unrestricted_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
end if
! Make correlation self-energy Hermitian and transform it back to AO basis ! Make correlation self-energy Hermitian and transform it back to AO basis

92
src/GF/regularized_self_energy_GF2.f90 Normal file
View File

@ -0,0 +1,92 @@
subroutine regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
! Compute GF2 self-energy and its renormalization factor
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF2(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: i,j,a,b
integer :: p,q
double precision :: eps
double precision :: num
double precision :: kappa
double precision :: fk,dfk
! Output variables
double precision,intent(out) :: SigC(nBas,nBas)
double precision,intent(out) :: Z(nBas)
! Initialize
SigC(:,:) = 0d0
Z(:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!----------------------------------------------------!
! Compute GF2 self-energy and renormalization factor !
!----------------------------------------------------!
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(q,a,i,j)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q) = SigC(p,q) + num*fk
if(p == q) Z(p) = Z(p) - num*dfk
end do
end do
end do
end do
end do
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(q,i,a,b)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q) = SigC(p,q) + num*fk
if(p == q) Z(p) = Z(p) - num*dfk
end do
end do
end do
end do
end do
Z(:) = 1d0/(1d0 - Z(:))
end subroutine regularized_self_energy_GF2

88
src/GF/regularized_self_energy_GF2_diag.f90 Normal file
View File

@ -0,0 +1,88 @@
subroutine regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
! Compute diagonal part of the GF2 self-energy and its renormalization factor
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF2(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: i,j,a,b
integer :: p
double precision :: eps
double precision :: num
double precision :: kappa
double precision :: fk,dfk
! Output variables
double precision,intent(out) :: SigC(nBas)
double precision,intent(out) :: Z(nBas)
! Initialize
SigC(:) = 0d0
Z(:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!----------------------------------------------------!
! Compute GF2 self-energy and renormalization factor !
!----------------------------------------------------!
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p) = SigC(p) + num*fk
Z(p) = Z(p) - num*dfk
end do
end do
end do
end do
do p=nC+1,nBas-nR
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p) = SigC(p) + num*fk
Z(p) = Z(p) - num*dfk
end do
end do
end do
end do
Z(:) = 1d0/(1d0 - Z(:))
end subroutine regularized_self_energy_GF2_diag

236
src/GF/unrestricted_regularized_self_energy_GF2.f90 Normal file
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@ -0,0 +1,236 @@
subroutine unrestricted_regularized_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z)
! Perform unrestricted GF2 self-energy and its renormalization factor
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
double precision,intent(in) :: eta
double precision,intent(in) :: ERI_aa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: eGF2(nBas,nspin)
! Local variables
integer :: p,q
integer :: i,j,a,b
double precision :: eps,num
double precision :: kappa
double precision :: fk,dfk
! Output variables
double precision,intent(out) :: SigC(nBas,nBas,nspin)
double precision,intent(out) :: Z(nBas,nspin)
!---------------------!
! Compute self-energy |
!---------------------!
SigC(:,:,:) = 0d0
Z(:,:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!----------------!
! Spin-up sector
!----------------!
do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1)
! Addition part: aa
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do b=nO(1)+1,nBas-nR(1)
eps = eGF2(p,1) + eHF(i,1) - eHF(a,1) - eHF(b,1)
num = ERI_aa(i,q,a,b)*ERI_aa(a,b,i,p) &
- ERI_aa(i,q,a,b)*ERI_aa(a,b,p,i)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,1) = SigC(p,q,1) + num*fk
if(p == q) Z(p,1) = Z(p,1) - num*dfk
enddo
enddo
enddo
! Addition part: ab
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do b=nO(1)+1,nBas-nR(1)
eps = eGF2(p,1) + eHF(i,2) - eHF(a,2) - eHF(b,1)
num = ERI_ab(q,i,b,a)*ERI_ab(b,a,p,i)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,1) = SigC(p,q,1) + num*fk
if(p == q) Z(p,1) = Z(p,1) - num*dfk
enddo
enddo
enddo
! Removal part: aa
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do j=nC(1)+1,nO(1)
eps = eGF2(p,1) + eHF(a,1) - eHF(i,1) - eHF(j,1)
num = ERI_aa(a,q,i,j)*ERI_aa(i,j,a,p) &
- ERI_aa(a,q,i,j)*ERI_aa(i,j,p,a)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,1) = SigC(p,q,1) + num*fk
if(p == q) Z(p,1) = Z(p,1) - num*dfk
enddo
enddo
enddo
! Removal part: ab
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do j=nC(1)+1,nO(1)
eps = eGF2(p,1) + eHF(a,2) - eHF(i,2) - eHF(j,1)
num = ERI_ab(q,a,j,i)*ERI_ab(j,i,p,a)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,1) = SigC(p,q,1) + num*fk
if(p == q) Z(p,1) = Z(p,1) - num*dfk
enddo
enddo
enddo
enddo
enddo
!------------------!
! Spin-down sector !
!------------------!
do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2)
! Addition part: bb
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do b=nO(2)+1,nBas-nR(2)
eps = eGF2(p,2) + eHF(i,2) - eHF(a,2) - eHF(b,2)
num = ERI_bb(i,q,a,b)*ERI_bb(a,b,i,p) &
- ERI_bb(i,q,a,b)*ERI_bb(a,b,p,i)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,2) = SigC(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Addition part: ab
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do b=nO(2)+1,nBas-nR(2)
eps = eGF2(p,2) + eHF(i,1) - eHF(a,1) - eHF(b,2)
num = ERI_ab(i,q,a,b)*ERI_ab(a,b,i,p)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,2) = SigC(p,q,2) + num*fk
if(p == q) Z(p,2) = Z(p,2) - num*dfk
enddo
enddo
enddo
! Removal part: bb
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do j=nC(2)+1,nO(2)
eps = eGF2(p,2) + eHF(a,2) - eHF(i,2) - eHF(j,2)
num = ERI_bb(a,q,i,j)*ERI_bb(i,j,a,p) &
- ERI_bb(a,q,i,j)*ERI_bb(i,j,p,a)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,2) = SigC(p,q,2) + num*fk
if(p == q) Z(p,2) = Z(p,2) - num*dfk
enddo
enddo
enddo
! Removal part: ab
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do j=nC(2)+1,nO(2)
eps = eGF2(p,2) + eHF(a,1) - eHF(i,1) - eHF(j,2)
num = ERI_ab(a,q,i,j)*ERI_ab(i,j,a,p)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,q,2) = SigC(p,q,2) + num*fk
if(p == q) Z(p,2) = Z(p,2) - num*dfk
enddo
enddo
enddo
enddo
enddo
Z(:,:) = 1d0/(1d0 - Z(:,:))
end subroutine unrestricted_regularized_self_energy_GF2

231
src/GF/unrestricted_regularized_self_energy_GF2_diag.f90 Normal file
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@ -0,0 +1,231 @@
subroutine unrestricted_regularized_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z)
! Perform unrestricted GF2 self-energy and its renormalization factor
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
double precision,intent(in) :: eta
double precision,intent(in) :: ERI_aa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: eGF2(nBas,nspin)
! Local variables
integer :: p
integer :: i,j,a,b
double precision :: eps,num
double precision :: kappa
double precision :: fk,dfk
! Output variables
double precision,intent(out) :: SigC(nBas,nspin)
double precision,intent(out) :: Z(nBas,nspin)
!---------------------!
! Compute self-energy |
!---------------------!
SigC(:,:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!----------------!
! Spin-up sector
!----------------!
do p=nC(1)+1,nBas-nR(1)
! Addition part: aa
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do b=nO(1)+1,nBas-nR(1)
eps = eGF2(p,1) + eHF(i,1) - eHF(a,1) - eHF(b,1)
num = ERI_aa(i,p,a,b)*ERI_aa(a,b,i,p) &
- ERI_aa(i,p,a,b)*ERI_aa(a,b,p,i)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,1) = SigC(p,1) + num*fk
Z(p,1) = Z(p,1) - num*dfk
enddo
enddo
enddo
! Addition part: ab
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do b=nO(1)+1,nBas-nR(1)
eps = eGF2(p,1) + eHF(i,2) - eHF(a,2) - eHF(b,1)
num = ERI_ab(p,i,b,a)*ERI_ab(b,a,p,i)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,1) = SigC(p,1) + num*fk
Z(p,1) = Z(p,1) - num*dfk
enddo
enddo
enddo
! Removal part: aa
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do j=nC(1)+1,nO(1)
eps = eGF2(p,1) + eHF(a,1) - eHF(i,1) - eHF(j,1)
num = ERI_aa(a,p,i,j)*ERI_aa(i,j,a,p) &
- ERI_aa(a,p,i,j)*ERI_aa(i,j,p,a)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,1) = SigC(p,1) + num*fk
Z(p,1) = Z(p,1) - num*dfk
enddo
enddo
enddo
! Removal part: ab
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do j=nC(1)+1,nO(1)
eps = eGF2(p,1) + eHF(a,2) - eHF(i,2) - eHF(j,1)
num = ERI_ab(p,a,j,i)*ERI_ab(j,i,p,a)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,1) = SigC(p,1) + num*fk
Z(p,1) = Z(p,1) - num*dfk
enddo
enddo
enddo
enddo
!------------------!
! Spin-down sector !
!------------------!
do p=nC(2)+1,nBas-nR(2)
! Addition part: bb
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do b=nO(2)+1,nBas-nR(2)
eps = eGF2(p,2) + eHF(i,2) - eHF(a,2) - eHF(b,2)
num = ERI_bb(i,p,a,b)*ERI_bb(a,b,i,p) &
- ERI_bb(i,p,a,b)*ERI_bb(a,b,p,i)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,2) = SigC(p,2) + num*fk
Z(p,2) = Z(p,2) - num*dfk
enddo
enddo
enddo
! Addition part: ab
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do b=nO(2)+1,nBas-nR(2)
eps = eGF2(p,2) + eHF(i,1) - eHF(a,1) - eHF(b,2)
num = ERI_ab(i,p,a,b)*ERI_ab(a,b,i,p)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,2) = SigC(p,2) + num*fk
Z(p,2) = Z(p,2) - num*dfk
enddo
enddo
enddo
! Removal part: bb
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do j=nC(2)+1,nO(2)
eps = eGF2(p,2) + eHF(a,2) - eHF(i,2) - eHF(j,2)
num = ERI_bb(a,p,i,j)*ERI_bb(i,j,a,p) &
- ERI_bb(a,p,i,j)*ERI_bb(i,j,p,a)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,2) = SigC(p,2) + num*fk
Z(p,2) = Z(p,2) - num*dfk
enddo
enddo
enddo
! Removal part: ab
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do j=nC(2)+1,nO(2)
eps = eGF2(p,2) + eHF(a,1) - eHF(i,1) - eHF(j,2)
num = ERI_ab(a,p,i,j)*ERI_ab(i,j,a,p)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
SigC(p,2) = SigC(p,2) + num*fk
Z(p,2) = Z(p,2) - num*dfk
enddo
enddo
enddo
enddo
Z(:,:) = 1d0/(1d0 - Z(:,:))
end subroutine unrestricted_regularized_self_energy_GF2_diag

19
src/MBPT/Bethe_Salpeter_Tmatrix.f90 → src/GT/Bethe_Salpeter_Tmatrix.f90
View File

@ -88,8 +88,13 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) ! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
! print*,'aa block of TA'
! call matout(nS,nS,TA)
! print*,'aa block of TB'
! call matout(nS,nS,TB)
!---------------------------------------------- !----------------------------------------------
! Compute T-matrix for alpha-alpha block ! Compute T-matrix for alpha-alpha block
@ -103,8 +108,13 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) ! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
! print*,'aa+ab block of TA'
! call matout(nS,nS,TA)
! print*,'aa+ab block of TB'
! call matout(nS,nS,TB)
!------------------- !-------------------
! Singlet manifold ! Singlet manifold
@ -119,6 +129,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, & call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin)) call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, & call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))

0
src/MBPT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90 → src/GT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90
View File

7
src/MBPT/G0T0.f90 → src/GT/G0T0.f90
View File

@ -1,5 +1,5 @@
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, & subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0) linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
! Perform one-shot calculation with a T-matrix self-energy (G0T0) ! Perform one-shot calculation with a T-matrix self-energy (G0T0)
@ -21,6 +21,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
logical,intent(in) :: triplet logical,intent(in) :: triplet
logical,intent(in) :: linearize logical,intent(in) :: linearize
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
@ -189,6 +190,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
iblock = 4 iblock = 4
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eG0T0,ERI_MO, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eG0T0,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2) EcRPA(2) = 3d0*EcRPA(2)
@ -198,9 +200,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
if(BSE) then if(BSE) then
! eG0T0(1) = -0.5507952119d0
! eG0T0(2) = +1.540259769d0
call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, & Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, &
ERI_MO,dipole_int,eHF,eG0T0,EcBSE) ERI_MO,dipole_int,eHF,eG0T0,EcBSE)

42
src/MBPT/dynamic_Tmatrix_A.f90 → src/GT/dynamic_Tmatrix_A.f90
View File

@ -58,11 +58,27 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
chi = 0d0 chi = 0d0
do cd=1,nVV do cd=1,nVV
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/(Omega1(cd)**2 + eta**2) eps = - Omega1(cd)
chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*eps/(eps**2 + eta**2)
end do end do
do kl=1,nOO do kl=1,nOO
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) eps = + Omega2(kl)
chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*eps/(eps**2 + eta**2)
end do
A_dyn(ia,jb) = A_dyn(ia,jb) - lambda*chi
chi = 0d0
do cd=1,nVV
eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j))
chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*eps/(eps**2 + eta**2)
end do
do kl=1,nOO
eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b))
chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*eps/(eps**2 + eta**2)
end do end do
A_dyn(ia,jb) = A_dyn(ia,jb) + 1d0*lambda*chi A_dyn(ia,jb) = A_dyn(ia,jb) + 1d0*lambda*chi
@ -71,29 +87,15 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
do cd=1,nVV do cd=1,nVV
eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j)) eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j))
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2) chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
do kl=1,nOO
eps = + OmBSE - Omega2(kl) - (eGT(a) + eGT(b))
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
end do
A_dyn(ia,jb) = A_dyn(ia,jb) - 1d0*lambda*chi
chi = 0d0
do cd=1,nVV
eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j))
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
do kl=1,nOO do kl=1,nOO
eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b)) eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b))
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 1d0*lambda*chi ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 1d0*lambda*chi
end do end do
end do end do

3
src/MBPT/evGT.f90 → src/GT/evGT.f90
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@ -1,5 +1,5 @@
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas, & BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nBas, &
nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0) nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT) ! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
@ -24,6 +24,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC

0
src/MBPT/excitation_density_Tmatrix.f90 → src/GT/excitation_density_Tmatrix.f90
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0
src/MBPT/print_G0T0.f90 → src/GT/print_G0T0.f90
View File

0
src/MBPT/print_evGT.f90 → src/GT/print_evGT.f90
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0
src/MBPT/print_qsGT.f90 → src/GT/print_qsGT.f90
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3
src/MBPT/qsGT.f90 → src/GT/qsGT.f90
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@ -1,5 +1,5 @@
subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA, & subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, & dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GT calculation ! Perform a quasiparticle self-consistent GT calculation
@ -24,6 +24,7 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)

74
src/GT/regularized_renormalization_factor_Tmatrix.f90 Normal file
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@ -0,0 +1,74 @@
subroutine regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
! Compute renormalization factor of the T-matrix self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables
integer :: i,a,p,cd,kl
double precision :: eps
double precision :: kappa
double precision :: fk,dfk
! Output variables
double precision,intent(out) :: Z(nBas)
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
! Occupied part of the T-matrix self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p) = Z(p) - rho1(p,i,cd)**2*dfk
enddo
enddo
enddo
! Virtual part of the T-matrix self-energy
do p=nC+1,nBas-nR
do a=1,nV-nR
do kl=1,nOO
eps = e(p) + e(nO+a) - Omega2(kl)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p) = Z(p) - rho2(p,nO+a,kl)**2*dfk
enddo
enddo
enddo
end subroutine regularized_renormalization_factor_Tmatrix

80
src/GT/regularized_self_energy_Tmatrix.f90 Normal file
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@ -0,0 +1,80 @@
subroutine regularized_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
! Compute the correlation part of the T-matrix self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables
integer :: i,a,p,q,cd,kl
double precision :: eps
double precision :: kappa
double precision :: fk
! Output variables
double precision,intent(inout) :: SigT(nBas,nBas)
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!----------------------------------------------
! Occupied part of the T-matrix self-energy
!----------------------------------------------
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigT(p,q) = SigT(p,q) + rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
enddo
!----------------------------------------------
! Virtual part of the T-matrix self-energy
!----------------------------------------------
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do a=nO+1,nBas-nR
do kl=1,nOO
eps = e(p) + e(a) - Omega2(kl)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigT(p,q) = SigT(p,q) + rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
enddo
end subroutine regularized_self_energy_Tmatrix

76
src/GT/regularized_self_energy_Tmatrix_diag.f90 Normal file
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@ -0,0 +1,76 @@
subroutine regularized_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
! Compute diagonal of the correlation part of the T-matrix self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega1(nVV)
double precision,intent(in) :: rho1(nBas,nBas,nVV)
double precision,intent(in) :: Omega2(nOO)
double precision,intent(in) :: rho2(nBas,nBas,nOO)
! Local variables
integer :: i,a,p,cd,kl
double precision :: eps
double precision :: kappa
double precision :: fk
! Output variables
double precision,intent(inout) :: SigT(nBas)
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!----------------------------------------------
! Occupied part of the T-matrix self-energy
!----------------------------------------------
do p=nC+1,nBas-nR
do i=nC+1,nO
do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigT(p) = SigT(p) + rho1(p,i,cd)**2*fk
enddo
enddo
enddo
!----------------------------------------------
! Virtual part of the T-matrix self-energy
!----------------------------------------------
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
do kl=1,nOO
eps = e(p) + e(a) - Omega2(kl)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigT(p) = SigT(p) + rho2(p,a,kl)**2*fk
enddo
enddo
enddo
end subroutine regularized_self_energy_Tmatrix_diag

2
src/MBPT/renormalization_factor_Tmatrix.f90 → src/GT/renormalization_factor_Tmatrix.f90
View File

@ -19,7 +19,7 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
! Local variables ! Local variables
integer :: i,j,k,l,a,b,c,d,p,cd,kl integer :: i,a,p,cd,kl
double precision :: eps double precision :: eps
! Output variables ! Output variables

6
src/MBPT/self_energy_Tmatrix.f90 → src/GT/self_energy_Tmatrix.f90
View File

@ -23,7 +23,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
! Local variables ! Local variables
integer :: i,j,k,l,a,b,c,d,p,q,cd,kl integer :: i,a,p,q,cd,kl
double precision :: eps double precision :: eps
! Output variables ! Output variables
@ -38,7 +38,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
do cd=1,nVV do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd) eps = e(p) + e(i) - Omega1(cd)
SigT(p,q) = SigT(p,q) + rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2) SigT(p,q) = SigT(p,q) + rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
@ -53,7 +53,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
do q=nC+1,nBas-nR do q=nC+1,nBas-nR
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do kl=1,nOO do kl=1,nOO
eps = e(p) + e(a) - Omega2(kl) eps = e(p) + e(a) - Omega2(kl)
SigT(p,q) = SigT(p,q) + rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2) SigT(p,q) = SigT(p,q) + rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo

6
src/MBPT/self_energy_Tmatrix_diag.f90 → src/GT/self_energy_Tmatrix_diag.f90
View File

@ -23,7 +23,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
! Local variables ! Local variables
integer :: i,j,k,l,a,b,c,d,p,cd,kl integer :: i,a,p,cd,kl
double precision :: eps double precision :: eps
! Output variables ! Output variables
@ -37,7 +37,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
do cd=1,nVV do cd=1,nVV
eps = e(p) + e(i) - Omega1(cd) eps = e(p) + e(i) - Omega1(cd)
SigT(p) = SigT(p) + rho1(p,i,cd)**2*eps/(eps**2 + eta**2) SigT(p) = SigT(p) + rho1(p,i,cd)**2*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo
@ -50,7 +50,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
do kl=1,nOO do kl=1,nOO
eps = e(p) + e(a) - Omega2(kl) eps = e(p) + e(a) - Omega2(kl)
SigT(p) = SigT(p) + rho2(p,a,kl)**2*eps/(eps**2 + eta**2) SigT(p) = SigT(p) + rho2(p,a,kl)**2*eps/(eps**2 + eta**2)
enddo enddo
enddo enddo

20
src/MBPT/static_Tmatrix_TA.f90 → src/GT/static_Tmatrix_A.f90
View File

@ -1,4 +1,4 @@
subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TA) subroutine static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TA)
! Compute the OOVV block of the static T-matrix for the resonant block ! Compute the OOVV block of the static T-matrix for the resonant block
@ -7,6 +7,8 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
! Input variables ! Input variables
integer,intent(in) :: ispin
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
@ -15,7 +17,6 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
integer,intent(in) :: nS integer,intent(in) :: nS
integer,intent(in) :: nOO integer,intent(in) :: nOO
integer,intent(in) :: nVV integer,intent(in) :: nVV
double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega1(nVV) double precision,intent(in) :: Omega1(nVV)
@ -26,6 +27,7 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
! Local variables ! Local variables
double precision :: chi double precision :: chi
double precision :: eps
integer :: i,j,a,b,ia,jb,kl,cd integer :: i,j,a,b,ia,jb,kl,cd
! Output variables ! Output variables
@ -44,20 +46,22 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
chi = 0d0 chi = 0d0
do cd=1,nVV do cd=1,nVV
! chi = chi + lambda*rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/(Omega1(cd)**2 + eta**2) eps = - Omega1(cd)
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/(Omega1(cd)**2 + eta**2) ! chi = chi + lambda*rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
enddo enddo
do kl=1,nOO do kl=1,nOO
! chi = chi + lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) eps = + Omega2(kl)
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) ! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
enddo enddo
TA(ia,jb) = TA(ia,jb) - 1d0*lambda*chi TA(ia,jb) = TA(ia,jb) + lambda*chi
enddo enddo
enddo enddo
enddo enddo
enddo enddo
end subroutine static_Tmatrix_TA end subroutine static_Tmatrix_A

16
src/MBPT/static_Tmatrix_TB.f90 → src/GT/static_Tmatrix_B.f90
View File

@ -1,4 +1,4 @@
subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TB) subroutine static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TB)
! Compute the OVVO block of the static T-matrix for the coupling block ! Compute the OVVO block of the static T-matrix for the coupling block
@ -7,6 +7,8 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
! Input variables ! Input variables
integer,intent(in) :: ispin
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
@ -15,7 +17,6 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
integer,intent(in) :: nS integer,intent(in) :: nS
integer,intent(in) :: nOO integer,intent(in) :: nOO
integer,intent(in) :: nVV integer,intent(in) :: nVV
double precision,intent(in) :: eta
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Omega1(nVV) double precision,intent(in) :: Omega1(nVV)
@ -26,6 +27,7 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
! Local variables ! Local variables
double precision :: chi double precision :: chi
double precision :: eps
integer :: i,j,a,b,ia,jb,kl,cd integer :: i,j,a,b,ia,jb,kl,cd
! Output variables ! Output variables
@ -44,20 +46,22 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
chi = 0d0 chi = 0d0
do cd=1,nVV do cd=1,nVV
eps = - Omega1(cd)
! chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/Omega1(cd)**2 + eta**2 ! chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/Omega1(cd)**2 + eta**2
chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/Omega1(cd)**2 + eta**2 chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
enddo enddo
do kl=1,nOO do kl=1,nOO
eps = + Omega2(kl)
! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2 ! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2 chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
enddo enddo
TB(ia,jb) = TB(ia,jb) - 1d0*lambda*chi TB(ia,jb) = TB(ia,jb) + lambda*chi
enddo enddo
enddo enddo
enddo enddo
enddo enddo
end subroutine static_Tmatrix_TB end subroutine static_Tmatrix_B

0
src/MBPT/Bethe_Salpeter.f90 → src/GW/Bethe_Salpeter.f90
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0
src/MBPT/Bethe_Salpeter_AB_matrix_dynamic.f90 → src/GW/Bethe_Salpeter_AB_matrix_dynamic.f90
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0
src/MBPT/Bethe_Salpeter_A_matrix.f90 → src/GW/Bethe_Salpeter_A_matrix.f90
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7
src/MBPT/Bethe_Salpeter_A_matrix_dynamic.f90 → src/GW/Bethe_Salpeter_A_matrix_dynamic.f90
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@ -48,15 +48,16 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om
jb = jb + 1 jb = jb + 1
chi = 0d0 chi = 0d0
do kc=1,maxS do kc=1,maxS
eps = OmRPA(kc)
chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2) chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
enddo enddo
A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
chi = 0d0 chi = 0d0
do kc=1,maxS do kc=1,maxS
eps = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)) eps = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))

0
src/MBPT/Bethe_Salpeter_B_matrix.f90 → src/GW/Bethe_Salpeter_B_matrix.f90
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0
src/MBPT/Bethe_Salpeter_ZAB_matrix_dynamic.f90 → src/GW/Bethe_Salpeter_ZAB_matrix_dynamic.f90
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0
src/MBPT/Bethe_Salpeter_ZA_matrix_dynamic.f90 → src/GW/Bethe_Salpeter_ZA_matrix_dynamic.f90
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0
src/MBPT/Bethe_Salpeter_dynamic_perturbation.f90 → src/GW/Bethe_Salpeter_dynamic_perturbation.f90
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0
src/MBPT/Bethe_Salpeter_dynamic_perturbation_iterative.f90 → src/GW/Bethe_Salpeter_dynamic_perturbation_iterative.f90
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18
src/MBPT/G0W0.f90 → src/GW/G0W0.f90
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@ -1,5 +1,5 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, & subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,linearize,eta, & dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
! Perform G0W0 calculation ! Perform G0W0 calculation
@ -24,6 +24,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
logical,intent(in) :: triplet logical,intent(in) :: triplet
logical,intent(in) :: linearize logical,intent(in) :: linearize
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
@ -124,13 +125,18 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
!------------------------! !------------------------!
call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX) call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
!--------------------------------! if(regularize) then
! Compute renormalization factor !
!--------------------------------!
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z) call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
else
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
end if
!-----------------------------------! !-----------------------------------!
! Solve the quasi-particle equation ! ! Solve the quasi-particle equation !

0
src/MBPT/G0W0_SOSEX.f90 → src/GW/G0W0_SOSEX.f90
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0
src/MBPT/QP_graph.f90 → src/GW/QP_graph.f90
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0
src/MBPT/QP_roots.f90 → src/GW/QP_roots.f90
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0
src/MBPT/Sangalli_dynamic_perturbation.f90 → src/GW/Sangalli_dynamic_perturbation.f90
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0
src/MBPT/SigmaC.f90 → src/GW/SigmaC.f90
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3
src/MBPT/UG0W0.f90 → src/GW/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, & 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,S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eGW) dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eGW)
! Perform unrestricted G0W0 calculation ! Perform unrestricted G0W0 calculation
@ -24,6 +24,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
logical,intent(in) :: spin_flip logical,intent(in) :: spin_flip
logical,intent(in) :: linearize logical,intent(in) :: linearize
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin) integer,intent(in) :: nC(nspin)

0
src/MBPT/USigmaC.f90 → src/GW/USigmaC.f90
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0
src/MBPT/dSigmaC.f90 → src/GW/dSigmaC.f90
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0
src/MBPT/dUSigmaC.f90 → src/GW/dUSigmaC.f90
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46
src/MBPT/evGW.f90 → src/GW/evGW.f90
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@ -1,5 +1,5 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, & subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, & G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0) ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -29,6 +29,8 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO
@ -151,7 +153,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,OmRPA, & call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,OmRPA, &
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
endif end if
! Compute spectral weights ! Compute spectral weights
@ -161,17 +163,33 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(G0W) then if(G0W) then
! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC) if(regularize) then
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z) call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
else
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
end if
else else
! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC) if(regularize) then
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
endif call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
else
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
end if
end if
! Solve the quasi-particle equation ! Solve the quasi-particle equation
@ -198,9 +216,9 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW) call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
else else
n_diis = 0 n_diis = 0
endif end if
endif end if
! Save quasiparticles energy for next cycle ! Save quasiparticles energy for next cycle
@ -210,7 +228,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
nSCF = nSCF + 1 nSCF = nSCF + 1
enddo end do
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! End main loop ! End main loop
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -231,7 +249,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
stop stop
endif end if
! Deallocate memory ! Deallocate memory
@ -288,6 +306,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
end if end if
endif end if
end subroutine evGW end subroutine evGW

3
src/MBPT/evUGW.f90 → src/GW/evUGW.f90
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@ -1,5 +1,5 @@
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, & 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, & G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0) EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -29,6 +29,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
logical,intent(in) :: spin_conserved logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip logical,intent(in) :: spin_flip
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin) integer,intent(in) :: nC(nspin)

0
src/MBPT/exchange_matrix_MO_basis.f90 → src/GW/exchange_matrix_MO_basis.f90
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0
src/MBPT/excitation_density.f90 → src/GW/excitation_density.f90
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0
src/MBPT/excitation_density_SOSEX.f90 → src/GW/excitation_density_SOSEX.f90
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0
src/MBPT/plot_GW.f90 → src/GW/plot_GW.f90
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0
src/MBPT/print_G0W0.f90 → src/GW/print_G0W0.f90
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0
src/MBPT/print_SOSEX.f90 → src/GW/print_SOSEX.f90
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0
src/MBPT/print_UG0W0.f90 → src/GW/print_UG0W0.f90
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0
src/MBPT/print_evGW.f90 → src/GW/print_evGW.f90
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0
src/MBPT/print_evUGW.f90 → src/GW/print_evUGW.f90
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0
src/MBPT/print_qsGW.f90 → src/GW/print_qsGW.f90
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0
src/MBPT/print_qsUGW.f90 → src/GW/print_qsUGW.f90
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31
src/MBPT/qsGW.f90 → src/GW/qsGW.f90
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@ -1,5 +1,5 @@
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, & subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, & G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GW calculation ! Perform a quasiparticle self-consistent GW calculation
@ -27,6 +27,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)
@ -192,15 +193,31 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(G0W) then if(G0W) then
! call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC) if(regularize) then
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z) call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
else
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
end if
else else
! call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC) if(regularize) then
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z) call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
else
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
endif
endif endif

0
src/MBPT/qsGW_PT.f90 → src/GW/qsGW_PT.f90
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3
src/MBPT/qsUGW.f90 → src/GW/qsUGW.f90
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@ -1,5 +1,5 @@
subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, & subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, & nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, &
dipole_int_bb,PHF,cHF,eHF) dipole_int_bb,PHF,cHF,eHF)
@ -28,6 +28,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
logical,intent(in) :: spin_conserved logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip logical,intent(in) :: spin_flip
double precision,intent(in) :: eta double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc) double precision,intent(in) :: ZNuc(nNuc)

87
src/GW/regularized_renormalization_factor.f90 Normal file
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@ -0,0 +1,87 @@
subroutine regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
! Compute the regularized version of the GW renormalization factor
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: COHSEX
double precision,intent(in) :: eta
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,a,p,jb
double precision :: eps
double precision :: kappa
double precision :: fk,dfk
! Output variables
double precision,intent(out) :: Z(nBas)
! Initialize
Z(:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
! static COHSEX approximation
if(COHSEX) then
Z(:) = 1d0
return
else
! Occupied part of the correlation self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
do jb=1,nS
eps = e(p) - e(i) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p) = Z(p) - 2d0*rho(p,i,jb)**2*dfk
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
do jb=1,nS
eps = e(p) - e(a) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p) = Z(p) - 2d0*rho(p,a,jb)**2*dfk
end do
end do
end do
end if
! Compute renormalization factor from derivative of SigC
Z(:) = 1d0/(1d0 - Z(:))
end subroutine regularized_renormalization_factor

7
src/MBPT/regularized_self_energy_correlation.f90 → src/GW/regularized_self_energy_correlation.f90
View File

@ -9,7 +9,12 @@ subroutine regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,
logical,intent(in) :: COHSEX logical,intent(in) :: COHSEX
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS) double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)

7
src/MBPT/regularized_self_energy_correlation_diag.f90 → src/GW/regularized_self_energy_correlation_diag.f90
View File

@ -23,7 +23,6 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
integer :: i,a,p,q,jb integer :: i,a,p,q,jb
double precision :: eps double precision :: eps
double precision,external :: SigC_dcgw
double precision :: kappa double precision :: kappa
double precision :: fk double precision :: fk
@ -37,9 +36,9 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
SigC(:) = 0d0 SigC(:) = 0d0
!---------------------------------------------! !-----------------------------------------!
! Parameters for regularized MP2 calculations ! ! Parameters for regularized calculations !
!---------------------------------------------! !-----------------------------------------!
kappa = 1.1d0 kappa = 1.1d0

33
src/MBPT/renormalization_factor.f90 → src/GW/renormalization_factor.f90
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@ -9,14 +9,19 @@ subroutine renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
logical,intent(in) :: COHSEX logical,intent(in) :: COHSEX
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS) double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables ! Local variables
integer :: i,j,a,b,x,jb integer :: p,i,a,jb
double precision :: eps double precision :: eps
! Output variables ! Output variables
@ -38,30 +43,22 @@ subroutine renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
! Occupied part of the correlation self-energy ! Occupied part of the correlation self-energy
do x=nC+1,nBas-nR do p=nC+1,nBas-nR
do i=nC+1,nO do i=nC+1,nO
jb = 0 do jb=1,nS
do j=nC+1,nO eps = e(p) - e(i) + Omega(jb)
do b=nO+1,nBas-nR Z(p) = Z(p) - 2d0*rho(p,i,jb)**2*(eps/(eps**2 + eta**2))**2
jb = jb + 1
eps = e(x) - e(i) + Omega(jb)
Z(x) = Z(x) - 2d0*rho(x,i,jb)**2*(eps/(eps**2 + eta**2))**2
end do
end do end do
end do end do
end do end do
! Virtual part of the correlation self-energy ! Virtual part of the correlation self-energy
do x=nC+1,nBas-nR do p=nC+1,nBas-nR
do a=nO+1,nBas-nR do a=nO+1,nBas-nR
jb = 0 do jb=1,nS
do j=nC+1,nO eps = e(p) - e(a) - Omega(jb)
do b=nO+1,nBas-nR Z(p) = Z(p) - 2d0*rho(p,a,jb)**2*(eps/(eps**2 + eta**2))**2
jb = jb + 1
eps = e(x) - e(a) - Omega(jb)
Z(x) = Z(x) - 2d0*rho(x,a,jb)**2*(eps/(eps**2 + eta**2))**2
end do
end do end do
end do end do
end do end do

0
src/MBPT/renormalization_factor_SOSEX.f90 → src/GW/renormalization_factor_SOSEX.f90
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7
src/MBPT/self_energy_correlation.f90 → src/GW/self_energy_correlation.f90
View File

@ -9,7 +9,12 @@ subroutine self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Ec
logical,intent(in) :: COHSEX logical,intent(in) :: COHSEX
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Omega(nS) double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)

0
src/MBPT/self_energy_correlation_SOSEX_diag.f90 → src/GW/self_energy_correlation_SOSEX_diag.f90
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1
src/MBPT/self_energy_correlation_diag.f90 → src/GW/self_energy_correlation_diag.f90
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@ -23,7 +23,6 @@ subroutine self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,r
integer :: i,a,p,q,jb integer :: i,a,p,q,jb
double precision :: eps double precision :: eps
double precision,external :: SigC_dcgw
! Output variables ! Output variables

0
src/MBPT/self_energy_exchange.f90 → src/GW/self_energy_exchange.f90
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0
src/MBPT/self_energy_exchange_diag.f90 → src/GW/self_energy_exchange_diag.f90
View File

0
src/MBPT/static_screening_WA.f90 → src/GW/static_screening_WA.f90
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0
src/MBPT/static_screening_WB.f90 → src/GW/static_screening_WB.f90
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3
src/MBPT/ufBSE.f90 → src/GW/ufBSE.f90
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@ -1,4 +1,4 @@
subroutine ufBSE(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW) subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
! Unfold BSE@GW equations ! Unfold BSE@GW equations
@ -7,7 +7,6 @@ subroutine ufBSE(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
! Input variables ! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO

3
src/MBPT/ufG0W0.f90 → src/GW/ufG0W0.f90
View File

@ -1,4 +1,4 @@
subroutine ufG0W0(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Unfold G0W0 equations ! Unfold G0W0 equations
@ -7,7 +7,6 @@ subroutine ufG0W0(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Input variables ! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO

3
src/MBPT/ufGW.f90 → src/GW/ufGW.f90
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@ -1,4 +1,4 @@
subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Unfold GW equations ! Unfold GW equations
@ -7,7 +7,6 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Input variables ! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nC integer,intent(in) :: nC
integer,intent(in) :: nO integer,intent(in) :: nO

0
src/MBPT/unrestricted_Bethe_Salpeter.f90 → src/GW/unrestricted_Bethe_Salpeter.f90
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0
src/MBPT/unrestricted_Bethe_Salpeter_A_matrix.f90 → src/GW/unrestricted_Bethe_Salpeter_A_matrix.f90
View File

0
src/MBPT/unrestricted_Bethe_Salpeter_A_matrix_dynamic.f90 → src/GW/unrestricted_Bethe_Salpeter_A_matrix_dynamic.f90
View File

0
src/MBPT/unrestricted_Bethe_Salpeter_B_matrix.f90 → src/GW/unrestricted_Bethe_Salpeter_B_matrix.f90
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0
src/MBPT/unrestricted_Bethe_Salpeter_ZA_matrix_dynamic.f90 → src/GW/unrestricted_Bethe_Salpeter_ZA_matrix_dynamic.f90
View File

0
src/MBPT/unrestricted_Bethe_Salpeter_dynamic_perturbation.f90 → src/GW/unrestricted_Bethe_Salpeter_dynamic_perturbation.f90
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0
src/MBPT/unrestricted_QP_graph.f90 → src/GW/unrestricted_QP_graph.f90
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0
src/MBPT/unrestricted_excitation_density.f90 → src/GW/unrestricted_excitation_density.f90
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111
src/GW/unrestricted_regularized_renormalization_factor.f90 Normal file
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@ -0,0 +1,111 @@
subroutine unrestricted_regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,Z)
! Compute the renormalization factor in the unrestricted formalism
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
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) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,jb
double precision :: eps
double precision :: kappa
double precision :: fk,dfk
! Output variables
double precision,intent(out) :: Z(nBas,nspin)
! Initialize
Z(:,:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the renormalization factor
do p=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do jb=1,nSt
eps = e(p,1) - e(i,1) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p,1) = Z(p,1) + rho(p,i,jb,1)**2*dfk
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(p,1) - e(a,1) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p,1) = Z(p,1) + rho(p,a,jb,1)**2*dfk
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do jb=1,nSt
eps = e(p,2) - e(i,2) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p,2) = Z(p,2) + rho(p,i,jb,2)**2*dfk
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(p,2) - e(a,2) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
dfk = dfk*fk
Z(p,2) = Z(p,2) + rho(p,a,jb,2)**2*dfk
end do
end do
end do
! Final rescaling
Z(:,:) = 1d0/(1d0 + Z(:,:))
end subroutine unrestricted_regularized_renormalization_factor

133
src/GW/unrestricted_regularized_self_energy_correlation.f90 Normal file
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@ -0,0 +1,133 @@
subroutine unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
! Compute diagonal of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
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) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,q,jb
double precision :: eps
double precision :: kappa
double precision :: fk
! Output variables
double precision,intent(out) :: SigC(nBas,nBas,nspin)
double precision :: EcGM(nspin)
! Initialize
SigC(:,:,:) = 0d0
EcGM(:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do jb=1,nSt
eps = e(p,1) - e(i,1) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,q,1) = SigC(p,q,1) + rho(p,i,jb,1)*rho(q,i,jb,1)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(p,1) - e(a,1) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,q,1) = SigC(p,q,1) + rho(p,a,jb,1)*rho(q,a,jb,1)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! GM correlation energy
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(a,1) - e(i,1) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
EcGM(1) = EcGM(1) - rho(a,i,jb,1)**2*eps/(eps**2 + eta**2)
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do jb=1,nSt
eps = e(p,2) - e(i,2) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,q,2) = SigC(p,q,2) + rho(p,i,jb,2)*rho(q,i,jb,2)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(p,2) - e(a,2) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,q,2) = SigC(p,q,2) + rho(p,a,jb,2)*rho(q,a,jb,2)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! GM correlation energy
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(a,2) - e(i,2) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
EcGM(2) = EcGM(2) - rho(a,i,jb,2)**2*eps/(eps**2 + eta**2)
end do
end do
end do
end subroutine unrestricted_self_energy_correlation

126
src/GW/unrestricted_regularized_self_energy_correlation_diag.f90 Normal file
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@ -0,0 +1,126 @@
subroutine unrestricted_regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
! Compute diagonal of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
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) :: nSt
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: Omega(nSt)
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
! Local variables
integer :: i,a,p,q,jb
double precision :: eps
double precision :: kappa
double precision :: fk
! Output variables
double precision,intent(out) :: SigC(nBas,nspin)
double precision :: EcGM(nspin)
! Initialize
SigC(:,:) = 0d0
EcGM(:) = 0d0
!-----------------------------------------!
! Parameters for regularized calculations !
!-----------------------------------------!
kappa = 1.1d0
!--------------!
! Spin-up part !
!--------------!
! Occupied part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do i=nC(1)+1,nO(1)
do jb=1,nSt
eps = e(p,1) - e(i,1) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,1) = SigC(p,1) + rho(p,i,jb,1)**2*fk
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(1)+1,nBas-nR(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(p,1) - e(a,1) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,1) = SigC(p,1) + rho(p,a,jb,1)**2*fk
end do
end do
end do
! GM correlation energy
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do jb=1,nSt
eps = e(a,1) - e(i,1) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
EcGM(1) = EcGM(1) - rho(a,i,jb,1)**2*fk
end do
end do
end do
!----------------!
! Spin-down part !
!----------------!
! Occupied part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do i=nC(2)+1,nO(2)
do jb=1,nSt
eps = e(p,2) - e(i,2) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,2) = SigC(p,2) + rho(p,i,jb,2)**2*fk
end do
end do
end do
! Virtual part of the correlation self-energy
do p=nC(2)+1,nBas-nR(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(p,2) - e(a,2) - Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
SigC(p,2) = SigC(p,2) + rho(p,a,jb,2)**2*fk
end do
end do
end do
! GM correlation energy
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do jb=1,nSt
eps = e(a,2) - e(i,2) + Omega(jb)
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
EcGM(2) = EcGM(2) - rho(a,i,jb,2)**2*fk
end do
end do
end do
end subroutine unrestricted_regularized_self_energy_correlation_diag

2
src/MBPT/unrestricted_renormalization_factor.f90 → src/GW/unrestricted_renormalization_factor.f90
View File

@ -20,7 +20,7 @@ subroutine unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,
! Local variables ! Local variables
integer :: i,j,a,b,p,q,jb integer :: i,a,p,jb
double precision :: eps double precision :: eps
! Output variables ! Output variables

2
src/MBPT/unrestricted_self_energy_correlation.f90 → src/GW/unrestricted_self_energy_correlation.f90
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@ -20,7 +20,7 @@ subroutine unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega
! Local variables ! Local variables
integer :: i,j,a,b,p,q,jb integer :: i,a,p,q,jb
double precision :: eps double precision :: eps
! Output variables ! Output variables

2
src/MBPT/unrestricted_self_energy_correlation_diag.f90 → src/GW/unrestricted_self_energy_correlation_diag.f90
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@ -20,7 +20,7 @@ subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,
! Local variables ! Local variables
integer :: i,j,a,b,p,q,jb integer :: i,a,p,q,jb
double precision :: eps double precision :: eps
! Output variables ! Output variables

6
src/HF/RHF.f90
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@ -1,4 +1,4 @@
subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,ERI,dipole_int,X,ERHF,e,c,P,Vx) subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,ERHF,e,c,P,Vx)
! Perform restricted Hartree-Fock calculation ! Perform restricted Hartree-Fock calculation
@ -45,7 +45,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
double precision,allocatable :: J(:,:) double precision,allocatable :: J(:,:)
double precision,allocatable :: K(:,:) double precision,allocatable :: K(:,:)
double precision,allocatable :: cp(:,:) double precision,allocatable :: cp(:,:)
double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:) double precision,allocatable :: Fp(:,:)
double precision,allocatable :: ON(:) double precision,allocatable :: ON(:)
@ -56,6 +55,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
double precision,intent(out) :: c(nBas,nBas) double precision,intent(out) :: c(nBas,nBas)
double precision,intent(out) :: P(nBas,nBas) double precision,intent(out) :: P(nBas,nBas)
double precision,intent(out) :: Vx(nBas) double precision,intent(out) :: Vx(nBas)
double precision,intent(out) :: F(nBas,nBas)
! Hello world ! Hello world
@ -72,7 +72,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
! Memory allocation ! Memory allocation
allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas), & allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas), &
cp(nBas,nBas),Fp(nBas,nBas),F(nBas,nBas),ON(nBas), & cp(nBas,nBas),Fp(nBas,nBas),ON(nBas), &
error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis)) error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
! Guess coefficients and eigenvalues ! Guess coefficients and eigenvalues

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