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UHF is working

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This commit is contained in:
Pierre-Francois Loos 2019-03-19 11:21:34 +01:00
parent 00f6240697
commit 599182f5e5
16 changed files with 157 additions and 106 deletions
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4
examples/molecule.Be
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@ -1,4 +1,4 @@
# nAt nEl nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 4 2 2 0 0 1 2 2 0 0
# Znuc x y z # Znuc x y z
Be 0.0 0.0 0.0 Be 0.0 0.0 0.0

4
examples/molecule.He
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@ -1,4 +1,4 @@
# nAt nEl nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 2 1 1 0 0 1 1 1 0 0
# Znuc x y z # Znuc x y z
He 0.0 0.0 0.0 He 0.0 0.0 0.0

4
examples/molecule.Ne
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@ -1,4 +1,4 @@
# nAt nEl nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 10 5 5 0 0 1 5 5 0 0
# Znuc x y z # Znuc x y z
Ne 0.0 0.0 0.0 Ne 0.0 0.0 0.0

34
input/basis
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@ -1,9 +1,29 @@
1 3 1 6
S 3 1.00 S 8 1.00
38.3600000 0.0238090 1469.0000000 0.0007660
5.7700000 0.1548910 220.5000000 0.0058920
1.2400000 0.4699870 50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
S 8 1.00
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
S 1 1.00 S 1 1.00
0.2976000 1.0000000 0.0280500 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
P 1 1.00 P 1 1.00
1.2750000 1.0000000 0.0240300 1.0000000
D 1 1.00
0.1239000 1.0000000

4
input/methods
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@ -1,9 +1,9 @@
# RHF UHF MOM # RHF UHF MOM
F T F F T F
# MP2 MP3 MP2-F12 # MP2 MP3 MP2-F12
T T F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
T F F F F F
# CIS TDHF ADC # CIS TDHF ADC
F F F F F F
# GF2 GF3 # GF2 GF3

6
input/molecule
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@ -1,4 +1,4 @@
# nAt nEl nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 2 0 0 0 0 1 2 1 0 0
# Znuc x y z # Znuc x y z
He 0.0 0.0 0.0 Li 0.0 0.0 0.0

34
input/weight
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@ -1,9 +1,29 @@
1 3 1 6
S 3 1.00 S 8 1.00
38.3600000 0.0238090 1469.0000000 0.0007660
5.7700000 0.1548910 220.5000000 0.0058920
1.2400000 0.4699870 50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
S 8 1.00
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
S 1 1.00 S 1 1.00
0.2976000 1.0000000 0.0280500 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
P 1 1.00 P 1 1.00
1.2750000 1.0000000 0.0240300 1.0000000
D 1 1.00
0.1239000 1.0000000

11
src/QuAcK/DIIS_extrapolation.f90
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@ -1,4 +1,4 @@
subroutine DIIS_extrapolation(n_err,n_e,n_diis,error,e,error_in,e_inout) subroutine DIIS_extrapolation(rcond,n_err,n_e,n_diis,error,e,error_in,e_inout)
! Perform DIIS extrapolation ! Perform DIIS extrapolation
@ -13,11 +13,11 @@ subroutine DIIS_extrapolation(n_err,n_e,n_diis,error,e,error_in,e_inout)
! Local variables ! Local variables
double precision :: rcond
double precision,allocatable :: A(:,:),b(:),w(:) double precision,allocatable :: A(:,:),b(:),w(:)
! Output variables ! Output variables
double precision,intent(out) :: rcond
integer,intent(inout) :: n_diis integer,intent(inout) :: n_diis
double precision,intent(inout):: e_inout(n_e) double precision,intent(inout):: e_inout(n_e)
@ -49,13 +49,6 @@ subroutine DIIS_extrapolation(n_err,n_e,n_diis,error,e,error_in,e_inout)
! Extrapolate ! Extrapolate
if(rcond > 1d-14) then
e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis))) e_inout(:) = matmul(w(1:n_diis),transpose(e(:,1:n_diis)))
else
n_diis = 0
endif
end subroutine DIIS_extrapolation end subroutine DIIS_extrapolation

14
src/QuAcK/QuAcK.f90
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@ -122,7 +122,7 @@ program QuAcK
! nS = number of single excitation ! nS = number of single excitation
! = nO*nV ! = nO*nV
call read_molecule(nNuc,nEl,nO,nC,nR) call read_molecule(nNuc,nEl(:),nO(:),nC(:),nR(:))
allocate(ZNuc(nNuc),rNuc(nNuc,3)) allocate(ZNuc(nNuc),rNuc(nNuc,3))
! Read geometry ! Read geometry
@ -178,10 +178,7 @@ program QuAcK
if(doRHF) then if(doRHF) then
call cpu_time(start_HF) call cpu_time(start_HF)
! call SPHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type, & call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,ERHF,eHF,cHF,PHF)
! nBas,nEl,S,T,V,Hc,ERI_AO_basis,X,ENuc,ERHF,cHF,eHF,PHF)
call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type, &
nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,ERHF,cHF,eHF,PHF)
call cpu_time(end_HF) call cpu_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
@ -196,11 +193,8 @@ program QuAcK
if(doUHF) then if(doUHF) then
nO(2) = nO(1)
call cpu_time(start_HF) call cpu_time(start_HF)
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type, & call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,EUHF,eHF,cHF,PHF)
nBas,nO,S,T,V,Hc,ERI_AO_basis,X,ENuc,EUHF)
call cpu_time(end_HF) call cpu_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
@ -239,7 +233,6 @@ program QuAcK
if(doMP2) then if(doMP2) then
call cpu_time(start_MP2) call cpu_time(start_MP2)
! call SPMP2(nBas,nC,nEl,nBas-nEl,nR,ERI_MO_basis,ENuc,ERHF,eHF,EcMP2)
call MP2(nBas,nC,nO,nV,nR,ERI_MO_basis,ENuc,ERHF,eHF,EcMP2) call MP2(nBas,nC,nO,nV,nR,ERI_MO_basis,ENuc,ERHF,eHF,EcMP2)
call cpu_time(end_MP2) call cpu_time(end_MP2)
@ -342,7 +335,6 @@ program QuAcK
call cpu_time(start_TDHF) call cpu_time(start_TDHF)
call TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eHF) call TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eHF)
! call SPTDHF(singlet_manifold,triplet_manifold,nBas,nC,nEl,nBas-nEl,nR,nEl*(nBas-nEl),ERI_MO_basis,eHF)
call cpu_time(end_TDHF) call cpu_time(end_TDHF)
t_TDHF = end_TDHF - start_TDHF t_TDHF = end_TDHF - start_TDHF

20
src/QuAcK/RHF.f90
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@ -1,4 +1,4 @@
subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,c,e,P) subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,e,c,P)
! Perform restricted Hartree-Fock calculation ! Perform restricted Hartree-Fock calculation
@ -18,13 +18,17 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
integer :: nSCF,nBasSq,n_diis integer :: nSCF,nBasSq,n_diis
double precision :: ET,EV,EJ,EK,Conv,Gap double precision :: ET,EV,EJ,EK,Conv,Gap
double precision :: rcond
double precision,external :: trace_matrix double precision,external :: trace_matrix
double precision,allocatable :: error(:,:),error_diis(:,:),F_diis(:,:) double precision,allocatable :: error(:,:),error_diis(:,:),F_diis(:,:)
double precision,allocatable :: J(:,:),K(:,:),cp(:,:),F(:,:),Fp(:,:) double precision,allocatable :: J(:,:),K(:,:),cp(:,:),F(:,:),Fp(:,:)
! Output variables ! Output variables
double precision,intent(out) :: ERHF,c(nBas,nBas),e(nBas),P(nBas,nBas) double precision,intent(out) :: ERHF
double precision,intent(out) :: e(nBas)
double precision,intent(out) :: c(nBas,nBas)
double precision,intent(out) :: P(nBas,nBas)
! Hello world ! Hello world
@ -92,7 +96,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
call Coulomb_matrix_AO_basis(nBas,P,ERI,J) call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
call exchange_matrix_AO_basis(nBas,P,ERI,K) call exchange_matrix_AO_basis(nBas,P,ERI,K)
F(:,:) = Hc(:,:) + J(:,:) + K(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
! Check convergence ! Check convergence
@ -102,7 +106,11 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F) call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
! Reset DIIS if required
if(abs(rcond) < 1d-15) n_diis = 0
! Diagonalize Fock matrix ! Diagonalize Fock matrix
@ -119,7 +127,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
ERHF = trace_matrix(nBas,matmul(P,Hc)) & ERHF = trace_matrix(nBas,matmul(P,Hc)) &
+ 0.5d0*trace_matrix(nBas,matmul(P,J)) & + 0.5d0*trace_matrix(nBas,matmul(P,J)) &
+ 0.5d0*trace_matrix(nBas,matmul(P,K)) + 0.25d0*trace_matrix(nBas,matmul(P,K))
! Compute HOMO-LUMO gap ! Compute HOMO-LUMO gap
@ -163,7 +171,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
ET = trace_matrix(nBas,matmul(P,T)) ET = trace_matrix(nBas,matmul(P,T))
EV = trace_matrix(nBas,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
EK = 0.5d0*trace_matrix(nBas,matmul(P,K)) EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
ERHF = ET + EV + EJ + EK ERHF = ET + EV + EJ + EK
call print_RHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,ERHF) call print_RHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,ERHF)

48
src/QuAcK/UHF.f90
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@ -1,4 +1,4 @@
subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUHF) subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUHF,e,c,P)
! Perform unrestricted Hartree-Fock calculation ! Perform unrestricted Hartree-Fock calculation
@ -33,25 +33,26 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
double precision :: EV(nspin) double precision :: EV(nspin)
double precision :: EJ(nsp) double precision :: EJ(nsp)
double precision :: Ex(nspin) double precision :: Ex(nspin)
double precision :: Ec(nsp)
double precision :: EUHF
double precision,allocatable :: eps(:,:)
double precision,allocatable :: c(:,:,:)
double precision,allocatable :: cp(:,:,:) double precision,allocatable :: cp(:,:,:)
double precision,allocatable :: J(:,:,:) double precision,allocatable :: J(:,:,:)
double precision,allocatable :: F(:,:,:) double precision,allocatable :: F(:,:,:)
double precision,allocatable :: Fp(:,:,:) double precision,allocatable :: Fp(:,:,:)
double precision,allocatable :: Fx(:,:,:) double precision,allocatable :: K(:,:,:)
double precision,allocatable :: err(:,:,:) double precision,allocatable :: err(:,:,:)
double precision,allocatable :: err_diis(:,:,:) double precision,allocatable :: err_diis(:,:,:)
double precision,allocatable :: F_diis(:,:,:) double precision,allocatable :: F_diis(:,:,:)
double precision,external :: trace_matrix double precision,external :: trace_matrix
double precision,allocatable :: P(:,:,:)
integer :: ispin integer :: ispin
! Output variables
double precision,intent(out) :: EUHF
double precision,intent(out) :: e(nBas,nspin)
double precision,intent(out) :: c(nBas,nBas,nspin)
double precision,intent(out) :: P(nBas,nBas,nspin)
! Hello world ! Hello world
write(*,*) write(*,*)
@ -66,9 +67,8 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
! Memory allocation ! Memory allocation
allocate(eps(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin), & allocate(J(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
J(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), & K(nBas,nBas,nspin),err(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
Fx(nBas,nBas,nspin),err(nBas,nBas,nspin),P(nBas,nBas,nspin), &
err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin)) err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
! Guess coefficients and eigenvalues ! Guess coefficients and eigenvalues
@ -101,10 +101,10 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
!------------------------------------------------------------------------ !------------------------------------------------------------------------
write(*,*) write(*,*)
write(*,*)'------------------------------------------------------------------------------------------' write(*,*)'----------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') & write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
'|','#','|','E(KS)','|','Ex(KS)','|','Ec(KS)','|','Conv','|' '|','#','|','E(UHF)','|','Ex(UHF)','|','Conv','|'
write(*,*)'------------------------------------------------------------------------------------------' write(*,*)'----------------------------------------------------------'
do while(conv > thresh .and. nSCF < maxSCF) do while(conv > thresh .and. nSCF < maxSCF)
@ -122,7 +122,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
cp(:,:,:) = Fp(:,:,:) cp(:,:,:) = Fp(:,:,:)
do ispin=1,nspin do ispin=1,nspin
call diagonalize_matrix(nBas,cp(:,:,ispin),eps(:,ispin)) call diagonalize_matrix(nBas,cp(:,:,ispin),e(:,ispin))
end do end do
! Back-transform eigenvectors in non-orthogonal basis ! Back-transform eigenvectors in non-orthogonal basis
@ -146,12 +146,12 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
! Compute exchange potential ! Compute exchange potential
do ispin=1,nspin do ispin=1,nspin
call exchange_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),Fx(:,:,ispin)) call exchange_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),K(:,:,ispin))
end do end do
! Build Fock operator ! Build Fock operator
do ispin=1,nspin do ispin=1,nspin
F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + Fx(:,:,ispin) F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin)
end do end do
! Check convergence ! Check convergence
@ -198,20 +198,20 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
! Exchange energy ! Exchange energy
do ispin=1,nspin do ispin=1,nspin
Ex(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),Fx(:,:,ispin))) Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
end do end do
! Total energy ! Total energy
EUHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:)) EUHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
! Dump results ! Dump results
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') & write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
'|',nSCF,'|',EUHF + ENuc,'|',sum(Ex(:)),'|',sum(Ec(:)),'|',conv,'|' '|',nSCF,'|',EUHF + ENuc,'|',sum(Ex(:)),'|',conv,'|'
end do end do
write(*,*)'------------------------------------------------------------------------------------------' write(*,*)'----------------------------------------------------------'
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! End of SCF loop ! End of SCF loop
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -232,6 +232,6 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
! Compute final UHF energy ! Compute final UHF energy
call print_UHF(nBas,nO(:),eps(:,:),c(:,:,:),ENuc,ET(:),EV(:),EJ(:),Ex(:),Ec(:),EUHF) call print_UHF(nBas,nO(:),e(:,:),c(:,:,:),ENuc,ET(:),EV(:),EJ(:),Ex(:),EUHF)
end subroutine UHF end subroutine UHF

4
src/QuAcK/exchange_matrix_AO_basis.f90
View File

@ -24,12 +24,10 @@ subroutine exchange_matrix_AO_basis(nBas,P,G,K)
do si=1,nBas do si=1,nBas
do la=1,nBas do la=1,nBas
do mu=1,nBas do mu=1,nBas
K(mu,nu) = K(mu,nu) + P(la,si)*G(mu,la,si,nu) K(mu,nu) = K(mu,nu) - P(la,si)*G(mu,la,si,nu)
enddo enddo
enddo enddo
enddo enddo
enddo enddo
K = -0.5d0*K
end subroutine exchange_matrix_AO_basis end subroutine exchange_matrix_AO_basis

39
src/QuAcK/print_UHF.f90
View File

@ -1,4 +1,4 @@
subroutine print_UHF(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew) subroutine print_UHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
! Print one- and two-electron energies and other stuff for UHF calculation ! Print one- and two-electron energies and other stuff for UHF calculation
@ -7,15 +7,14 @@ subroutine print_UHF(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nO(nspin) integer,intent(in) :: nO(nspin)
double precision,intent(in) :: eps(nBas,nspin) double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: c(nBas,nBas,nspin) double precision,intent(in) :: c(nBas,nBas,nspin)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ET(nspin) double precision,intent(in) :: ET(nspin)
double precision,intent(in) :: EV(nspin) double precision,intent(in) :: EV(nspin)
double precision,intent(in) :: EJ(nsp) double precision,intent(in) :: EJ(nsp)
double precision,intent(in) :: Ex(nspin) double precision,intent(in) :: Ex(nspin)
double precision,intent(in) :: Ec(nsp) double precision,intent(in) :: EUHF
double precision,intent(in) :: Ew
integer :: HOMO(nspin) integer :: HOMO(nspin)
integer :: LUMO(nspin) integer :: LUMO(nspin)
@ -27,8 +26,8 @@ subroutine print_UHF(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
LUMO(:) = HOMO(:) + 1 LUMO(:) = HOMO(:) + 1
Gap(1) = eps(LUMO(1),1) - eps(HOMO(1),1) Gap(1) = e(LUMO(1),1) - e(HOMO(1),1)
Gap(2) = eps(LUMO(2),2) - eps(HOMO(2),2) Gap(2) = e(LUMO(2),2) - e(HOMO(2),2)
! Dump results ! Dump results
@ -47,10 +46,10 @@ subroutine print_UHF(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron a energy: ',sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron a energy: ',sum(EJ(:)) + sum(Ex(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1) + Ec(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2) + Ec(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2) + Ec(3),' au' write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',sum(EJ(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',sum(EJ(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Coulomb aa energy: ',EJ(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Coulomb aa energy: ',EJ(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Coulomb ab energy: ',EJ(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Coulomb ab energy: ',EJ(2),' au'
@ -58,21 +57,17 @@ subroutine print_UHF(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au' write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(Ec(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',Ec(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',Ew,' au' write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EUHF,' au'
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',Ew + ENuc,' au' write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',EUHF + ENuc,' au'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6,A3)') ' UHF HOMO a energy:',eps(HOMO(1),1)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' UHF HOMO a energy:',e(HOMO(1),1)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' UHF LUMO a energy:',eps(LUMO(1),1)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' UHF LUMO a energy:',e(LUMO(1),1)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6,A3)') ' UHF HOMO b energy:',eps(HOMO(2),2)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' UHF HOMO b energy:',e(HOMO(2),2)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' UHF LUMO b energy:',eps(LUMO(2),2)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' UHF LUMO b energy:',e(LUMO(2),2)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV' write(*,'(A40,F13.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,*) write(*,*)
@ -91,12 +86,12 @@ subroutine print_UHF(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A50)') ' UHF spin-up orbital energies ' write(*,'(A50)') ' UHF spin-up orbital energies '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas,1,eps(:,1)) call matout(nBas,1,e(:,1))
write(*,*) write(*,*)
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A50)') ' UHF spin-down orbital energies ' write(*,'(A50)') ' UHF spin-down orbital energies '
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
call matout(nBas,1,eps(:,2)) call matout(nBas,1,e(:,2))
write(*,*) write(*,*)
end subroutine print_UHF end subroutine print_UHF

2
src/QuAcK/print_qsGW.f90
View File

@ -31,7 +31,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,Hc,J,K,F,Sig
ET = trace_matrix(nBas,matmul(P,T)) ET = trace_matrix(nBas,matmul(P,T))
EV = trace_matrix(nBas,matmul(P,V)) EV = trace_matrix(nBas,matmul(P,V))
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J)) EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
Ex = 0.5d0*trace_matrix(nBas,matmul(P,K)) Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
EqsGW = ET + EV + EJ + Ex EqsGW = ET + EV + EJ + Ex
Ec = 0d0 Ec = 0d0

2
src/QuAcK/qsGW.f90
View File

@ -126,7 +126,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
! Solve the quasi-particle equation ! Solve the quasi-particle equation
F(:,:) = Hc(:,:) + J(:,:) + K(:,:) + SigCp(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria

33
src/QuAcK/read_molecule.f90
View File

@ -8,7 +8,16 @@ subroutine read_molecule(nNuc,nEl,nO,nC,nR)
! Input variables ! Input variables
integer,intent(out) :: nNuc,nEl,nO,nC,nR integer,intent(out) :: nNuc
integer,intent(out) :: nEl(nspin)
integer,intent(out) :: nO(nspin)
integer,intent(out) :: nC(nspin)
integer,intent(out) :: nR(nspin)
! Local variables
integer :: nCore
integer :: nRyd
! Open file with geometry specification ! Open file with geometry specification
@ -17,9 +26,18 @@ subroutine read_molecule(nNuc,nEl,nO,nC,nR)
! Read number of atoms and number of electrons ! Read number of atoms and number of electrons
read(1,*) read(1,*)
read(1,*) nNuc,nEl,nC,nR read(1,*) nNuc,nEl(1),nEl(2),nCore,nRyd
nO = nEl/2 if(mod(nCore,2) /= 0 .or. mod(nRyd,2) /= 0) then
print*, 'The number of core and Rydberg electrons must be even!'
stop
end if
nO(:) = nEl(:)
nC(:) = nCore/2
nR(:) = nRyd/2
! Print results ! Print results
@ -28,7 +46,14 @@ subroutine read_molecule(nNuc,nEl,nO,nC,nR)
write(*,'(A28)') '----------------------' write(*,'(A28)') '----------------------'
write(*,*) write(*,*)
write(*,'(A28)') '----------------------' write(*,'(A28)') '----------------------'
write(*,'(A28,1X,I16)') 'Number of electrons',nEl write(*,'(A28,1X,I16)') 'Number of spin-up electrons',nEl(1)
write(*,'(A28,1X,I16)') 'Number of spin-down electrons',nEl(2)
write(*,'(A28,1X,I16)') ' Total number of electrons',sum(nEl(:))
write(*,'(A28)') '----------------------'
write(*,*)
write(*,'(A28)') '----------------------'
write(*,'(A28,1X,I16)') 'Number of core electrons',sum(nC(:))
write(*,'(A28,1X,I16)') 'Number of Rydberg electrons',sum(nR(:))
write(*,'(A28)') '----------------------' write(*,'(A28)') '----------------------'
write(*,*) write(*,*)