LCPQ/quack
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update UGW

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This commit is contained in:
Pierre-Francois Loos 2020-09-21 16:54:38 +02:00
parent 26cec28a31
commit 11949b84bc
12 changed files with 196 additions and 169 deletions
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56
input/basis
View File

@ -1,32 +1,30 @@
1 6
S 9
1 6.665000E+03 6.920000E-04
2 1.000000E+03 5.329000E-03
3 2.280000E+02 2.707700E-02
4 6.471000E+01 1.017180E-01
5 2.106000E+01 2.747400E-01
6 7.495000E+00 4.485640E-01
7 2.797000E+00 2.850740E-01
8 5.215000E-01 1.520400E-02
9 1.596000E-01 -3.191000E-03
S 9
1 6.665000E+03 -1.460000E-04
2 1.000000E+03 -1.154000E-03
3 2.280000E+02 -5.725000E-03
4 6.471000E+01 -2.331200E-02
5 2.106000E+01 -6.395500E-02
6 7.495000E+00 -1.499810E-01
7 2.797000E+00 -1.272620E-01
8 5.215000E-01 5.445290E-01
9 1.596000E-01 5.804960E-01
1 6
S 8
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
6 1.5800000 0.4531230
7 0.5640000 0.2747740
8 0.0734500 0.0097510
S 8
1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
8 0.0734500 0.5751020
S 1
1 1.596000E-01 1.000000E+00
P 4
1 9.439000E+00 3.810900E-02
2 2.002000E+00 2.094800E-01
3 5.456000E-01 5.085570E-01
4 1.517000E-01 4.688420E-01
1 0.0280500 1.0000000
P 3
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
P 1
1 1.517000E-01 1.000000E+00
1 0.0240300 1.0000000
D 1
1 5.500000E-01 1.0000000
1 0.1239000 1.0000000

8
input/dft
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@ -19,18 +19,18 @@
# Number of states in ensemble (nEns)
3
# occupation numbers of orbitals
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.00 0.00
0.00 1.00
# Ncentered ? 0 for NO
0
1
# Parameters for CC weight-dependent exchange functional
0.420431 0.069097 -0.295049
0.135075 -0.00770826 -0.028057

4
input/methods
View File

@ -1,7 +1,7 @@
# RHF UHF MOM
F T F
# MP2 MP3 MP2-F12
T F F
F F F
# CCD CCSD CCSD(T)
F F F
# drCCD rCCD lCCD pCCD
@ -13,7 +13,7 @@
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0 evGW qsGW
F F F
T F F
# G0T0 evGT qsGT
F F F
# MCMP2

4
input/molecule
View File

@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 5 1 0 0
1 1 1 0 0
# Znuc x y z
C 0. 0. 0.
Li 0.0 0.0 0.0

2
input/molecule.xyz
View File

@ -1,3 +1,3 @@
1
C 0.0000000000 0.0000000000 0.0000000000
Li 0.0000000000 0.0000000000 0.0000000000

2
src/QuAcK/G0W0.f90
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@ -112,7 +112,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rhox(:,:,:,ispin))
call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
call self_energy_correlation_diag(.false.,COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
! Compute renormalization factor

25
src/QuAcK/QuAcK.f90
View File

@ -20,7 +20,11 @@ program QuAcK
logical :: doBas
integer :: nNuc,nBas,nBasCABS
integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
integer :: nEl(nspin)
integer :: nC(nspin)
integer :: nO(nspin)
integer :: nV(nspin)
integer :: nR(nspin)
integer :: nS(nspin)
double precision :: ENuc,ERHF,EUHF,Norm
double precision :: EcMP2(3),EcMP3,EcMP2F12(3),EcMCMP2(3),Err_EcMCMP2(3),Var_EcMCMP2(3)
@ -401,7 +405,18 @@ program QuAcK
if(doMP3) then
call cpu_time(start_MP3)
call MP3(nBas,nEl,ERI_MO,eHF,ENuc,ERHF)
if(unrestricted) then
write(*,*) 'MP3 NYI for UHF reference'
stop
else
call MP3(nBas,nEl,ERI_MO,eHF,ENuc,ERHF)
end if
call cpu_time(end_MP3)
t_MP3 = end_MP3 - start_MP3
@ -732,9 +747,9 @@ program QuAcK
call cpu_time(start_G0W0)
if(unrestricted) then
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,PHF,cHF,eHF,eG0W0)
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
singlet_manifold,triplet_manifold,linGW,eta_GW,nBas,nC,nO,nV,nR,nS, &
ENuc,EUHF,Hc,ERI_MO_aa,ERI_MO_ab,ERI_MO_bb,PHF,cHF,eHF,eG0W0)
else
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &

4
src/QuAcK/evGW.f90
View File

@ -140,14 +140,14 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
if(G0W) then
call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
call self_energy_correlation_diag(.false.,COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))
else
call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, &
call self_energy_correlation_diag(.false.,COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, &
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:))

204
src/QuAcK/self_energy_correlation_diag.f90
View File

@ -1,4 +1,4 @@
subroutine self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC)
subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC)
! Compute diagonal of the correlation part of the self-energy
@ -7,6 +7,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,O
! Input variables
logical,intent(in) :: unrestricted
logical,intent(in) :: COHSEX
logical,intent(in) :: SOSEX
double precision,intent(in) :: eta
@ -23,7 +24,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,O
! Local variables
integer :: i,j,a,b,p,x,jb
integer :: i,j,a,b,p,q,jb
double precision :: eps
double precision,external :: SigC_dcgw
@ -34,82 +35,135 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,O
! Initialize
SigC = 0d0
SigC(:) = 0d0
! COHSEX static approximation
!-----------------------------
! COHSEX static self-energy
!-----------------------------
if(COHSEX) then
! COHSEX: SEX part of the COHSEX correlation self-energy
do x=nC+1,nBas-nR
do p=nC+1,nBas-nR
do i=nC+1,nO
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
SigC(x) = SigC(x) + 4d0*rho(x,i,jb)**2/Omega(jb)
enddo
enddo
enddo
enddo
SigC(p) = SigC(p) + 4d0*rho(p,i,jb)**2/Omega(jb)
end do
end do
end do
end do
! COHSEX: COH part of the COHSEX correlation self-energy
do x=nC+1,nBas-nR
do p=nC+1,nBas-nR
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
SigC(x) = SigC(x) - 2d0*rho(x,p,jb)**2/Omega(jb)
enddo
enddo
enddo
enddo
SigC(p) = SigC(p) - 2d0*rho(p,q,jb)**2/Omega(jb)
end do
end do
end do
end do
! GM correlation energy
EcGM = 0d0
do i=nC+1,nO
EcGM = EcGM + 0.5d0*SigC(i)
enddo
else
! Occupied part of the correlation self-energy
do x=nC+1,nBas-nR
end do
!-----------------------------
! SOSEX self-energy *BUG*
!-----------------------------
elseif(SOSEX) then
! SOSEX: occupied part of the correlation self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(i) + Omega(jb)
! SigC(x) = SigC(x) + 4d0*rho(x,i,jb)**2/(eps + eps*sqrt(1d0 + rho(x,i,jb)**2/eps**2))
SigC(x) = SigC(x) + 2d0*rho(x,i,jb)**2*eps/(eps**2 + eta**2)
! SigC(x) = SigC(x) + 2d0*SigC_dcgw(eps,rho(x,i,jb))
enddo
enddo
enddo
enddo
! Virtual part of the correlation self-energy
do x=nC+1,nBas-nR
eps = e(p) - e(i) + Omega(jb)
SigC(p) = SigC(p) - rho(p,i,jb)*rhox(p,i,jb)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! SOSEX: virtual part of the correlation self-energy
do p=nC+1,nBas-nR
do a=nO+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(a) - Omega(jb)
! SigC(x) = SigC(x) + 4d0*rho(x,a,jb)**2/(eps + eps*sqrt(1d0 + 4d0*rho(x,a,jb)**2/eps**2))
SigC(x) = SigC(x) + 2d0*rho(x,a,jb)**2*eps/(eps**2 + eta**2)
! SigC(x) = SigC(x) + 2d0*SigC_dcgw(eps,rho(x,a,jb))
enddo
enddo
enddo
enddo
eps = e(p) - e(a) - Omega(jb)
SigC(p) = SigC(p) - rho(p,a,jb)*rhox(p,a,jb)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! GM correlation energy
do i=nC+1,nO
do a=nO+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(a) - e(i) + Omega(jb)
EcGM = EcGM + rho(a,i,jb)*rhox(a,i,jb)*eps/(eps**2 + eta**2)
end do
end do
end do
end do
!-----------------------------
! GW self-energy
!-----------------------------
else
! Occupied part of the correlation self-energy
do p=nC+1,nBas-nR
do i=nC+1,nO
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(p) - e(i) + Omega(jb)
SigC(p) = SigC(p) + 2d0*rho(p,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+1,nBas-nR
do a=nO+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(p) - e(a) - Omega(jb)
SigC(p) = SigC(p) + 2d0*rho(p,a,jb)**2*eps/(eps**2 + eta**2)
end do
end do
end do
end do
! GM correlation energy
@ -122,60 +176,20 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,O
jb = jb + 1
eps = e(a) - e(i) + Omega(jb)
EcGM = EcGM - 2d0*rho(a,i,jb)*rho(a,i,jb)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
enddo
end do
end do
end do
end do
if(SOSEX) then
end if
! SOSEX: occupied part of the correlation self-energy
! Unrestricted reference
do x=nC+1,nBas-nR
do i=nC+1,nO
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(i) + Omega(jb)
SigC(x) = SigC(x) - rho(x,i,jb)*rhox(x,i,jb)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
enddo
if(unrestricted) then
SigC(:) = 0.5d0*SigC(:)
EcGM = 0.5d0*EcGM
! SOSEX: virtual part of the correlation self-energy
do x=nC+1,nBas-nR
do a=nO+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(x) - e(a) - Omega(jb)
SigC(x) = SigC(x) - rho(x,a,jb)*rhox(x,a,jb)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
enddo
! GM correlation energy
do i=nC+1,nO
do a=nO+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = e(a) - e(i) + Omega(jb)
EcGM = EcGM + rho(a,i,jb)*rhox(a,i,jb)*eps/(eps**2 + eta**2)
enddo
enddo
enddo
enddo
endif
endif
end if
end subroutine self_energy_correlation_diag

48
src/eDFT/print_unrestricted_individual_energy.f90
View File

@ -147,12 +147,12 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
write(*,*)
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-1.d0*(Omaux(3)+OmxcDD(3)),' au'
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3)),' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-1.d0*Omaux(3), ' au'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-1.d0*OmxDD(3), ' au'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-1.d0*OmcDD(3), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-1.d0*OmxcDD(3),' au'
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3), ' au'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au'
write(*,*)
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)),' au'
write(*,*)
@ -172,12 +172,12 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
write(*,*)
write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3:',-1.d0*(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3:',-(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-1.d0*Omaux(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-1.d0*OmxDD(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-1.d0*OmcDD(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-1.d0*OmxcDD(3)*HaToeV,' eV'
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',-Omaux(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV'
write(*,*)
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Omaux(2)+OmxcDD(2)+(Omaux(3)+OmxcDD(3)))*HaToeV,' eV'
write(*,*)
@ -208,15 +208,15 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
write(*,*)
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-1.d0*Om(3), ' au'
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3), ' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-1.d0*Omx(3), ' au'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-1.d0*Omc(3), ' au'
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-1.d0*Omxc(3), ' au'
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3), ' au'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3), ' au'
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3), ' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-1.d0*OmxDD(3), ' au'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-1.d0*OmcDD(3), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-1.d0*OmxcDD(3),' au'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3), ' au'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3),' au'
write(*,*)
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',Om(2)+Om(3), ' au'
write(*,*)
@ -241,15 +241,15 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
write(*,*)
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-1.d0*Om(3)*HaToeV, ' eV'
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',-Om(3)*HaToeV, ' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-1.d0*Omx(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-1.d0*Omc(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-1.d0*Omxc(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',-Omx(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',-Omc(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',-Omxc(3)*HaToeV, ' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-1.d0*OmxDD(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-1.d0*OmcDD(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-1.d0*OmxcDD(3)*HaToeV,' eV'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',-OmxDD(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',-OmcDD(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',-OmxcDD(3)*HaToeV,' eV'
write(*,*)
write(*,'(A43,F16.10,A4)') ' Fundamental Gap :',(Om(2)+Om(3))*HaToeV, ' eV'
write(*,*)

2
src/eDFT/read_options.f90
View File

@ -138,7 +138,7 @@ subroutine read_options(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_
read(1,*)
read(1,*) doNcentered
if (doNcentered==0) then
if (doNcentered == 0) then
wEns(1) = 1d0 - wEns(2) - wEns(3)

6
src/utils/read_basis.f90
View File

@ -8,7 +8,7 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
! Input variables
integer,intent(in) :: nNuc,nO
integer,intent(in) :: nNuc,nO(nspin)
double precision,intent(in) :: rNuc(nNuc,ncart)
! Local variables
@ -23,7 +23,7 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
double precision,intent(out) :: CenterShell(maxShell,ncart)
integer,intent(out) :: TotAngMomShell(maxShell),KShell(maxShell)
double precision,intent(out) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
integer,intent(out) :: nV
integer,intent(out) :: nV(nspin)
integer,intent(out) :: max_ang_mom(nNuc)
double precision,intent(out) :: min_exponent(nNuc,maxL+1)
@ -180,6 +180,6 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
! Number of virtual orbitals
nV = nBas - nO
nV(:) = nBas - nO(:)
end subroutine read_basis