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CC functional

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This commit is contained in:
Clotilde Marut 2021-11-25 17:45:48 +01:00
parent 83a4e2f68b
commit 73f1ffaad3
6 changed files with 194 additions and 130 deletions
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40
input/dft
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@ -5,37 +5,39 @@
# LDA = 1: S51,CC-S51 # LDA = 1: S51,CC-S51
# GGA = 2: B88,G96,PBE # GGA = 2: B88,G96,PBE
# MGGA = 3: # MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE # Hybrid = 4 HF,B3LYP,PBE
1 S51 1 S51
# correlation rung: # correlation rung:
# Hartree = 0: H # Hartree = 0: H
# LDA = 1: PW92,VWN3,VWN5,eVWN5 # LDA = 1: PW92,VWN3,VWN5,eVWN5
# GGA = 2: LYP,PBE # GGA = 2: LYP,PBE
# MGGA = 3: # MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE # Hybrid = 4: HF,B3LYP,PBE
1 VWN5 0 H
# quadrature grid SG-n # quadrature grid SG-n
0 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 4
# occupation numbers # occupation numbers
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 0 0 0 0 0 0 0 0 0 0
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.95 0.00 0.00 1 0.0 0.0
# N-centered? # Ncentered ?
F F
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional
3 4
0.0 0.0 0.0 0.60601 -0.0631565 -0.0289751 0.00244785
-1.28839 -0.179261 0.105627 -0.0215269
0.0 0.0 0.0 0.0
# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2 # choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
2 1

63
src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90
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@ -26,8 +26,8 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
double precision,allocatable :: dExdw(:) double precision,allocatable :: dExdw(:)
double precision,external :: Kronecker_delta double precision,external :: Kronecker_delta
double precision :: a1,b1,c1,w1 double precision :: a1,b1,c1,d1,w1
double precision :: a2,b2,c2,w2 double precision :: a2,b2,c2,d2,w2
double precision :: dCxdw1,dCxdw2 double precision :: dCxdw1,dCxdw2
! Output variables ! Output variables
@ -44,41 +44,43 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
allocate(dExdw(nEns)) allocate(dExdw(nEns))
! Parameters for first state
a1 = aCC(1,1)
b1 = aCC(2,1)
c1 = aCC(3,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
w1 = wEns(2)
w2 = wEns(3)
! Defining enhancements factor for weight-dependent functionals ! Defining enhancements factor for weight-dependent functionals
if (doNcentered) then if (doNcentered) then
! Parameters for first state
a1 = aCC(1,1)
b1 = aCC(2,1)
c1 = aCC(3,1)
d1 = aCC(4,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
d2 = aCC(4,2)
w1 = wEns(2)
w2 = wEns(3)
select case (Cx_choice) select case (Cx_choice)
case(1) case(1)
dCxdw1 = 2.d0*a1*(w1-1.d0)+(2.d0+3.d0*(w1-2.d0)*w1)*b1+2.d0*(w1-1.d0)*(1.d0+2.d0*(w1-2.d0)*w1)*c1 dCxdw1 = a1 + 2.d0*b1*w1 + 3.d0*c1*w1**2 + 4.d0*d1*w1**3
dCxdw2 = 0.d0 dCxdw2 = 0.d0
case(2) case(2)
dCxdw1 = 0.d0 dCxdw1 = 0.d0
dCxdw2 = 2.d0*a2*(w2-1.d0)+(2.d0+3.d0*(w2-2.d0)*w2)*b2+2.d0*(w2-1.d0)*(1.d0+2.d0*(w2-2.d0)*w2)*c2 dCxdw2 = a2 + 2.d0*b2*w2 + 3.d0*c2*w2**2 + 4.d0*d2*w2**3
case(3) case(3)
dCxdw1 = (2.d0*a1*(w1-1.d0)+(2.d0+3.d0*(w1-2.d0)*w1)*b1+2.d0*(w1-1.d0)*(1.d0+2.d0*(w1-2.d0)*w1)*c1) & dCxdw1 = (a1 + 2.d0*b1*w1 + 3.d0*c1*w1**2 + 4.d0*d1*w1**3) &
* (1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)) * (1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4)
dCxdw2 = (1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1.d0) + c1*(w1 - 1.d0)**2)) & dCxdw2 = (1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4) &
* (2.d0*a2*(w2-1.d0)+(2.d0+3.d0*(w2-2.d0)*w2)*b2+2.d0*(w2-1.d0)*(1.d0+2.d0*(w2-2.d0)*w2)*c2) * (a2 + 2.d0*b2*w2 + 3.d0*c2*w2**2 + 4.d0*d2*w2**3)
case default case default
dCxdw1 = 0d0 dCxdw1 = 0d0
@ -88,6 +90,21 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
else else
! Parameters for first state
a1 = aCC(1,1)
b1 = aCC(2,1)
c1 = aCC(3,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
w1 = wEns(2)
w2 = wEns(3)
select case (Cx_choice) select case (Cx_choice)
case(1) case(1)

55
src/eDFT/UCC_lda_exchange_energy.f90
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@ -22,43 +22,60 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
integer :: iG integer :: iG
double precision :: r double precision :: r
double precision :: a1,b1,c1,w1 double precision :: a1,b1,c1,d1,w1
double precision :: a2,b2,c2,w2 double precision :: a2,b2,c2,d2,w2
double precision :: Fx1,Fx2,Cx double precision :: Fx1,Fx2,Cx
! Output variables ! Output variables
double precision :: Ex double precision :: Ex
! Parameters for first state
a1 = aCC(1,1)
b1 = aCC(2,1)
c1 = aCC(3,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
! Defining enhancements factor for weight-dependent functionals ! Defining enhancements factor for weight-dependent functionals
if(doNcentered) then if(doNcentered) then
! Parameters for first state
a1 = aCC(1,1)
b1 = aCC(2,1)
c1 = aCC(3,1)
d1 = aCC(4,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
d2 = aCC(4,2)
w1 = wEns(2) w1 = wEns(2)
Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2) Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
w2 = wEns(3) w2 = wEns(3)
Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2) Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4
else else
w1 = wEns(2) ! Parameters for first state
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
w2 = wEns(3) a1 = aCC(1,1)
Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2) b1 = aCC(2,1)
c1 = aCC(3,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
w1 = wEns(2)
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
w2 = wEns(3)
Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
endif endif

51
src/eDFT/UCC_lda_exchange_individual_energy.f90
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@ -26,8 +26,8 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
double precision :: e_p,dedr double precision :: e_p,dedr
double precision :: Exrr,ExrI,ExrrI double precision :: Exrr,ExrI,ExrrI
double precision :: a1,b1,c1,w1 double precision :: a1,b1,c1,d1,w1
double precision :: a2,b2,c2,w2 double precision :: a2,b2,c2,d2,w2
double precision :: Fx1,Fx2,Cx double precision :: Fx1,Fx2,Cx
! Output variables ! Output variables
@ -39,30 +39,45 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
double precision,external :: electron_number double precision,external :: electron_number
! Parameters for first state
a1 = aCC(1,1)
b1 = aCC(2,1)
c1 = aCC(3,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
! Defining enhancements factor for weight-dependent functionals ! Defining enhancements factor for weight-dependent functionals
if(doNcentered) then if(doNcentered) then
w1 = wEns(2) ! Parameters for first state
Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2)
w2 = wEns(3) a1 = aCC(1,1)
Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2) b1 = aCC(2,1)
c1 = aCC(3,1)
d1 = aCC(4,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
d2 = aCC(4,2)
w1 = wEns(2)
Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
w2 = wEns(3)
Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4
else else
! Parameters for first state
a1 = aCC(1,1)
b1 = aCC(2,1)
c1 = aCC(3,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
w1 = wEns(2) w1 = wEns(2)
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2) Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)

51
src/eDFT/UCC_lda_exchange_potential.f90
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@ -24,43 +24,56 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho
integer :: mu,nu,iG integer :: mu,nu,iG
double precision :: r,vAO double precision :: r,vAO
double precision :: a1,b1,c1,w1 double precision :: a1,b1,c1,d1,w1
double precision :: a2,b2,c2,w2 double precision :: a2,b2,c2,d2,w2
double precision :: Fx1,Fx2,Cx double precision :: Fx1,Fx2,Cx
! Output variables ! Output variables
double precision,intent(out) :: Fx(nBas,nBas) double precision,intent(out) :: Fx(nBas,nBas)
! Parameters for first state
a1 = aCC(1,1)
b1 = aCC(2,1)
c1 = aCC(3,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
! Defining enhancements factor for weight-dependent functionals ! Defining enhancements factor for weight-dependent functionals
if(doNcentered) then if(doNcentered) then
! Parameters for first state
a1 = aCC(1,1)
b1 = aCC(2,1)
c1 = aCC(3,1)
d1 = aCC(4,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
d2 = aCC(4,2)
w1 = wEns(2) w1 = wEns(2)
Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2) Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
w2 = wEns(3) w2 = wEns(3)
Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2) Fx2 = 1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4
else else
w1 = wEns(2) ! Parameters for first state
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
w2 = wEns(3) a1 = aCC(1,1)
Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2) b1 = aCC(2,1)
c1 = aCC(3,1)
! Parameters for second state
a2 = aCC(1,2)
b2 = aCC(2,2)
c2 = aCC(3,2)
w1 = wEns(2)
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
endif endif

52
src/eDFT/print_unrestricted_individual_energy.f90
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@ -149,39 +149,39 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
! Total Energy and IP and EA ! Total Energy and IP and EA
!------------------------------------------------------------------------ !------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------' ! write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES ' ! write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES '
write(*,'(A60)') '-------------------------------------------------' ! write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns ! do iEns=2,nEns
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxcDD(iEns),' au' ! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxcDD(iEns),' au'
write(*,*) ! write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au' ! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au' ! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au' ! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au' ! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
write(*,*) ! write(*,*)
write(*,'(A60)') '-------------------------------------------------' ! write(*,'(A60)') '-------------------------------------------------'
write(*,*) ! write(*,*)
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV' ! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
write(*,*) ! write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV' ! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV' ! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV' ! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV' ! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
write(*,*) ! write(*,*)
end do ! end do
write(*,'(A60)') '-------------------------------------------------' ! write(*,'(A60)') '-------------------------------------------------'
write(*,*) ! write(*,*)
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES ' write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES '
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au' ! write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
end do end do
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
@ -208,7 +208,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV' write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
write(*,*) write(*,*)
end do end do
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,*) write(*,*)