mirror of
https://github.com/pfloos/quack
synced 2025-01-03 10:05:49 +01:00
CC functional
This commit is contained in:
Clotilde Marut
parent
83a4e2f68b
commit
73f1ffaad3
40
input/dft
40
input/dft
@ -5,37 +5,39 @@
|
||||
# LDA = 1: S51,CC-S51
|
||||
# GGA = 2: B88,G96,PBE
|
||||
# MGGA = 3:
|
||||
# Hybrid = 4: HF,B3LYP,PBE
|
||||
1 S51
|
||||
# Hybrid = 4 HF,B3LYP,PBE
|
||||
1 S51
|
||||
# correlation rung:
|
||||
# Hartree = 0: H
|
||||
# LDA = 1: PW92,VWN3,VWN5,eVWN5
|
||||
# GGA = 2: LYP,PBE
|
||||
# MGGA = 3:
|
||||
# Hybrid = 4: HF,B3LYP,PBE
|
||||
1 VWN5
|
||||
0 H
|
||||
# quadrature grid SG-n
|
||||
0
|
||||
1
|
||||
# Number of states in ensemble (nEns)
|
||||
2
|
||||
4
|
||||
# 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
|
||||
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 0 0 0 0 0 0 0 0 0 0 0 0 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
|
||||
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 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
|
||||
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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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
|
||||
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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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)
|
||||
0.95 0.00 0.00
|
||||
# N-centered?
|
||||
F
|
||||
1 0.0 0.0
|
||||
# Ncentered ?
|
||||
F
|
||||
# Parameters for CC weight-dependent exchange functional
|
||||
3
|
||||
0.0 0.0 0.0
|
||||
4
|
||||
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
|
||||
2
|
||||
1
|
||||
|
||||
@ -26,8 +26,8 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
|
||||
double precision,allocatable :: dExdw(:)
|
||||
double precision,external :: Kronecker_delta
|
||||
|
||||
double precision :: a1,b1,c1,w1
|
||||
double precision :: a2,b2,c2,w2
|
||||
double precision :: a1,b1,c1,d1,w1
|
||||
double precision :: a2,b2,c2,d2,w2
|
||||
double precision :: dCxdw1,dCxdw2
|
||||
|
||||
! Output variables
|
||||
@ -44,6 +44,52 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
|
||||
allocate(dExdw(nEns))
|
||||
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
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)
|
||||
|
||||
case(1)
|
||||
dCxdw1 = a1 + 2.d0*b1*w1 + 3.d0*c1*w1**2 + 4.d0*d1*w1**3
|
||||
dCxdw2 = 0.d0
|
||||
|
||||
case(2)
|
||||
dCxdw1 = 0.d0
|
||||
dCxdw2 = a2 + 2.d0*b2*w2 + 3.d0*c2*w2**2 + 4.d0*d2*w2**3
|
||||
|
||||
case(3)
|
||||
dCxdw1 = (a1 + 2.d0*b1*w1 + 3.d0*c1*w1**2 + 4.d0*d1*w1**3) &
|
||||
* (1d0 + a2*w2 + b2*w2**2 + c2*w2**3 + d2*w2**4)
|
||||
|
||||
dCxdw2 = (1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4) &
|
||||
* (a2 + 2.d0*b2*w2 + 3.d0*c2*w2**2 + 4.d0*d2*w2**3)
|
||||
|
||||
case default
|
||||
dCxdw1 = 0d0
|
||||
dCxdw2 = 0d0
|
||||
|
||||
end select
|
||||
|
||||
else
|
||||
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
@ -59,35 +105,6 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
|
||||
w1 = wEns(2)
|
||||
w2 = wEns(3)
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
if (doNcentered) then
|
||||
|
||||
select case (Cx_choice)
|
||||
|
||||
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
|
||||
dCxdw2 = 0.d0
|
||||
|
||||
case(2)
|
||||
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
|
||||
|
||||
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) &
|
||||
* (1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2))
|
||||
|
||||
dCxdw2 = (1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1.d0) + c1*(w1 - 1.d0)**2)) &
|
||||
* (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)
|
||||
|
||||
case default
|
||||
dCxdw1 = 0d0
|
||||
dCxdw2 = 0d0
|
||||
|
||||
end select
|
||||
|
||||
else
|
||||
|
||||
select case (Cx_choice)
|
||||
|
||||
case(1)
|
||||
|
||||
@ -22,14 +22,42 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
|
||||
integer :: iG
|
||||
double precision :: r
|
||||
|
||||
double precision :: a1,b1,c1,w1
|
||||
double precision :: a2,b2,c2,w2
|
||||
double precision :: a1,b1,c1,d1,w1
|
||||
double precision :: a2,b2,c2,d2,w2
|
||||
double precision :: Fx1,Fx2,Cx
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
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)
|
||||
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
|
||||
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
@ -42,17 +70,6 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
|
||||
b2 = aCC(2,2)
|
||||
c2 = aCC(3,2)
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
if(doNcentered) then
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2)
|
||||
|
||||
w2 = wEns(3)
|
||||
Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)
|
||||
|
||||
else
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
|
||||
|
||||
@ -26,8 +26,8 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
|
||||
double precision :: e_p,dedr
|
||||
double precision :: Exrr,ExrI,ExrrI
|
||||
|
||||
double precision :: a1,b1,c1,w1
|
||||
double precision :: a2,b2,c2,w2
|
||||
double precision :: a1,b1,c1,d1,w1
|
||||
double precision :: a2,b2,c2,d2,w2
|
||||
double precision :: Fx1,Fx2,Cx
|
||||
|
||||
! Output variables
|
||||
@ -39,6 +39,33 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
|
||||
double precision,external :: electron_number
|
||||
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
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)
|
||||
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
|
||||
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
@ -51,18 +78,6 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
|
||||
b2 = aCC(2,2)
|
||||
c2 = aCC(3,2)
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
if(doNcentered) then
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2)
|
||||
|
||||
w2 = wEns(3)
|
||||
Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)
|
||||
|
||||
else
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
|
||||
|
||||
|
||||
@ -24,14 +24,41 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho
|
||||
integer :: mu,nu,iG
|
||||
double precision :: r,vAO
|
||||
|
||||
double precision :: a1,b1,c1,w1
|
||||
double precision :: a2,b2,c2,w2
|
||||
double precision :: a1,b1,c1,d1,w1
|
||||
double precision :: a2,b2,c2,d2,w2
|
||||
double precision :: Fx1,Fx2,Cx
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
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)
|
||||
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
|
||||
|
||||
! Parameters for first state
|
||||
|
||||
a1 = aCC(1,1)
|
||||
@ -44,22 +71,8 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho
|
||||
b2 = aCC(2,2)
|
||||
c2 = aCC(3,2)
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
if(doNcentered) then
|
||||
|
||||
w1 = wEns(2)
|
||||
Fx1 = 1d0 - w1*(2d0 - w1)*(a1 + b1*(w1 - 1d0) + c1*(w1 - 1d0)**2)
|
||||
|
||||
w2 = wEns(3)
|
||||
Fx2 = 1d0 - w2*(2d0 - w2)*(a2 + b2*(w2 - 1d0) + c2*(w2 - 1d0)**2)
|
||||
|
||||
else
|
||||
|
||||
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
|
||||
|
||||
@ -149,39 +149,39 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
|
||||
! Total Energy and IP and EA
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES '
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') ' IP AND EA FROM AUXILIARY ENERGIES '
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
do iEns=2,nEns
|
||||
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxcDD(iEns),' au'
|
||||
write(*,*)
|
||||
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)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
|
||||
write(*,*)
|
||||
! do iEns=2,nEns
|
||||
! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxcDD(iEns),' au'
|
||||
! write(*,*)
|
||||
! 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)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
|
||||
write(*,*)
|
||||
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)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
|
||||
write(*,*)
|
||||
end do
|
||||
! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! 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)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! end do
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES '
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
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
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user