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individual energies fixed at fucking last

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This commit is contained in:
Pierre-Francois Loos 2020-04-01 22:59:52 +02:00
parent e7fa09cbd0
commit 2eddd491bf
33 changed files with 236 additions and 144 deletions
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4
include/parameters.h
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@ -18,6 +18,6 @@
double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
! double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)
double precision,parameter :: Cx1 = - 0.904*(176d0/105d0)*(1d0/pi)**(1d0/3d0)
! double precision,parameter :: Cx1 = - 0.913d0*(4d0/3d0)*(1d0/pi)**(1d0/3d0)
double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)

54
input/basis
View File

@ -1,27 +1,35 @@
1 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
1 9
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
S 1
1 0.1220000 1.0000000
1 0.0589000 1.0000000
S 1
1 0.0297400 1.0000000
1 0.0187700 1.0000000
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
P 1
1 0.7270000 1.0000000
1 0.0601800 1.0000000
P 1
1 0.1410000 1.0000000
2 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000
1 0.0085000 1.0000000
D 1
1 0.2380000 1.0000000
D 1
1 0.0740000 1.0000000

4
input/dft
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@ -1,5 +1,5 @@
# Restricted or unrestricted KS calculation
LIM-RKS
GOK-RKS
# exchange rung:
# Hartree = 0
# LDA = 1: RS51,RMFL20
@ -19,6 +19,6 @@
# Number of states in ensemble (nEns)
2
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.25
0.5
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.00001 T 5 1 1

5
input/molecule
View File

@ -1,5 +1,4 @@
# nAt nEla nElb nCore nRyd
2 1 1 0 0
1 2 2 0 0
# Znuc x y z
H 0.0 0.0 0.0
H 0.0 0.0 1.4
Be 0.0 0.0 0.0

5
input/molecule.xyz
View File

@ -1,4 +1,3 @@
2
1
H 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.7408481486
Be 0.0000000000 0.0000000000 0.0000000000

54
input/weight
View File

@ -1,27 +1,35 @@
1 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
1 9
S 8
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
S 8
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
S 1
1 0.1220000 1.0000000
1 0.0589000 1.0000000
S 1
1 0.0297400 1.0000000
1 0.0187700 1.0000000
P 3
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
P 1
1 0.7270000 1.0000000
1 0.0601800 1.0000000
P 1
1 0.1410000 1.0000000
2 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000
1 0.0085000 1.0000000
D 1
1 0.2380000 1.0000000
D 1
1 0.0740000 1.0000000

22
src/eDFT/GOK_RKS.f90
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@ -1,4 +1,4 @@
subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,EwGIC,c)
! Perform restricted Kohn-Sham calculation for ensembles
@ -11,11 +11,14 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
logical,intent(in) :: restart
integer,intent(in) :: x_rung,c_rung
character(len=12),intent(in) :: x_DFA,c_DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: maxSCF,max_diis,guess_type
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
integer,intent(in) :: guess_type
double precision,intent(in) :: thresh
integer,intent(in) :: nBas
double precision,intent(in) :: AO(nBas,nGrid)
@ -232,12 +235,12 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
! Compute exchange potential
call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,Pw(:,:),ERI(:,:,:,:), &
call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,Pw(:,:),ERI(:,:,:,:), &
AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fx(:,:),FxHF(:,:))
! Compute correlation potential
call restricted_correlation_potential(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
call restricted_correlation_potential(c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
nBas,AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fc(:,:))
! Build Fock operator
@ -290,12 +293,12 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
! Exchange energy
call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas, &
Pw(:,:),FxHF(:,:),rhow(:),drhow(:,:),Ex)
! Correlation energy
call restricted_correlation_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),Ec)
call restricted_correlation_energy(c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),Ec)
! Total energy
@ -338,9 +341,8 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
! Compute individual energies from ensemble energy
!------------------------------------------------------------------------
call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
nBas,nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
eps(:),Pw(:,:),rhow(:),drhow(:,:),J(:,:),P(:,:,:), &
rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
nBas,nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc,eps(:),Pw(:,:),rhow(:),drhow(:,:), &
J(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
end subroutine GOK_RKS

9
src/eDFT/LIM_RKS.f90
View File

@ -1,5 +1,5 @@
subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,c)
subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,c)
! Perform restricted Kohn-Sham calculation for ensembles
@ -10,6 +10,7 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
integer,intent(in) :: x_rung,c_rung
character(len=12),intent(in) :: x_DFA,c_DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -65,7 +66,7 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
write(*,'(A40)') '*************************************************'
write(*,*)
call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwZW,EwGICZW,c)
!------------------------------------------------------------------------
@ -82,7 +83,7 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
write(*,'(A40)') '*************************************************'
write(*,*)
call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwEW,EwGICEW,c)
!------------------------------------------------------------------------

6
src/eDFT/RMFL20_lda_correlation_energy.f90
View File

@ -1,4 +1,4 @@
subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
subroutine RMFL20_lda_correlation_energy(LDA_centered,nEns,wEns,nGrid,weight,rho,Ec)
! Compute the restricted version of the Marut-Fromager-Loos weight-dependent correlation functional
! The RMFL20 is a two-state, single-weight correlation functional for spin-unpolarized systems
@ -8,6 +8,7 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
! Input variables
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -16,7 +17,6 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
! Local variables
logical :: LDA_centered = .true.
integer :: iEns
double precision :: EcLDA
double precision,allocatable :: aMFL(:,:)
@ -55,7 +55,7 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
EceLDA(2) = EcLDA + wEns(2)*(EceLDA(2) - EceLDA(1))
EceLDA(1) = EcLDA
end if
end if
! Weight-denpendent functional for ensembles

5
src/eDFT/RMFL20_lda_correlation_individual_energy.f90
View File

@ -1,4 +1,4 @@
subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ec)
subroutine RMFL20_lda_correlation_individual_energy(LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec)
! Compute eLDA correlation energy
@ -7,6 +7,7 @@ subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,
! Input variables
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -16,7 +17,6 @@ subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,
! Local variables
logical :: LDA_centered = .true.
integer :: iEns
double precision :: EcLDA
double precision,allocatable :: aMFL(:,:)
@ -48,7 +48,6 @@ subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,
! LDA-centered functional
if(LDA_centered) then
call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),EcLDA)

4
src/eDFT/RMFL20_lda_correlation_potential.f90
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@ -1,4 +1,4 @@
subroutine RMFL20_lda_correlation_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
subroutine RMFL20_lda_correlation_potential(LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
! Compute Marut-Fromager-Loos weight-dependent LDA correlation potential
@ -7,6 +7,7 @@ subroutine RMFL20_lda_correlation_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,F
! Input variables
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -17,7 +18,6 @@ subroutine RMFL20_lda_correlation_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,F
! Local variables
logical :: LDA_centered = .true.
integer :: iEns
double precision,allocatable :: aMFL(:,:)
double precision,allocatable :: FcLDA(:,:)

4
src/eDFT/RMFL20_lda_exchange_energy.f90
View File

@ -1,4 +1,4 @@
subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
subroutine RMFL20_lda_exchange_energy(LDA_centered,nEns,wEns,nGrid,weight,rho,Ex)
! Compute the restricted version of the Marut-Fromager-Loos weight-dependent exchange functional
! The RMFL20 is a two-state, single-weight exchange functional
@ -8,6 +8,7 @@ subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
! Input variables
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -16,7 +17,6 @@ subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
! Local variables
logical :: LDA_centered = .true.
integer :: iG
double precision :: Cxw
double precision :: r

6
src/eDFT/RMFL20_lda_exchange_individual_energy.f90
View File

@ -1,4 +1,4 @@
subroutine RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex)
subroutine RMFL20_lda_exchange_individual_energy(LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ex)
! Compute the restricted version of the Marut-Fromager-Loos 2020 weight-dependent exchange functional
@ -7,6 +7,7 @@ subroutine RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho
! Input variables
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -16,7 +17,6 @@ subroutine RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho
! Local variables
logical :: LDA_centered = .true.
integer :: iG
double precision :: Cxw
double precision :: r,rI
@ -43,9 +43,11 @@ subroutine RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho
rI = max(0d0,rho(iG))
if(r > threshold .and. rI > threshold) then
e = Cxw*r**(1d0/3d0)
dedr = 1d0/3d0*Cxw*r**(-2d0/3d0)
Ex = Ex + weight(iG)*(e*rI + dedr*r*rI - dedr*r*r)
endif
enddo

4
src/eDFT/RMFL20_lda_exchange_potential.f90
View File

@ -1,4 +1,4 @@
subroutine RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
subroutine RMFL20_lda_exchange_potential(LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
! Compute the restricted version of the weight-dependent MFL20 exchange potential
@ -7,6 +7,7 @@ subroutine RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
! Input variables
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -17,7 +18,6 @@ subroutine RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
! Local variables
logical :: LDA_centered = .true.
integer :: mu,nu,iG
double precision :: Cxw
double precision :: r,vAO

3
src/eDFT/RS51_lda_exchange_individual_energy.f90
View File

@ -30,10 +30,11 @@ subroutine RS51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
r = max(0d0,rhow(iG))
rI = max(0d0,rho(iG))
if(r > threshold .and. rI > threshold) then
if(r > threshold .or. rI > threshold) then
e = CxLDA*r**(1d0/3d0)
dedr = 1d0/3d0*CxLDA*r**(-2d0/3d0)
Ex = Ex + weight(iG)*(e*rI + dedr*r*rI - dedr*r*r)
endif

12
src/eDFT/RVWN5_lda_correlation_individual_energy.f90
View File

@ -19,7 +19,7 @@ subroutine RVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
double precision :: r,rI,rs,x
double precision :: a_p,x0_p,xx0_p,b_p,c_p,x_p,q_p
double precision :: dxdrs,dxdx_p,decdx_p
double precision :: drsdra,decdra_p
double precision :: drsdr,decdr_p
double precision :: ec_p
! Output variables
@ -42,8 +42,6 @@ subroutine RVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
r = max(0d0,rhow(iG))
rI = max(0d0,rho(iG))
! spin-up contribution
if(r > threshold .and. rI > threshold) then
rs = (4d0*pi*r/3d0)**(-1d0/3d0)
@ -56,17 +54,17 @@ subroutine RVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
ec_p = a_p*( log(x**2/x_p) + 2d0*b_p/q_p*atan(q_p/(2d0*x + b_p)) &
- b_p*x0_p/xx0_p*( log((x - x0_p)**2/x_p) + 2d0*(b_p + 2d0*x0_p)/q_p*atan(q_p/(2d0*x + b_p)) ) )
drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
dxdrs = 0.5d0/sqrt(rs)
drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
dxdrs = 0.5d0/sqrt(rs)
dxdx_p = 2d0*x + b_p
decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p &
- b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) )
decdra_p = drsdra*dxdrs*decdx_p
decdr_p = drsdr*dxdrs*decdx_p
Ec = Ec + weight(iG)*(ec_p*rI + decdra_p*r*rI - decdra_p*r*r)
Ec = Ec + weight(iG)*(ec_p*rI + decdr_p*r*rI - decdr_p*r*r)
end if

10
src/eDFT/RVWN5_lda_correlation_potential.f90
View File

@ -20,7 +20,7 @@ subroutine RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
double precision :: r,rs,x
double precision :: a_p,x0_p,xx0_p,b_p,c_p,x_p,q_p
double precision :: dxdrs,dxdx_p,decdx_p
double precision :: drsdra,decdra_p
double precision :: drsdr,decdr_p
double precision :: ec_p
@ -57,17 +57,17 @@ subroutine RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
ec_p = a_p*( log(x**2/x_p) + 2d0*b_p/q_p*atan(q_p/(2d0*x + b_p)) &
- b_p*x0_p/xx0_p*( log((x - x0_p)**2/x_p) + 2d0*(b_p + 2d0*x0_p)/q_p*atan(q_p/(2d0*x + b_p)) ) )
drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
dxdrs = 0.5d0/sqrt(rs)
drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
dxdrs = 0.5d0/sqrt(rs)
dxdx_p = 2d0*x + b_p
decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p &
- b_p*x0_p/xx0_p*( 2/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) )
decdra_p = drsdra*dxdrs*decdx_p
decdr_p = drsdr*dxdrs*decdx_p
Fc(mu,nu) = Fc(mu,nu) + weight(iG)*AO(mu,iG)*AO(nu,iG)*(ec_p + decdra_p*r)
Fc(mu,nu) = Fc(mu,nu) + weight(iG)*AO(mu,iG)*AO(nu,iG)*(ec_p + decdr_p*r)
end if

15
src/eDFT/eDFT.f90
View File

@ -32,6 +32,7 @@ program eDFT
character(len=7) :: method
integer :: x_rung,c_rung
character(len=12) :: x_DFA ,c_DFA
logical :: LDA_centered = .true.
integer :: SGn
double precision :: radial_precision
@ -152,6 +153,8 @@ program eDFT
allocate(AO(nBas,nGrid),dAO(ncart,nBas,nGrid))
call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
LDA_centered = .true.
!------------------------------------------------------------------------
! Compute GOK-RKS energy
!------------------------------------------------------------------------
@ -159,9 +162,9 @@ program eDFT
if(method == 'GOK-RKS') then
call cpu_time(start_KS)
call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc, &
Ew,EwGIC,c(:,:))
call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,EwGIC,c(:,:))
call cpu_time(end_KS)
t_KS = end_KS - start_KS
@ -177,9 +180,9 @@ program eDFT
if(method == 'LIM-RKS') then
call cpu_time(start_KS)
call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc, &
c(:,:))
call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,c(:,:))
call cpu_time(end_KS)
t_KS = end_KS - start_KS

5
src/eDFT/exchange_energy.f90
View File

@ -1,4 +1,4 @@
subroutine exchange_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
! Compute the exchange energy
@ -9,6 +9,7 @@ subroutine exchange_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas,P,FxHF,rho,drho,
integer,intent(in) :: rung
character(len=12),intent(in) :: DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -40,7 +41,7 @@ subroutine exchange_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas,P,FxHF,rho,drho,
case(1)
call lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,ExLDA)
call lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,ExLDA)
Ex = ExLDA

10
src/eDFT/exchange_individual_energy.f90
View File

@ -1,5 +1,5 @@
subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
ERI,P,rhow,drhow,rho,drho,Ex)
subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas, &
ERI,Pw,P,rhow,drhow,rho,drho,Ex)
! Compute the exchange individual energy
@ -10,12 +10,14 @@ subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
integer,intent(in) :: rung
character(len=12),intent(in) :: DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Pw(nBas,nBas)
double precision,intent(in) :: P(nBas,nBas)
double precision,intent(in) :: rhow(nGrid)
double precision,intent(in) :: drhow(ncart,nGrid)
@ -43,7 +45,7 @@ subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
case(1)
call lda_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,ExLDA)
call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,ExLDA)
Ex = ExLDA
@ -65,7 +67,7 @@ subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
case(666)
call fock_exchange_individual_energy(nBas,P,ERI,ExHF)
call fock_exchange_individual_energy(nBas,Pw,P,ERI,ExHF)
Ex = ExHF

5
src/eDFT/exchange_potential.f90
View File

@ -1,4 +1,4 @@
subroutine exchange_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,P,ERI,AO,dAO,rho,drho,Fx,FxHF)
subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,P,ERI,AO,dAO,rho,drho,Fx,FxHF)
! Compute the exchange potential
@ -9,6 +9,7 @@ subroutine exchange_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,P,ERI,AO,dAO,
integer,intent(in) :: rung
character(len=12),intent(in) :: DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -44,7 +45,7 @@ subroutine exchange_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,P,ERI,AO,dAO,
case(1)
call lda_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
! GGA functionals

3
src/eDFT/fock_exchange_individual_energy.f90
View File

@ -1,4 +1,4 @@
subroutine fock_exchange_individual_energy(nBas,P,ERI,Ex)
subroutine fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
! Compute the Fock exchange potential
@ -7,6 +7,7 @@ subroutine fock_exchange_individual_energy(nBas,P,ERI,Ex)
! Input variables
integer,intent(in) :: nBas
double precision,intent(in) :: Pw(nBas,nBas)
double precision,intent(in) :: P(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)

65
src/eDFT/hartree_individual_energy.f90 Normal file
View File

@ -0,0 +1,65 @@
subroutine hartree_individual_energy(rung,nBas,ERI,J,Pw,P,EJ)
! Compute the exchange individual energy
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: rung
integer,intent(in) :: nBas
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: J(nBas,nBas)
double precision,intent(in) :: Pw(nBas,nBas)
double precision,intent(in) :: P(nBas,nBas)
! Local variables
double precision,external :: trace_matrix
! Output variables
double precision,intent(out) :: EJ
select case (rung)
! Hartree calculation
case(0)
call hartree_coulomb(nBas,P(:,:),ERI(:,:,:,:),J(:,:))
EJ = 0.5d0*trace_matrix(nBas,matmul(P(:,:),J(:,:)))
! LDA functionals
case(1)
call hartree_coulomb(nBas,Pw(:,:),ERI(:,:,:,:),J(:,:))
EJ = trace_matrix(nBas,matmul(P(:,:),J(:,:))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),J(:,:)))
! GGA functionals
case(2)
call print_warning('!!! Hartee individual energies NYI for GGAs !!!')
stop
! Hybrid functionals
case(4)
call print_warning('!!! Hartree individual energies NYI for Hybrids !!!')
stop
! Hartree-Fock calculation
case(666)
call hartree_coulomb(nBas,P(:,:),ERI(:,:,:,:),J(:,:))
EJ = 0.5d0*trace_matrix(nBas,matmul(P(:,:),J(:,:)))
end select
end subroutine hartree_individual_energy

5
src/eDFT/lda_exchange_energy.f90
View File

@ -1,4 +1,4 @@
subroutine lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,Ex)
subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,Ex)
! Select LDA exchange functional
@ -8,6 +8,7 @@ subroutine lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,Ex)
! Input variables
character(len=12),intent(in) :: DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -38,7 +39,7 @@ subroutine lda_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,Ex)
case ('RMFL20')
call RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
call RMFL20_lda_exchange_energy(LDA_centered,nEns,wEns,nGrid,weight,rho,Ex)
case default

5
src/eDFT/lda_exchange_individual_energy.f90
View File

@ -1,4 +1,4 @@
subroutine lda_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ex)
subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ex)
! Compute LDA exchange energy for individual states
@ -7,6 +7,7 @@ subroutine lda_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ex
! Input variables
logical,intent(in) :: LDA_centered
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
@ -29,7 +30,7 @@ subroutine lda_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ex
case ('RMFL20')
call RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
call RMFL20_lda_exchange_individual_energy(LDA_centered,nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
case default

5
src/eDFT/lda_exchange_potential.f90
View File

@ -1,4 +1,4 @@
subroutine lda_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
! Select LDA correlation potential
@ -8,6 +8,7 @@ subroutine lda_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
! Input variables
logical,intent(in) :: LDA_centered
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
@ -41,7 +42,7 @@ subroutine lda_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
case ('RMFL20')
call RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
call RMFL20_lda_exchange_potential(LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
case default

5
src/eDFT/restricted_correlation_energy.f90
View File

@ -1,4 +1,4 @@
subroutine restricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
subroutine restricted_correlation_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,drho,Ec)
! Compute the correlation energy
@ -9,6 +9,7 @@ subroutine restricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drh
integer,intent(in) :: rung
character(len=12),intent(in) :: DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -38,7 +39,7 @@ subroutine restricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drh
case(1)
call restricted_lda_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
call restricted_lda_correlation_energy(DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
! GGA functionals

5
src/eDFT/restricted_correlation_individual_energy.f90
View File

@ -1,4 +1,4 @@
subroutine restricted_correlation_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
subroutine restricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
! Compute the correlation energy of individual states
@ -9,6 +9,7 @@ subroutine restricted_correlation_individual_energy(rung,DFA,nEns,wEns,nGrid,wei
integer,intent(in) :: rung
character(len=12),intent(in) :: DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -40,7 +41,7 @@ subroutine restricted_correlation_individual_energy(rung,DFA,nEns,wEns,nGrid,wei
case(1)
call restricted_lda_correlation_individual_energy(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),rho(:),Ec)
call restricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),rhow(:),rho(:),Ec)
! GGA functionals

5
src/eDFT/restricted_correlation_potential.f90
View File

@ -1,4 +1,4 @@
subroutine restricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
subroutine restricted_correlation_potential(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
! Compute the correlation potential
@ -9,6 +9,7 @@ subroutine restricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas
integer,intent(in) :: rung
character(len=12),intent(in) :: DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -41,7 +42,7 @@ subroutine restricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas
case(1)
call restricted_lda_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
call restricted_lda_correlation_potential(DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
! GGA functionals

21
src/eDFT/restricted_individual_energy.f90
View File

@ -1,4 +1,4 @@
subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas, &
subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas, &
nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,P,rho,drho,Ew,EwGIC,E,Om)
! Compute individual energies as well as excitation energies
@ -10,6 +10,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
integer,intent(in) :: x_rung,c_rung
character(len=12),intent(in) :: x_DFA,c_DFA
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
@ -75,12 +76,11 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
end do
!------------------------------------------------------------------------
! Hartree energy
! Individua Hartree energy
!------------------------------------------------------------------------
do iEns=1,nEns
call hartree_coulomb(nBas,P(:,:,iEns),ERI(:,:,:,:),J(:,:))
EJ(iEns) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,iEns),J(:,:)))
call hartree_individual_energy(x_rung,nBas,ERI,J(:,:),Pw(:,:),P(:,:,iEns),EJ(iEns))
end do
!------------------------------------------------------------------------
@ -88,10 +88,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
!------------------------------------------------------------------------
do iEns=1,nEns
call exchange_individual_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,ERI(:,:,:,:), &
P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,ERI(:,:,:,:), &
Pw(:,:),P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
end do
!------------------------------------------------------------------------
@ -99,15 +97,10 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
!------------------------------------------------------------------------
do iEns=1,nEns
call restricted_correlation_individual_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
call restricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
rho(:,iEns),drho(:,:,iEns),Ec(iEns))
end do
!------------------------------------------------------------------------
! Compute auxiliary energies
!------------------------------------------------------------------------

5
src/eDFT/restricted_lda_correlation_energy.f90
View File

@ -1,4 +1,4 @@
subroutine restricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
subroutine restricted_lda_correlation_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,Ec)
! Select LDA correlation functional
@ -7,6 +7,7 @@ subroutine restricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
! Input variables
logical,intent(in) :: LDA_centered
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
@ -34,7 +35,7 @@ subroutine restricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
case ('RMFL20')
call RMFL20_lda_correlation_energy(nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
call RMFL20_lda_correlation_energy(LDA_centered,nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
case default

5
src/eDFT/restricted_lda_correlation_individual_energy.f90
View File

@ -1,4 +1,4 @@
subroutine restricted_lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho,Ec)
subroutine restricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec)
! Compute LDA correlation energy for individual states
@ -7,6 +7,7 @@ subroutine restricted_lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weig
! Input variables
logical,intent(in) :: LDA_centered
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
@ -33,7 +34,7 @@ subroutine restricted_lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weig
case ('RMFL20')
call RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ec)
call RMFL20_lda_correlation_individual_energy(LDA_centered,nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ec)
case default

5
src/eDFT/restricted_lda_correlation_potential.f90
View File

@ -1,4 +1,4 @@
subroutine restricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
subroutine restricted_lda_correlation_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
! Select LDA correlation potential
@ -7,6 +7,7 @@ subroutine restricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,
! Input variables
logical,intent(in) :: LDA_centered
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
@ -36,7 +37,7 @@ subroutine restricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,
case ('RMFL20')
call RMFL20_lda_correlation_potential(nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
call RMFL20_lda_correlation_potential(LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
case default