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resolving pull issue

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Clotilde Marut 2021-11-24 13:05:14 +01:00
commit de622d7e0e
23 changed files with 206 additions and 293 deletions
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1
include/parameters.h
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@ -2,6 +2,7 @@
integer,parameter :: nspin = 2 integer,parameter :: nspin = 2
integer,parameter :: nsp = 3 integer,parameter :: nsp = 3
integer,parameter :: maxEns = 4 integer,parameter :: maxEns = 4
integer,parameter :: maxCC = 5
integer,parameter :: maxShell = 512 integer,parameter :: maxShell = 512
integer,parameter :: maxL = 7 integer,parameter :: maxL = 7
integer,parameter :: n1eInt = 3 integer,parameter :: n1eInt = 3

38
input/dft
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@ -5,37 +5,37 @@
# 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 1 VWN5
# quadrature grid SG-n # quadrature grid SG-n
1 0
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 2
# 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 0 0 0 0 0 0 0 0 0 0 0 0 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.95 0.0 0.0 0.95 0.00 0.00
# Ncentered ? # N-centered?
F F
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional
-0.766201 -0.155585 0.00130104 0.0 3
0.00 0.00 0.00 0.00 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
1 2

8
input/options
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@ -3,16 +3,16 @@
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000000001 T 5 64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T T T F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.00367493 3 256 0.00001 T 5 T 0.00367493 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.00367493 F F F F F 256 0.00001 T 5 T 0.00 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
T T F F T F
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T F T F T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 2.000000 H 0. 0. 3.2

3
src/MBPT/G0T0.f90
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@ -198,6 +198,9 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
if(BSE) then if(BSE) then
! eG0T0(1) = -0.5507952119d0
! eG0T0(2) = +1.540259769d0
call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, & Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, &
ERI_MO,dipole_int,eHF,eG0T0,EcBSE) ERI_MO,dipole_int,eHF,eG0T0,EcBSE)

14
src/MBPT/dynamic_Tmatrix_A.f90
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@ -62,10 +62,10 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
end do end do
do kl=1,nOO do kl=1,nOO
chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2)
end do end do
A_dyn(ia,jb) = A_dyn(ia,jb) - 1d0*lambda*chi A_dyn(ia,jb) = A_dyn(ia,jb) + 1d0*lambda*chi
chi = 0d0 chi = 0d0
@ -75,11 +75,11 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
end do end do
do kl=1,nOO do kl=1,nOO
eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b)) eps = + OmBSE - Omega2(kl) - (eGT(a) + eGT(b))
chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
end do end do
A_dyn(ia,jb) = A_dyn(ia,jb) + 1d0*lambda*chi A_dyn(ia,jb) = A_dyn(ia,jb) - 1d0*lambda*chi
chi = 0d0 chi = 0d0
@ -89,11 +89,11 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
end do end do
do kl=1,nOO do kl=1,nOO
eps = + OmBSE - Omega2(kl) - (eGT(a) + eGT(b)) eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b))
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 1d0*lambda*chi ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 1d0*lambda*chi
end do end do
end do end do

4
src/MBPT/static_Tmatrix_TA.f90
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@ -49,11 +49,11 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
enddo enddo
do kl=1,nOO do kl=1,nOO
! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) ! chi = chi + lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2)
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2) chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2)
enddo enddo
TA(ia,jb) = TA(ia,jb) + 1d0*lambda*chi TA(ia,jb) = TA(ia,jb) - 1d0*lambda*chi
enddo enddo
enddo enddo

2
src/MBPT/static_Tmatrix_TB.f90
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@ -53,7 +53,7 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2 chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
enddo enddo
TB(ia,jb) = TB(ia,jb) + 1d0*lambda*chi TB(ia,jb) = TB(ia,jb) - 1d0*lambda*chi
enddo enddo
enddo enddo

71
src/RPA/ACFDT_Tmatrix.f90
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@ -64,11 +64,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
! Useful quantities ! Useful quantities
! nOOs = nO*nO nOOs = nO*nO
! nVVs = nV*nV nVVs = nV*nV
nOOs = nO*(nO+1)/2
nVVs = nV*(nV+1)/2
nOOt = nO*(nO-1)/2 nOOt = nO*(nO-1)/2
nVVt = nV*(nV-1)/2 nVVt = nV*(nV-1)/2
@ -121,31 +118,31 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
TA(:,:) = 0d0 TA(:,:) = 0d0
TB(:,:) = 0d0 TB(:,:) = 0d0
! if(doXBS) then if(doXBS) then
! isp_T = 1 isp_T = 1
! iblock = 3 iblock = 3
! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, &
! Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T)) Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T))
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
! call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
! if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
! isp_T = 2 isp_T = 2
! iblock = 4 iblock = 4
! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, &
! Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T))
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
! call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
! if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
! end if end if
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, & call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
@ -191,31 +188,31 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
TA(:,:) = 0d0 TA(:,:) = 0d0
TB(:,:) = 0d0 TB(:,:) = 0d0
! if(doXBS) then if(doXBS) then
! isp_T = 1 isp_T = 1
! iblock = 3 iblock = 3
! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, &
! Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T)) Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T))
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
! call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
! if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
! isp_T = 2 isp_T = 2
! iblock = 4 iblock = 4
! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, &
! Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T)) Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T))
! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
! call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) call static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
! if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) if(.not.TDA) call static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
! end if end if
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, & call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))

25
src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,Cx_choice,doNcentered,kappa,ExDD) subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,kappa,ExDD)
! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative ! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
@ -9,8 +9,8 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGr
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid) double precision,intent(in) :: rhow(nGrid)
@ -44,22 +44,22 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGr
allocate(dExdw(nEns)) allocate(dExdw(nEns))
! Parameters for N -> N-1 ! Parameters for first state
a1 = aCC_w1(1) a1 = aCC(1,1)
b1 = aCC_w1(2) b1 = aCC(2,1)
c1 = aCC_w1(3) c1 = aCC(3,1)
! Parameters for second state
! Parameters for N -> N+1 a2 = aCC(1,2)
b2 = aCC(2,2)
a2 = aCC_w2(1) c2 = aCC(3,2)
b2 = aCC_w2(2)
c2 = aCC_w2(3)
w1 = wEns(2) w1 = wEns(2)
w2 = wEns(3) w2 = wEns(3)
! Defining enhancements factor for weight-dependent functionals
if (doNcentered) then if (doNcentered) then
@ -88,7 +88,6 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGr
else else
select case (Cx_choice) select case (Cx_choice)
case(1) case(1)

54
src/eDFT/UCC_lda_exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_choice,doNcentered,Ex) subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
! Compute the unrestricted version of the curvature-corrected exchange functional ! Compute the unrestricted version of the curvature-corrected exchange functional
@ -9,8 +9,8 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_c
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: rho(nGrid)
@ -30,44 +30,19 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_c
double precision :: Ex double precision :: Ex
! Single excitation parameter ! Parameters for first state
! a1 = 0.0d0 a1 = aCC(1,1)
! b1 = 0.0d0 b1 = aCC(2,1)
! c1 = 0.0d0 c1 = aCC(3,1)
! Parameters for H2 at equilibrium ! Parameters for second state
! a2 = +0.5751782560799208d0 a2 = aCC(1,2)
! b2 = -0.021108186591137282d0 b2 = aCC(2,2)
! c2 = -0.36718902716347124d0 c2 = aCC(3,2)
! Parameters for stretch H2 ! Defining enhancements factor for weight-dependent functionals
! a2 = + 0.01922622507087411d0
! b2 = - 0.01799647558018601d0
! c2 = - 0.022945430666782573d0
! Parameters for He
! a2 = 1.9125735895875828d0
! b2 = 2.715266992840757d0
! c2 = 2.1634223380633086d0
! Parameters for He N -> N-1
a1 = aCC_w1(1)
b1 = aCC_w1(2)
c1 = aCC_w1(3)
! Parameters for He N -> N+1
a2 = aCC_w2(1)
b2 = aCC_w2(2)
c2 = aCC_w2(3)
! Fx1 for states N and N-1
! Fx2 for states N and N+1
if(doNcentered) then if(doNcentered) then
@ -79,7 +54,6 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_c
else else
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)
@ -112,9 +86,7 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_c
r = max(0d0,rho(iG)) r = max(0d0,rho(iG))
if(r > threshold) then if(r > threshold) Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
endif
enddo enddo

25
src/eDFT/UCC_lda_exchange_individual_energy.f90
View File

@ -1,4 +1,4 @@
subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Cx_choice,doNcentered,kappa,Ex) subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,kappa,Ex)
! Compute the unrestricted version of the curvature-corrected exchange functional ! Compute the unrestricted version of the curvature-corrected exchange functional
@ -9,8 +9,8 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid) double precision,intent(in) :: rhow(nGrid)
@ -39,17 +39,19 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
double precision,external :: electron_number double precision,external :: electron_number
! Parameters for N -> N-1 ! Parameters for first state
a1 = aCC_w1(1) a1 = aCC(1,1)
b1 = aCC_w1(2) b1 = aCC(2,1)
c1 = aCC_w1(3) c1 = aCC(3,1)
! Parameters for N -> N+1 ! Parameters for second state
a2 = aCC_w2(1) a2 = aCC(1,2)
b2 = aCC_w2(2) b2 = aCC(2,2)
c2 = aCC_w2(3) c2 = aCC(3,2)
! Defining enhancements factor for weight-dependent functionals
if(doNcentered) then if(doNcentered) then
@ -61,7 +63,6 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
else else
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)

49
src/eDFT/UCC_lda_exchange_potential.f90
View File

@ -1,4 +1,4 @@
subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered) subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered)
! Compute the unrestricted version of the curvature-corrected exchange potential ! Compute the unrestricted version of the curvature-corrected exchange potential
@ -9,8 +9,8 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -32,44 +32,19 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,
double precision,intent(out) :: Fx(nBas,nBas) double precision,intent(out) :: Fx(nBas,nBas)
! Single excitation parameter ! Parameters for first state
! a1 = 0.0d0 a1 = aCC(1,1)
! b1 = 0.0d0 b1 = aCC(2,1)
! c1 = 0.0d0 c1 = aCC(3,1)
! Parameters for H2 at equilibrium ! Parameters for second state
! a2 = +0.5751782560799208d0 a2 = aCC(1,2)
! b2 = -0.021108186591137282d0 b2 = aCC(2,2)
! c2 = -0.36718902716347124d0 c2 = aCC(3,2)
! Parameters for stretch H2 ! Defining enhancements factor for weight-dependent functionals
! a2 = + 0.01922622507087411d0
! b2 = - 0.01799647558018601d0
! c2 = - 0.022945430666782573d0
! Parameters for He
! a2 = 1.9125735895875828d0
! b2 = 2.715266992840757d0
! c2 = 2.1634223380633086d0
! Parameters for He N -> N-1
a1 = aCC_w1(1)
b1 = aCC_w1(2)
c1 = aCC_w1(3)
! Parameters for He N -> N+1
a2 = aCC_w2(1)
b2 = aCC_w2(2)
c2 = aCC_w2(3)
! Fx1 for states N and N-1
! Fx2 for states N and N+1
if(doNcentered) then if(doNcentered) then

31
src/eDFT/UVWN5_lda_correlation_individual_energy.f90
View File

@ -23,7 +23,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
double precision :: a_f,x0_f,xx0_f,b_f,c_f,x_f,q_f double precision :: a_f,x0_f,xx0_f,b_f,c_f,x_f,q_f
double precision :: a_a,x0_a,xx0_a,b_a,c_a,x_a,q_a double precision :: a_a,x0_a,xx0_a,b_a,c_a,x_a,q_a
double precision :: dfzdz,dxdrs,dxdx_p,dxdx_f,dxdx_a,decdx_p,decdx_f,decdx_a double precision :: dfzdz,dxdrs,dxdx_p,dxdx_f,dxdx_a,decdx_p,decdx_f,decdx_a
double precision :: dzdr ,dfzdr ,drsdr ,decdr_p ,decdr_f ,decdr_a, decdr double precision :: dzdra,dzdrb,dfzdra,dfzdrb,drsdr,decdr_p,decdr_f,decdr_a,decdra,decdrb,decdr
double precision :: ec_z,ec_p,ec_f,ec_a double precision :: ec_z,ec_p,ec_f,ec_a
double precision :: fz,d2fz double precision :: fz,d2fz
@ -139,11 +139,15 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
ec_a = a_a*( log(x**2/x_a) + 2d0*b_a/q_a*atan(q_a/(2d0*x + b_a)) & ec_a = a_a*( log(x**2/x_a) + 2d0*b_a/q_a*atan(q_a/(2d0*x + b_a)) &
- b_a*x0_a/xx0_a*( log((x - x0_a)**2/x_a) + 2d0*(b_a + 2d0*x0_a)/q_a*atan(q_a/(2d0*x + b_a)) ) ) - b_a*x0_a/xx0_a*( log((x - x0_a)**2/x_a) + 2d0*(b_a + 2d0*x0_a)/q_a*atan(q_a/(2d0*x + b_a)) ) )
ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4 ec_z = ec_p + ec_a*fz/d2fz*(1d0 - z**4) + (ec_f - ec_p)*fz*z**4
dzdr = (1d0 - z)/r
dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0)) dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0))
dfzdr = dzdr*dfzdz
dzdra = + (1d0 - z)/r
dfzdra = dzdra*dfzdz
dzdrb = - (1d0 + z)/r
dfzdrb = dzdrb*dfzdz
drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0) drsdr = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
dxdrs = 0.5d0/sqrt(rs) dxdrs = 0.5d0/sqrt(rs)
@ -153,24 +157,29 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
dxdx_a = 2d0*x + b_a dxdx_a = 2d0*x + b_a
decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_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 ) ) - b_p*x0_p/xx0_p*( 2d0/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) )
decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f & decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f &
- b_f*x0_f/xx0_f*( 2/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) ) - b_f*x0_f/xx0_f*( 2d0/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) )
decdx_a = a_a*( 2d0/x - 4d0*b_a/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a & decdx_a = a_a*( 2d0/x - 4d0*b_a/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a &
- b_a*x0_a/xx0_a*( 2/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) ) - b_a*x0_a/xx0_a*( 2d0/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) )
decdr_p = drsdr*dxdrs*decdx_p decdr_p = drsdr*dxdrs*decdx_p
decdr_f = drsdr*dxdrs*decdx_f decdr_f = drsdr*dxdrs*decdx_f
decdr_a = drsdr*dxdrs*decdx_a decdr_a = drsdr*dxdrs*decdx_a
decdr = decdr_p + decdr_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdr/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdr*z**3 & decdra = decdr_p + decdr_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdra/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdra*z**3 &
+ (decdr_f - decdr_p)*fz*z**4 + (ec_f - ec_p)*dfzdr*z**4 + 4d0*(ec_f - ec_p)*fz*dzdr*z**3 + (decdr_f - decdr_p)*fz*z**4 + (ec_f - ec_p)*dfzdra*z**4 + 4d0*(ec_f - ec_p)*fz*dzdra*z**3
decdr = ec_z + decdr*r decdrb = decdr_p + decdr_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdrb/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdrb*z**3 &
+ (decdr_f - decdr_p)*fz*z**4 + (ec_f - ec_p)*dfzdrb*z**4 + 4d0*(ec_f - ec_p)*fz*dzdrb*z**3
Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r decdr = 0d0
if(ra > threshold) decdr = decdr + decdra
if(rb > threshold) decdr = decdr + decdrb
Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r
if(rI > threshold) then if(rI > threshold) then

17
src/eDFT/UVWN5_lda_correlation_potential.f90
View File

@ -34,7 +34,7 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
! Parameters of the functional ! Parameters of the functional
a_p = +0.0621814D0/2D0 a_p = +0.0621814D0/2d0
x0_p = -0.10498d0 x0_p = -0.10498d0
b_p = +3.72744d0 b_p = +3.72744d0
c_p = +12.9352d0 c_p = +12.9352d0
@ -97,7 +97,7 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4 ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4
dzdra = (1d0 - z)/r dzdra = + (1d0 - z)/r
dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0)) dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0))
dfzdra = dzdra*dfzdz dfzdra = dzdra*dfzdz
@ -109,13 +109,13 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
dxdx_a = 2d0*x + b_a dxdx_a = 2d0*x + b_a
decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_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 ) ) - b_p*x0_p/xx0_p*( 2d0/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) )
decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f & decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f &
- b_f*x0_f/xx0_f*( 2/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) ) - b_f*x0_f/xx0_f*( 2d0/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) )
decdx_a = a_a*( 2d0/x - 4d0*b_a/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a & decdx_a = a_a*( 2d0/x - 4d0*b_a/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a &
- b_a*x0_a/xx0_a*( 2/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) ) - b_a*x0_a/xx0_a*( 2d0/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) )
decdra_p = drsdra*dxdrs*decdx_p decdra_p = drsdra*dxdrs*decdx_p
decdra_f = drsdra*dxdrs*decdx_f decdra_f = drsdra*dxdrs*decdx_f
@ -167,13 +167,13 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
dxdx_a = 2d0*x + b_a dxdx_a = 2d0*x + b_a
decdx_p = a_p*( 2d0/x - 4d0*b_p/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_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 ) ) - b_p*x0_p/xx0_p*( 2d0/(x-x0_p) - 4d0*(b_p+2d0*x0_p)/( (b_p+2d0*x)**2 + q_p**2) - dxdx_p/x_p ) )
decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f & decdx_f = a_f*( 2d0/x - 4d0*b_f/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f &
- b_f*x0_f/xx0_f*( 2/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) ) - b_f*x0_f/xx0_f*( 2d0/(x-x0_f) - 4d0*(b_f+2d0*x0_f)/( (b_f+2d0*x)**2 + q_f**2) - dxdx_f/x_f ) )
decdx_a = a_a*( 2d0/x - 4d0*b_a/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a & decdx_a = a_a*( 2d0/x - 4d0*b_a/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a &
- b_a*x0_a/xx0_a*( 2/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) ) - b_a*x0_a/xx0_a*( 2d0/(x-x0_a) - 4d0*(b_a+2d0*x0_a)/( (b_a+2d0*x)**2 + q_a**2) - dxdx_a/x_a ) )
decdrb_p = drsdrb*dxdrs*decdx_p decdrb_p = drsdrb*dxdrs*decdx_p
decdrb_f = drsdrb*dxdrs*decdx_f decdrb_f = drsdrb*dxdrs*decdx_f
@ -181,6 +181,7 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
decdrb = decdrb_p + decdrb_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdrb/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdrb*z**3 & decdrb = decdrb_p + decdrb_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdrb/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdrb*z**3 &
+ (decdrb_f - decdrb_p)*fz*z**4 + (ec_f - ec_p)*dfzdrb*z**4 + 4d0*(ec_f - ec_p)*fz*dzdrb*z**3 + (decdrb_f - decdrb_p)*fz*z**4 + (ec_f - ec_p)*dfzdrb*z**4 + 4d0*(ec_f - ec_p)*fz*dzdrb*z**3
Fc(mu,nu,2) = Fc(mu,nu,2) + weight(iG)*AO(mu,iG)*AO(nu,iG)*(ec_z + decdrb*r) Fc(mu,nu,2) = Fc(mu,nu,2) + weight(iG)*AO(mu,iG)*AO(nu,iG)*(ec_z + decdrb*r)
end if end if

20
src/eDFT/eDFT.f90
View File

@ -62,8 +62,9 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
integer :: nGrid integer :: nGrid
double precision,allocatable :: root(:,:) double precision,allocatable :: root(:,:)
double precision,allocatable :: weight(:) double precision,allocatable :: weight(:)
double precision :: aCC_w1(3)
double precision :: aCC_w2(3) integer :: nCC
double precision,allocatable :: aCC(:,:)
double precision,allocatable :: AO(:,:) double precision,allocatable :: AO(:,:)
double precision,allocatable :: dAO(:,:,:) double precision,allocatable :: dAO(:,:,:)
@ -99,21 +100,14 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
write(*,*) '******************************************' write(*,*) '******************************************'
write(*,*) write(*,*)
! Libxc version
! call xc_f90_version(vmajor, vminor, vmicro)
! write(*,'("Libxc version: ",I1,".",I1,".",I1)') vmajor, vminor, vmicro
! call xcinfo()
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! DFT options ! DFT options
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Allocate ensemble weights and MO coefficients ! Allocate ensemble weights and MO coefficients
allocate(wEns(maxEns),occnum(nBas,nspin,maxEns)) allocate(wEns(maxEns),aCC(maxCC,nEns-1),occnum(nBas,nspin,maxEns))
call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, & call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,nCC,aCC, &
doNcentered,occnum,Cx_choice) doNcentered,occnum,Cx_choice)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -245,7 +239,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
end do end do
call cpu_time(start_KS) call cpu_time(start_KS)
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc) nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
call cpu_time(end_KS) call cpu_time(end_KS)
@ -262,7 +256,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
if(method == 'eDFT-UKS') then if(method == 'eDFT-UKS') then
call cpu_time(start_KS) call cpu_time(start_KS)
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc) nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
call cpu_time(end_KS) call cpu_time(end_KS)

12
src/eDFT/eDFT_UKS.f90
View File

@ -1,4 +1,4 @@
subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eps,c,Pw,Vxc) nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eps,c,Pw,Vxc)
! Perform unrestricted Kohn-Sham calculation for ensembles ! Perform unrestricted Kohn-Sham calculation for ensembles
@ -12,8 +12,8 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
integer,intent(in) :: x_DFA,c_DFA integer,intent(in) :: x_DFA,c_DFA
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: maxSCF,max_diis,guess_type integer,intent(in) :: maxSCF,max_diis,guess_type
@ -259,7 +259,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Compute exchange potential ! Compute exchange potential
do ispin=1,nspin do ispin=1,nspin
call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, & call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nCC,aCC,nGrid,weight(:),nBas, &
Pw(:,:,ispin),ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin), & Pw(:,:,ispin),ERI(:,:,:,:),AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin), &
Fx(:,:,ispin),FxHF(:,:,ispin),Cx_choice,doNcentered) Fx(:,:,ispin),FxHF(:,:,ispin),Cx_choice,doNcentered)
end do end do
@ -338,7 +338,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Exchange energy ! Exchange energy
do ispin=1,nspin do ispin=1,nspin
call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, & call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin)& Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin)&
,Cx_choice,doNcentered) ,Cx_choice,doNcentered)
end do end do
@ -403,7 +403,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Compute individual energies from ensemble energy ! Compute individual energies from ensemble energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, & call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
AO,dAO,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum, & AO,dAO,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum, &
Cx_choice,doNcentered) Cx_choice,doNcentered)

35
src/eDFT/read_options_dft.f90
View File

@ -1,4 +1,4 @@
subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, & subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,nCC,aCC, &
doNcentered,occnum,Cx_choice) doNcentered,occnum,Cx_choice)
! Read DFT options ! Read DFT options
@ -8,16 +8,17 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
include 'parameters.h' include 'parameters.h'
! Input variables ! Input variables
integer,intent(in) :: nBas integer,intent(in) :: nBas
! Local variables ! Local variables
integer :: iBas integer :: iBas
integer :: iEns integer :: iEns
integer :: iParam integer :: iCC
character(len=1) :: answer character(len=1) :: answer
double precision,allocatable :: nEl(:) double precision,allocatable :: nEl(:)
character(len=12) :: x_func,c_func character(len=12) :: x_func
character(len=12) :: c_func
! Output variables ! Output variables
@ -28,8 +29,8 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
integer,intent(out) :: nEns integer,intent(out) :: nEns
logical,intent(out) :: doNcentered logical,intent(out) :: doNcentered
double precision,intent(out) :: wEns(maxEns) double precision,intent(out) :: wEns(maxEns)
double precision,intent(out) :: aCC_w1(3) integer,intent(out) :: nCC
double precision,intent(out) :: aCC_w2(3) double precision,intent(out) :: aCC(maxCC,maxEns-1)
double precision,intent(out) :: occnum(nBas,nspin,maxEns) double precision,intent(out) :: occnum(nBas,nspin,maxEns)
integer,intent(out) :: Cx_choice integer,intent(out) :: Cx_choice
@ -394,22 +395,24 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
! Read parameters for weight-dependent functional ! Read parameters for weight-dependent functional
read(1,*) read(1,*)
read(1,*) (aCC_w1(iParam),iParam=1,3) read(1,*) nCC
read(1,*) (aCC_w2(iParam),iParam=1,3) do iEns=2,nEns
read(1,*) (aCC(iCC,iEns-1),iCC=1,nCC)
end do
! Read choice of exchange coefficient ! Read choice of exchange coefficient
read(1,*) read(1,*)
read(1,*) Cx_choice read(1,*) Cx_choice
write(*,*)'----------------------------------------------------------' write(*,*)'----------------------------------------------------------'
write(*,*)' parameters for w1-dependent exchange functional coefficient ' write(*,*)' Parameters for weight-dependent exchange functional '
write(*,*)'----------------------------------------------------------' write(*,*)'----------------------------------------------------------'
call matout(3,1,aCC_w1) do iEns=2,nEns
write(*,*) write(*,'(A6,I2,A2)') 'State ',iEns,':'
do iCC=1,nCC
write(*,*)'----------------------------------------------------------' write(*,'(I2,F10.6)') iCC,aCC(iCC,iEns-1)
write(*,*)' parameters for w2-dependent exchange functional coefficient ' end do
write(*,*)'----------------------------------------------------------' end do
call matout(3,1,aCC_w2)
write(*,*) write(*,*)
! Close file with options ! Close file with options

10
src/eDFT/unrestricted_exchange_energy.f90
View File

@ -1,4 +1,4 @@
subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, & subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
rho,drho,Ex,Cx_choice,doNcentered) rho,drho,Ex,Cx_choice,doNcentered)
! Compute the exchange energy ! Compute the exchange energy
@ -13,8 +13,8 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
logical,intent(in) :: LDA_centered logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -43,7 +43,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
case(1) case(1)
call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,& call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
rho,Ex,Cx_choice,doNcentered) rho,Ex,Cx_choice,doNcentered)
! GGA functionals ! GGA functionals
@ -62,7 +62,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
case(4) case(4)
call unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, & call unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
rho,drho,Ex,Cx_choice) rho,drho,Ex,Cx_choice)
end select end select

10
src/eDFT/unrestricted_exchange_potential.f90
View File

@ -1,4 +1,4 @@
subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, & subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice,doNcentered) ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice,doNcentered)
! Compute the exchange potential ! Compute the exchange potential
@ -13,8 +13,8 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
logical,intent(in) :: LDA_centered logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -50,7 +50,7 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
case(1) case(1)
call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,& call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx,&
Cx_choice,doNcentered) Cx_choice,doNcentered)
! GGA functionals ! GGA functionals
@ -69,7 +69,7 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
case(4) case(4)
call unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, & call unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice) ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice)
end select end select

44
src/eDFT/unrestricted_individual_energy.f90
View File

@ -150,21 +150,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
end do end do
!------------------------------------------------------------------------
! Checking Hartree contributions for each individual states
!------------------------------------------------------------------------
! print*,'Hartree contributions for each individual states'
! print*,''
! print*,''
! print*,'EJ(aa,1)=',EJ(1,1),'EJ(ab,1)=',EJ(2,1),'EJ(bb,1)=',EJ(3,1)
! print*,''
! print*,'EJ(aa,2)=',EJ(1,2),'EJ(ab,2)=',EJ(2,2),'EJ(bb,2)=',EJ(3,2)
! print*,''
! print*,'EJ(aa,3)=',EJ(1,3),'EJ(ab,3)=',EJ(2,3),'EJ(bb,3)=',EJ(3,3)
! print*,''
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Individual exchange energy ! Individual exchange energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -175,37 +160,10 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), & Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), &
rho(:,ispin,iEns),drho(:,:,ispin,iEns),Cx_choice,doNcentered,kappa(iEns), & rho(:,ispin,iEns),drho(:,:,ispin,iEns),Cx_choice,doNcentered,kappa(iEns), &
Ex(ispin,iEns)) Ex(ispin,iEns))
end do end do
end do end do
!------------------------------------------------------------------------
! Checking exchange contributions for each individual states
!------------------------------------------------------------------------
! print*,''
! print*,''
! print*,'Exchange contributions for each individual states'
! print*,''
! print*,''
! print*,'Ex(aa,1) =' ,Ex(1,1),'Ex(bb,1) =' ,Ex(2,1)
! print*,''
! print*,'Ex(aa,2) =' ,Ex(1,2),'Ex(bb,2) =' ,Ex(2,2)
! print*,''
! print*,'Ex(aa,3) =' ,Ex(1,3),'Ex(bb,3) =' ,Ex(2,3)
!------------------------------------------------------------------------
! Checking number of alpha and beta electrons for each individual states
!------------------------------------------------------------------------
! print*,''
! print*,''
! print*,'Checking number of alpha and beta electrons for each individual states'
! print*,''
! print*,''
! print*,'nEl(a,1) = ',electron_number(nGrid,weight,rho(:,1,1)),'nEl(b,1) = ',electron_number(nGrid,weight,rho(:,2,1))
! print*,''
! print*,'nEl(a,2) = ',electron_number(nGrid,weight,rho(:,1,2)),'nEl(b,2) = ',electron_number(nGrid,weight,rho(:,2,2))
! print*,''
! print*,'nEl(a,3) = ',electron_number(nGrid,weight,rho(:,1,3)),'nEl(b,3) = ',electron_number(nGrid,weight,rho(:,2,3))
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Individual correlation energy ! Individual correlation energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------

8
src/eDFT/unrestricted_lda_exchange_energy.f90
View File

@ -1,4 +1,4 @@
subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice,doNcentered) subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Ex,Cx_choice,doNcentered)
! Select LDA exchange functional ! Select LDA exchange functional
@ -11,8 +11,8 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC
logical,intent(in) :: LDA_centered logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: rho(nGrid)
@ -33,7 +33,7 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC
case (2) case (2)
call UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Cx_choice,doNcentered,Ex) call UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
case default case default

8
src/eDFT/unrestricted_lda_exchange_potential.f90
View File

@ -1,4 +1,4 @@
subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx & subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx &
,Cx_choice,doNcentered) ,Cx_choice,doNcentered)
! Select LDA correlation potential ! Select LDA correlation potential
@ -13,8 +13,8 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1
integer,intent(in) :: DFA integer,intent(in) :: DFA
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -37,7 +37,7 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1
case (2) case (2)
call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered) call UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx,Cx_choice,doNcentered)
case default case default