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UPBE

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This commit is contained in:
Pierre-Francois Loos 2021-02-26 09:55:10 +01:00
parent a594e0fa7c
commit a7594c270a
5 changed files with 5 additions and 7 deletions
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BIN
GoDuck
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2
input/methods
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@ -13,7 +13,7 @@
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
F F F F F T
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

4
input/options
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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5 64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
T 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 0.0 3 256 0.00001 T 5 T 0.0 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
@ -13,6 +13,6 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T T T F F 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 0.0 0.0 H 0.0 0.0 0.0
H 0.0 0.0 1.05835 H 0.0 0.0 0.7408481486

4
src/eDFT/UPW92_lda_correlation_energy.f90
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@ -15,7 +15,7 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
! Local variables ! Local variables
integer :: iG integer :: iG
double precision :: ra,rb,r,rs,x,z double precision :: ra,rb,r,rs,z
double precision :: A_p,a1_p,b1_p,b2_p,b3_p,b4_p double precision :: A_p,a1_p,b1_p,b2_p,b3_p,b4_p
double precision :: A_f,a1_f,b1_f,b2_f,b3_f,b4_f double precision :: A_f,a1_f,b1_f,b2_f,b3_f,b4_f
double precision :: A_a,a1_a,b1_a,b2_a,b3_a,b4_a double precision :: A_a,a1_a,b1_a,b2_a,b3_a,b4_a
@ -79,7 +79,6 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
r = ra + rb r = ra + rb
rs = (4d0*pi*r/3d0)**(-1d0/3d0) rs = (4d0*pi*r/3d0)**(-1d0/3d0)
z = (ra - rb)/r z = (ra - rb)/r
x = sqrt(rs)
fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0 fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0
fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0)) fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0))
@ -106,7 +105,6 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
if(rb > threshold) then if(rb > threshold) then
rs = (4d0*pi*rb/3d0)**(-1d0/3d0) rs = (4d0*pi*rb/3d0)**(-1d0/3d0)
x = sqrt(rs)
ec_f = b1_f*sqrt(rs) + b2_f*rs + b3_f*rs**(3d0/2d0) + b4_f*rs**2 ec_f = b1_f*sqrt(rs) + b2_f*rs + b3_f*rs**(3d0/2d0) + b4_f*rs**2
ec_f = -2d0*A_f*(1d0 + a1_f*rs)*log(1d0 + 1d0/(2d0*A_f*ec_f)) ec_f = -2d0*A_f*(1d0 + a1_f*rs)*log(1d0 + 1d0/(2d0*A_f*ec_f))