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clean up

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This commit is contained in:
Pierre-Francois Loos 2020-07-06 15:42:21 +02:00
parent b5f7e5e6c9
commit 2c2f02d701
19 changed files with 61 additions and 306 deletions
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30
input/basis
View File

@ -1,25 +1,9 @@
1 10
S 4
1 528.5000000 0.0009400
2 79.3100000 0.0072140
3 18.0500000 0.0359750
4 5.0850000 0.1277820
1 3
S 3
1 38.3600000 0.0238090
2 5.7700000 0.1548910
3 1.2400000 0.4699870
S 1
1 1.6090000 1.0000000
S 1
1 0.5363000 1.0000000
S 1
1 0.1833000 1.0000000
1 0.2976000 1.0000000
P 1
1 5.9940000 1.0000000
P 1
1 1.7450000 1.0000000
P 1
1 0.5600000 1.0000000
D 1
1 4.2990000 1.0000000
D 1
1 1.2230000 1.0000000
F 1
1 2.6800000 1.0000000
1 1.2750000 1.0000000

30
input/weight
View File

@ -1,25 +1,9 @@
1 10
S 4
1 528.5000000 0.0009400
2 79.3100000 0.0072140
3 18.0500000 0.0359750
4 5.0850000 0.1277820
1 3
S 3
1 38.3600000 0.0238090
2 5.7700000 0.1548910
3 1.2400000 0.4699870
S 1
1 1.6090000 1.0000000
S 1
1 0.5363000 1.0000000
S 1
1 0.1833000 1.0000000
1 0.2976000 1.0000000
P 1
1 5.9940000 1.0000000
P 1
1 1.7450000 1.0000000
P 1
1 0.5600000 1.0000000
D 1
1 4.2990000 1.0000000
D 1
1 1.2230000 1.0000000
F 1
1 2.6800000 1.0000000
1 1.2750000 1.0000000

2
src/eDFT/RB88_gga_exchange_individual_energy.f90
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@ -40,7 +40,7 @@ subroutine RB88_gga_exchange_individual_energy(nGrid,weight,rhow,drhow,rho,drho,
r = max(0d0,0.5d0*rhow(iG))
rI = max(0d0,0.5d0*rho(iG))
if(r > threshold .and. rI > threshold) then
if(r > threshold .or. rI > threshold) then
g = 0.25d0*(drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2)
x = sqrt(g)/r**(4d0/3d0)

2
src/eDFT/RCC_lda_exchange_individual_energy.f90
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@ -83,7 +83,7 @@ subroutine RCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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_p = Cx*r**(1d0/3d0)
dedr = 1d0/3d0*Cx*r**(-2d0/3d0)

2
src/eDFT/RMFL20_lda_exchange_individual_energy.f90
View File

@ -42,7 +42,7 @@ subroutine RMFL20_lda_exchange_individual_energy(LDA_centered,nEns,wEns,nGrid,we
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_p = Cxw*r**(1d0/3d0)
dedr = 1d0/3d0*Cxw*r**(-2d0/3d0)

2
src/eDFT/RVWN5_lda_correlation_individual_energy.f90
View File

@ -42,7 +42,7 @@ subroutine RVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
r = max(0d0,rhow(iG))
rI = max(0d0,rho(iG))
if(r > threshold .and. rI > threshold) then
if(r > threshold .or. rI > threshold) then
rs = (4d0*pi*r/3d0)**(-1d0/3d0)
x = sqrt(rs)

5
src/eDFT/US51_lda_exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex,wEns,nEns)
subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
! Compute Slater's LDA exchange energy
@ -11,9 +11,6 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex,wEns,nEns)
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rho(nGrid)
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
! Local variables
integer :: iG

10
src/eDFT/US51_lda_exchange_individual_energy.f90
View File

@ -32,12 +32,18 @@ subroutine US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
r = max(0d0,rhow(iG))
rI = max(0d0,rho(iG))
if(r > threshold .or. rI > threshold) then
if(r > threshold) then
e = alpha*r**(1d0/3d0)
dedr = 1d0/3d0*alpha*r**(-2d0/3d0)
Ex = Ex + weight(iG)*(e*rI + dedr*r*rI - dedr*r*r)
Ex = Ex - weight(iG)*dedr*r*r
if(rI > threshold) then
Ex = Ex + weight(iG)*(e*rI + dedr*r*rI)
endif
endif

2
src/eDFT/UVWN5_lda_correlation_energy.f90
View File

@ -73,7 +73,7 @@ subroutine UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
! alpha-beta contribution
if(ra > threshold .and. rb > threshold) then
if(ra > threshold .or. rb > threshold) then
r = ra + rb
rs = (4d0*pi*r/3d0)**(-1d0/3d0)

2
src/eDFT/UW38_lda_correlation_energy.f90
View File

@ -35,7 +35,7 @@ subroutine UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
ra = max(0d0,rho(iG,1))
rb = max(0d0,rho(iG,2))
if(ra > threshold .and. rb > threshold) then
if(ra > threshold .or. rb > threshold) then
r = ra + rb

2
src/eDFT/UW38_lda_correlation_individual_energy.f90
View File

@ -45,7 +45,7 @@ subroutine UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
r = ra + rb
rI = raI + rbI
if(r > threshold .and. rI > threshold) then
if(r > threshold .or. rI > threshold) then
epsc = ra*rb/(r + d*r**(2d0/3d0))
dFcdra = epsc*(d/(3d0*r**(4d0/3d0)*(1d0 + d*r**(-1d0/3d0))) - 1d0/r + 1d0/ra)

204
src/eDFT/UWN5_lda_correlation_individual_energy.f90
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@ -1,204 +0,0 @@
subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
! Compute VWN5 LDA correlation potential
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid,nspin)
double precision,intent(in) :: rho(nGrid,nspin)
! Local variables
integer :: iG
double precision :: ra,rb,r,raI,rbI,rI,rs,x,z
double precision :: a_p,x0_p,xx0_p,b_p,c_p,x_p,q_p
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 :: dfzdz,dxdrs,dxdx_p,dxdx_f,dxdx_a,decdx_p,decdx_f,decdx_a
double precision :: dzdra,dfzdra,drsdra,decdra_p,decdra_f,decdra_a,decdra
double precision :: dzdrb,dfzdrb,drsdrb,decdrb_p,decdrb_f,decdrb_a,decdrb
double precision :: ec_z,ec_p,ec_f,ec_a
double precision :: fz,d2fz
! Output variables
double precision :: Ec(nspin)
! Parameters of the functional
a_p = +0.0621814D0/2D0
x0_p = -0.10498d0
b_p = +3.72744d0
c_p = +12.9352d0
a_f = +0.0621814D0/4D0
x0_f = -0.325d0
b_f = +7.06042d0
c_f = +18.0578d0
a_a = -1d0/(6d0*pi**2)
x0_a = -0.0047584D0
b_a = +1.13107d0
c_a = +13.0045d0
! Initialization
Ec(:) = 0d0
do iG=1,nGrid
ra = max(0d0,rhow(iG,1))
rb = max(0d0,rhow(iG,2))
raI = max(0d0,rho(iG,1))
rbI = max(0d0,rho(iG,2))
! spin-up contribution
if(ra > threshold .and. raI > threshold) then
r = ra + rb
rI = raI + rbI
rs = (4d0*pi*r/3d0)**(-1d0/3d0)
z = (ra - rb)/r
x = sqrt(rs)
fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0
fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0))
d2fz = 4d0/(9d0*(2**(1d0/3d0) - 1d0))
x_p = x*x + b_p*x + c_p
x_f = x*x + b_f*x + c_f
x_a = x*x + b_a*x + c_a
xx0_p = x0_p*x0_p + b_p*x0_p + c_p
xx0_f = x0_f*x0_f + b_f*x0_f + c_f
xx0_a = x0_a*x0_a + b_a*x0_a + c_a
q_p = sqrt(4d0*c_p - b_p*b_p)
q_f = sqrt(4d0*c_f - b_f*b_f)
q_a = sqrt(4d0*c_a - b_a*b_a)
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)) ) )
ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) &
- b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) )
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)) ) )
ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4
dzdra = (1d0 - z)/r
dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0))
dfzdra = dzdra*dfzdz
drsdra = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
dxdrs = 0.5d0/sqrt(rs)
dxdx_p = 2d0*x + b_p
dxdx_f = 2d0*x + b_f
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 &
- 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 ) )
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 ) )
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 ) )
decdra_p = drsdra*dxdrs*decdx_p
decdra_f = drsdra*dxdrs*decdx_f
decdra_a = drsdra*dxdrs*decdx_a
decdra = decdra_p + decdra_a*fz/d2fz*(1d0-z**4) + ec_a*dfzdra/d2fz*(1d0-z**4) - 4d0*ec_a*fz/d2fz*dzdra*z**3 &
+ (decdra_f - decdra_p)*fz*z**4 + (ec_f - ec_p)*dfzdra*z**4 + 4d0*(ec_f - ec_p)*fz*dzdra*z**3
Ec(2) = Ec(2) + weight(iG)*(ec_z + decdra*r)*rI
end if
! spin-down contribution
if(rb > threshold .and. rbI > threshold) then
r = ra + rb
rI = raI + rbI
rs = (4d0*pi*r/3d0)**(-1d0/3d0)
z = (ra - rb)/r
x = sqrt(rs)
fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0
fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0))
d2fz = 4d0/(9d0*(2**(1d0/3d0) - 1d0))
x_p = x*x + b_p*x + c_p
x_f = x*x + b_f*x + c_f
x_a = x*x + b_a*x + c_a
xx0_p = x0_p*x0_p + b_p*x0_p + c_p
xx0_f = x0_f*x0_f + b_f*x0_f + c_f
xx0_a = x0_a*x0_a + b_a*x0_a + c_a
q_p = sqrt(4d0*c_p - b_p*b_p)
q_f = sqrt(4d0*c_f - b_f*b_f)
q_a = sqrt(4d0*c_a - b_a*b_a)
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)) ) )
ec_f = a_f*( log(x**2/x_f) + 2d0*b_f/q_f*atan(q_f/(2d0*x + b_f)) &
- b_f*x0_f/xx0_f*( log((x - x0_f)**2/x_f) + 2d0*(b_f + 2d0*x0_f)/q_f*atan(q_f/(2d0*x + b_f)) ) )
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)) ) )
ec_z = ec_p + ec_a*fz/d2fz*(1d0-z**4) + (ec_f - ec_p)*fz*z**4
dzdrb = -(1d0 + z)/r
dfzdz = (4d0/3d0)*((1d0 + z)**(1d0/3d0) - (1d0 - z)**(1d0/3d0))/(2d0*(2d0**(1d0/3d0) - 1d0))
dfzdrb = dzdrb*dfzdz
drsdrb = - (36d0*pi)**(-1d0/3d0)*r**(-4d0/3d0)
dxdrs = 0.5d0/sqrt(rs)
dxdx_p = 2d0*x + b_p
dxdx_f = 2d0*x + b_f
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 &
- 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 ) )
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 ) )
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 ) )
decdrb_p = drsdrb*dxdrs*decdx_p
decdrb_f = drsdrb*dxdrs*decdx_f
decdrb_a = drsdrb*dxdrs*decdx_a
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
Ec(2) = Ec(2) + weight(iG)*(ec_z + decdrb*r)*rI
end if
end do
end subroutine UVWN5_lda_correlation_individual_energy

2
src/eDFT/eDFT_UKS.f90
View File

@ -311,7 +311,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
EJ(2) = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
+ 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1))) !!!!!!
+ 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
EJ(3) = 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
! Exchange energy

2
src/eDFT/elda_correlation_individual_energy.f90
View File

@ -39,7 +39,7 @@ subroutine elda_correlation_individual_energy(aLF,nGrid,weight,rhow,rho,Ec)
r = ra + rb
rI = raI + rbI
if(r > threshold .and. rI > threshold) then
if(r > threshold .or. rI > threshold) then
ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))

2
src/eDFT/lda_exchange_energy.f90
View File

@ -27,7 +27,7 @@ subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,we
case ('US51')
call US51_lda_exchange_energy(nGrid,weight,rho,Ex,wEns,nEns)
call US51_lda_exchange_energy(nGrid,weight,rho,Ex)
case ('RS51')

38
src/eDFT/print_unrestricted_individual_energy.f90
View File

@ -136,18 +136,18 @@ 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)') '-------------------------------------------------'
write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2 :',Omaux(2)+OmxcDD(2),' au'
write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Omaux(2)+OmxcDD(2),' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2), ' au'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2), ' au'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
write(*,*)
write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3 :',Omaux(3)+OmxcDD(3),' au'
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',Omaux(3)+OmxcDD(3),' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(3), ' au'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(3), ' au'
@ -155,17 +155,17 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(3),' au'
write(*,*)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2 :',(Omaux(2)+OmxcDD(2))*HaToeV,' eV'
write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2:',(Omaux(2)+OmxcDD(2))*HaToeV,' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(2)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(2)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
write(*,*)
write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3 :',(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3:',(Omaux(3)+OmxcDD(3))*HaToeV,' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(3)*HaToeV, ' eV'
@ -173,18 +173,18 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(3)*HaToeV,' eV'
write(*,*)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') ' IP and EA FROM INDIVIDUAL ENERGIES '
write(*,'(A60)') '-------------------------------------------------'
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'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2 :',Om(2), ' au'
write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2), ' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2), ' au'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2), ' au'
@ -194,7 +194,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2), ' au'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2),' au'
write(*,*)
write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3 :',Om(3), ' au'
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',Om(3), ' au'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(3), ' au'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(3), ' au'
@ -205,9 +205,9 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(3),' au'
write(*,*)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F16.10,A3)') ' Ionization Potential 1 -> 2 :',Om(2)*HaToeV, ' eV'
write(*,'(A43,F16.10,A4)') ' Ionization Potential 1 -> 2:',Om(2)*HaToeV, ' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(2)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(2)*HaToeV, ' eV'
@ -217,7 +217,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(2)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(2)*HaToeV,' eV'
write(*,*)
write(*,'(A40,F16.10,A3)') ' Electronic Affinity 1 -> 3 :',Om(3)*HaToeV, ' eV'
write(*,'(A43,F16.10,A4)') ' Electronic Affinity 1 -> 3:',Om(3)*HaToeV, ' eV'
write(*,*)
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(3)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(3)*HaToeV, ' eV'
@ -228,7 +228,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(3)*HaToeV,' eV'
write(*,*)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A60)') '-------------------------------------------------'
write(*,*)

2
src/eDFT/restricted_elda_correlation_individual_energy.f90
View File

@ -33,7 +33,7 @@ subroutine restricted_elda_correlation_individual_energy(aMFL,nGrid,weight,rhow,
r = max(0d0,rhow(iG))
rI = max(0d0,rho(iG))
if(r > threshold .and. rI > threshold) then
if(r > threshold .or. rI > threshold) then
ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))

8
src/eDFT/unrestricted_correlation_energy.f90
View File

@ -38,13 +38,13 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
case(1)
call unrestricted_lda_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),Ec(:))
call unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
! GGA functionals
case(2)
call unrestricted_gga_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),Ec(:))
call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
! Hybrid functionals
@ -52,8 +52,8 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
aC = 0.81d0
call unrestricted_lda_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),EcLDA(:))
call unrestricted_gga_correlation_energy(DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),EcGGA(:))
call unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,EcLDA)
call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,EcGGA)
Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:))

20
src/eDFT/unrestricted_individual_energy.f90
View File

@ -42,7 +42,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
double precision,intent(in) :: Fc(nBas,nBas,nspin)
double precision :: Ew
! Local variables
double precision :: ET(nspin,nEns)
@ -105,26 +104,16 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
EJ(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
EJ(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
+ trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
! 2.0d0*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
EJ(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
+ trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
! if (iEns.ne.2) then
EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
! end if
end do
! if (nO(2) > 1) then
! EJ(3,2) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
! - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
! else
! EJ(3,2) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
! end if
!------------------------------------------------------------------------
! Checking Hartree contributions for each individual states
!------------------------------------------------------------------------
@ -143,7 +132,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
!------------------------------------------------------------------------
! Individual exchange energy
!------------------------------------------------------------------------
print*,'old Ex(2,2)=',Ex(2,2)
do iEns=1,nEns
do ispin=1,nspin
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, &
@ -151,7 +140,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
end do
end do
print*,'new Ex(2,2)=',Ex(2,2)
!------------------------------------------------------------------------
! Checking exchange contributions for each individual states