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B88 for ensemble starting implementation

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This commit is contained in:
Pierre-Francois Loos 2020-04-06 22:27:13 +02:00
parent 192a6345de
commit 614bf19a9c
22 changed files with 220 additions and 188 deletions
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65
input/basis
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@ -1,43 +1,30 @@
1 9 1 6
S 3 S 8
1 33.8700000 0.0060680 1 17880.0000000 0.0007380
2 5.0950000 0.0453080 2 2683.0000000 0.0056770
3 1.1590000 0.2028220 3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
7 7.8100000 0.2580260
8 1.6530000 0.0150630
S 8
1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
5 56.6400000 -0.0762080
6 20.4200000 -0.1752270
7 7.8100000 -0.1070380
8 1.6530000 0.5670500
S 1 S 1
1 0.3258000 1.0000000 1 0.4869000 1.0000000
S 1 P 3
1 0.1027000 1.0000000 1 28.3900000 0.0460870
S 1 2 6.2700000 0.2401810
1 0.0252600 1.0000000 3 1.6950000 0.5087440
P 1 P 1
1 1.4070000 1.0000000 1 0.4317000 1.0000000
P 1
1 0.3880000 1.0000000
P 1
1 0.1020000 1.0000000
D 1 D 1
1 1.0570000 1.0000000 1 2.2020000 1.0000000
D 1
1 0.2470000 1.0000000
2 9
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
S 1
1 0.0252600 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
P 1
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000

4
input/dft
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@ -6,14 +6,14 @@
# GGA = 2: RB88 # GGA = 2: RB88
# Hybrid = 4 # Hybrid = 4
# Hartree-Fock = 666 # Hartree-Fock = 666
1 RGIC 2 RB88
# correlation rung: # correlation rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RVWN5,RMFL20 # LDA = 1: RVWN5,RMFL20
# GGA = 2: # GGA = 2:
# Hybrid = 4: # Hybrid = 4:
# Hartree-Fock = 666 # Hartree-Fock = 666
0 H 1 RVWN5
# quadrature grid SG-n # quadrature grid SG-n
1 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)

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

5
input/molecule.xyz
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@ -1,4 +1,3 @@
2 1
H 0.0000000000 0.0000000000 0.0000000000 Ne 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.7408481486

65
input/weight
View File

@ -1,43 +1,30 @@
1 9 1 6
S 3 S 8
1 33.8700000 0.0060680 1 17880.0000000 0.0007380
2 5.0950000 0.0453080 2 2683.0000000 0.0056770
3 1.1590000 0.2028220 3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
7 7.8100000 0.2580260
8 1.6530000 0.0150630
S 8
1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
5 56.6400000 -0.0762080
6 20.4200000 -0.1752270
7 7.8100000 -0.1070380
8 1.6530000 0.5670500
S 1 S 1
1 0.3258000 1.0000000 1 0.4869000 1.0000000
S 1 P 3
1 0.1027000 1.0000000 1 28.3900000 0.0460870
S 1 2 6.2700000 0.2401810
1 0.0252600 1.0000000 3 1.6950000 0.5087440
P 1 P 1
1 1.4070000 1.0000000 1 0.4317000 1.0000000
P 1
1 0.3880000 1.0000000
P 1
1 0.1020000 1.0000000
D 1 D 1
1 1.0570000 1.0000000 1 2.2020000 1.0000000
D 1
1 0.2470000 1.0000000
2 9
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
S 1
1 0.0252600 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
P 1
1 0.1020000 1.0000000
D 1
1 1.0570000 1.0000000
D 1
1 0.2470000 1.0000000

2
src/eDFT/RB88_gga_exchange_energy.f90
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@ -38,7 +38,7 @@ subroutine RB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
r = max(0d0,0.5d0*rho(iG)) r = max(0d0,0.5d0*rho(iG))
if(r > threshold) then if(r > threshold) then
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2 g = 0.25d0*(drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2)
x = sqrt(g)/r**(4d0/3d0) x = sqrt(g)/r**(4d0/3d0)
Ex = Ex + weight(iG)*alpha*r**(4d0/3d0) & Ex = Ex + weight(iG)*alpha*r**(4d0/3d0) &

61
src/eDFT/RB88_gga_exchange_individual_energy.f90 Normal file
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@ -0,0 +1,61 @@
subroutine RB88_gga_exchange_individual_energy(nGrid,weight,rhow,drhow,rho,drho,Ex)
! Compute restricted Becke's GGA indivudal energy
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid)
double precision,intent(in) :: drhow(ncart,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(ncart,nGrid)
! Local variables
integer :: iG
double precision :: alpha
double precision :: beta
double precision :: r,rI,g,x
double precision :: ex_p,dexdr_p
! Output variables
double precision,intent(out) :: Ex
! Coefficients for B88 GGA exchange functional
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
beta = 0.0042d0
! Compute GGA exchange matrix in the AO basis
Ex = 0d0
do iG=1,nGrid
r = max(0d0,0.5d0*rhow(iG))
rI = max(0d0,0.5d0*rho(iG))
if(r > threshold .and. rI > threshold) then
g = 0.25d0*(drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2)
x = sqrt(g)/r**(4d0/3d0)
dexdr_p = 4d0/3d0*r**(1d0/3d0)*(alpha - beta*g**(3d0/4d0)/r**2) &
+ 2d0*beta*g**(3d0/4d0)/r**(5d0/3d0) &
- 2d0*3d0/4d0*beta*g**(-1d0/4d0)/r**(2d0/3d0)
ex_p = alpha*r**(4d0/3d0) &
- weight(iG)*beta*x**2*r**(4d0/3d0)/(1d0 + 6d0*beta*x*asinh(x))
Ex = Ex + weight(iG)*(ex_p*rI + dexdr_p*r*rI - dexdr_p*r*r)
end if
end do
end subroutine RB88_gga_exchange_individual_energy

2
src/eDFT/RB88_gga_exchange_potential.f90
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@ -43,7 +43,7 @@ subroutine RB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
if(r > threshold) then if(r > threshold) then
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2 g = 0.25d0*(drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2)
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
Fx(mu,nu) = Fx(mu,nu) & Fx(mu,nu) = Fx(mu,nu) &
+ vAO*(4d0/3d0*r**(1d0/3d0)*(alpha - beta*g**(3d0/4d0)/r**2) & + vAO*(4d0/3d0*r**(1d0/3d0)*(alpha - beta*g**(3d0/4d0)/r**2) &

5
src/eDFT/RGIC_lda_exchange_derivative_discontinuity.f90
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@ -35,7 +35,8 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
c = - 0.36718902716347124d0 c = - 0.36718902716347124d0
w = wEns(2) w = wEns(2)
dCxGICdw = CxLDA*(0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0))) dCxGICdw = (0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0)))
dCxGICdw = CxLDA*dCxGICdw
dExdw(:) = 0d0 dExdw(:) = 0d0
@ -52,8 +53,6 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
end do end do
ExDD(:) = 0d0
do iEns=1,nEns do iEns=1,nEns
do jEns=2,nEns do jEns=2,nEns

4
src/eDFT/RGIC_lda_exchange_energy.f90
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@ -32,7 +32,8 @@ subroutine RGIC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
c = - 0.36718902716347124d0 c = - 0.36718902716347124d0
w = wEns(2) w = wEns(2)
CxGIC = CxLDA*w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
CxGIC = CxLDA*CxGIC
! Compute GIC-LDA exchange energy ! Compute GIC-LDA exchange energy
@ -43,7 +44,6 @@ subroutine RGIC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
r = max(0d0,rho(iG)) r = max(0d0,rho(iG))
if(r > threshold) then if(r > threshold) then
Ex = Ex + weight(iG)*CxLDA*r**(4d0/3d0)
Ex = Ex + weight(iG)*CxGIC*r**(4d0/3d0) Ex = Ex + weight(iG)*CxGIC*r**(4d0/3d0)
endif endif

7
src/eDFT/RGIC_lda_exchange_individual_energy.f90
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@ -34,7 +34,8 @@ subroutine RGIC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,E
c = - 0.36718902716347124d0 c = - 0.36718902716347124d0
w = wEns(2) w = wEns(2)
CxGIC = CxLDA*w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
CxGIC = CxLDA*CxGIC
! Compute LDA exchange matrix in the AO basis ! Compute LDA exchange matrix in the AO basis
@ -46,10 +47,6 @@ subroutine RGIC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,E
if(r > threshold .and. rI > threshold) then if(r > threshold .and. rI > threshold) then
e_p = CxLDA*r**(1d0/3d0)
dedr = 1d0/3d0*CxLDA*r**(-2d0/3d0)
Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI - dedr*r*r)
e_p = CxGIC*r**(1d0/3d0) e_p = CxGIC*r**(1d0/3d0)
dedr = 1d0/3d0*CxGIC*r**(-2d0/3d0) dedr = 1d0/3d0*CxGIC*r**(-2d0/3d0)
Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI - dedr*r*r) Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI - dedr*r*r)

4
src/eDFT/RGIC_lda_exchange_potential.f90
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@ -34,7 +34,8 @@ subroutine RGIC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
c = - 0.36718902716347124d0 c = - 0.36718902716347124d0
w = wEns(2) w = wEns(2)
CxGIC = CxLDA*w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
CxGIC = CxLDA*CxGIC
! Compute LDA exchange matrix in the AO basis ! Compute LDA exchange matrix in the AO basis
@ -49,7 +50,6 @@ subroutine RGIC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
if(r > threshold) then if(r > threshold) then
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
Fx(mu,nu) = Fx(mu,nu) + vAO*4d0/3d0*CxLDA*r**(1d0/3d0)
Fx(mu,nu) = Fx(mu,nu) + vAO*4d0/3d0*CxGIC*r**(1d0/3d0) Fx(mu,nu) = Fx(mu,nu) + vAO*4d0/3d0*CxGIC*r**(1d0/3d0)
endif endif

3
src/eDFT/exchange_derivative_discontinuity.f90
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@ -41,8 +41,7 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rho
case(2) case(2)
call print_warning('!!! exchange part of the derivative discontinuity NYI for GGAs !!!') call gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
stop
! Hybrid functionals ! Hybrid functionals

6
src/eDFT/exchange_individual_energy.f90
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@ -27,6 +27,7 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weig
! Local variables ! Local variables
double precision :: ExLDA double precision :: ExLDA
double precision :: ExGGA
double precision :: ExHF double precision :: ExHF
! Output variables ! Output variables
@ -53,8 +54,9 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weig
case(2) case(2)
call print_warning('!!! Individual energies NYI for GGAs !!!') call gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA)
stop
Ex = ExGGA
! Hybrid functionals ! Hybrid functionals

40
src/eDFT/gga_exchange_derivative_discontinuity.f90 Normal file
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@ -0,0 +1,40 @@
subroutine gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
! Compute the exchange GGA part of the derivative discontinuity
implicit none
include 'parameters.h'
! Input variables
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid)
double precision,intent(in) :: drhow(ncart,nGrid)
! Local variables
! Output variables
double precision,intent(out) :: ExDD(nEns)
! Select correlation functional
select case (DFA)
case ('RB88')
ExDD(:) = 0d0
case default
call print_warning('!!! GGA exchange derivative discontinuity not available !!!')
stop
end select
end subroutine gga_exchange_derivative_discontinuity

8
src/eDFT/gga_exchange_energy.f90
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@ -22,27 +22,21 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
select case (DFA) select case (DFA)
! Gill's 96 exchange functional
case ('G96') case ('G96')
call G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex) call G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
! Becke's 88 exchange functional
case ('RB88') case ('RB88')
call RB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) call RB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
! Becke's 88 exchange functional
case ('B88') case ('B88')
call B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) call B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
case default case default
call print_warning('!!! GGA exchange functional not available !!!') call print_warning('!!! GGA exchange energy not available !!!')
stop stop
end select end select

39
src/eDFT/gga_exchange_individual_energy.f90 Normal file
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@ -0,0 +1,39 @@
subroutine gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
! Compute GGA exchange energy for individual states
implicit none
include 'parameters.h'
! Input variables
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid)
double precision,intent(in) :: drhow(ncart,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(ncart,nGrid)
! Output variables
double precision :: Ex
! Select correlation functional
select case (DFA)
case ('RB88')
call RB88_gga_exchange_individual_energy(nGrid,weight(:),rhow(:),drhow(:,:),rho(:),drho(:,:),Ex)
case default
call print_warning('!!! GGA exchange individual energy not available !!!')
stop
end select
end subroutine gga_exchange_individual_energy

8
src/eDFT/gga_exchange_potential.f90
View File

@ -26,27 +26,21 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
select case (DFA) select case (DFA)
! Gill's 96 exchange functional
case ('G96') case ('G96')
call G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) call G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! Becke's 88 exchange functional
case ('RB88') case ('RB88')
call RB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) call RB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! Becke's 88 exchange functional
case ('B88') case ('B88')
call B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) call B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
case default case default
call print_warning('!!! GGA exchange functional not available !!!') call print_warning('!!! GGA exchange potential not available !!!')
stop stop
end select end select

67
src/eDFT/hartree_individual_energy.f90
View File

@ -1,67 +0,0 @@
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,Pw(:,:),ERI(:,:,:,:),J(:,:))
EJ = trace_matrix(nBas,matmul(P(:,:),J(:,:))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),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,Pw(:,:),ERI(:,:,:,:),J(:,:))
EJ = trace_matrix(nBas,matmul(P(:,:),J(:,:))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),J(:,:)))
end select
end subroutine hartree_individual_energy

2
src/eDFT/lda_exchange_derivative_discontinuity.f90
View File

@ -43,7 +43,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
case default case default
call print_warning('!!! LDA exchange functional not available !!!') call print_warning('!!! LDA exchange derivative discontinuity not available !!!')
stop stop
end select end select

2
src/eDFT/lda_exchange_individual_energy.f90
View File

@ -38,7 +38,7 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weigh
case default case default
call print_warning('!!! LDA correlation functional not available !!!') call print_warning('!!! LDA exchange individual energy not available !!!')
stop stop
end select end select

4
src/eDFT/restricted_individual_energy.f90
View File

@ -80,7 +80,9 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
!------------------------------------------------------------------------ !------------------------------------------------------------------------
do iEns=1,nEns do iEns=1,nEns
call hartree_individual_energy(x_rung,nBas,ERI,J(:,:),Pw(:,:),P(:,:,iEns),EJ(iEns)) call hartree_coulomb(nBas,Pw(:,:),ERI(:,:,:,:),J(:,:))
EJ(iEns) = trace_matrix(nBas,matmul(P(:,:,iEns),J(:,:))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),J(:,:)))
end do end do
!------------------------------------------------------------------------ !------------------------------------------------------------------------