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working on structure eDFT code

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This commit is contained in:
Pierre-Francois Loos 2021-02-13 23:09:52 +01:00
parent 0271024041
commit 05acc90332
13 changed files with 192 additions and 59 deletions
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4
src/eDFT/select_rung.f90
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@ -32,10 +32,6 @@ subroutine select_rung(rung,DFA)
case(4)
write(*,*) "* 4th rung of Jacob's ladder: hybrid functional *"
! Hartree-Fock calculation
case(666)
write(*,*) "* rung 666: Hartree-Fock calculation *"
! Default
case default
write(*,*) "!!! rung not available !!!"

13
src/eDFT/unrestricted_correlation_derivative_discontinuity.f90
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@ -45,6 +45,13 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
call print_warning('!!! derivative discontinuity NYI for GGAs !!!')
stop
! MGGA functionals
case(3)
call print_warning('!!! derivative discontinuity NYI for MGGAs !!!')
stop
! Hybrid functionals
case(4)
@ -54,12 +61,6 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
aC = 0.81d0
! Hartree-Fock calculation
case(666)
Ec(:,:) = 0d0
end select
end subroutine unrestricted_correlation_derivative_discontinuity

12
src/eDFT/unrestricted_correlation_energy.f90
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@ -46,6 +46,12 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
! MGGA functionals
case(3)
call unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
! Hybrid functionals
case(4)
@ -57,12 +63,6 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:))
! Hartree-Fock calculation
case(666)
Ec(:) = 0d0
end select
end subroutine unrestricted_correlation_energy

13
src/eDFT/unrestricted_correlation_individual_energy.f90
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@ -50,6 +50,13 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
call print_warning('!!! Individual energies NYI for GGAs !!!')
stop
! MGGA functionals
case(3)
call print_warning('!!! Individual energies NYI for MGGAs !!!')
stop
! Hybrid functionals
case(4)
@ -59,12 +66,6 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
aC = 0.81d0
! Hartree-Fock calculation
case(666)
Ec(:) = 0d0
end select
end subroutine unrestricted_correlation_individual_energy

12
src/eDFT/unrestricted_correlation_potential.f90
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@ -51,6 +51,12 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB
call unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
! MGGA functionals
case(3)
call unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
! Hybrid functionals
case(4)
@ -64,12 +70,6 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB
Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
! Hartree-Fock calculation
case(666)
Fc(:,:,:) = 0d0
end select
end subroutine unrestricted_correlation_potential

13
src/eDFT/unrestricted_exchange_derivative_discontinuity.f90
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@ -43,13 +43,18 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),&
rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
! GGA functionals
case(2)
call unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
! MGGA functionals
case(3)
call unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
! Hybrid functionals
case(4)
@ -57,12 +62,6 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
call print_warning('!!! exchange part of derivative discontinuity NYI for hybrids !!!')
stop
! Hartree-Fock calculation
case(666)
ExDD(:) = 0d0
end select
end subroutine unrestricted_exchange_derivative_discontinuity

8
src/eDFT/unrestricted_exchange_energy.f90
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@ -82,14 +82,6 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
+ cX*(ExHF - ExLDA) &
+ aX*(ExGGA - ExLDA)
! Hartree-Fock calculation
case(666)
call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
Ex = ExHF
end select
end subroutine unrestricted_exchange_energy

17
src/eDFT/unrestricted_exchange_individual_energy.f90
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@ -33,6 +33,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
double precision :: ExLDA
double precision :: ExGGA
double precision :: ExMGGA
double precision :: ExHF
! Output variables
@ -64,6 +65,14 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
Ex = ExGGA
! MGGA functionals
case(3)
call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExMGGA)
Ex = ExMGGA
! Hybrid functionals
case(4)
@ -71,14 +80,6 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
call print_warning('!!! Individual energies NYI for Hybrids !!!')
stop
! Hartree-Fock calculation
case(666)
call unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,ExHF)
Ex = ExHF
end select
end subroutine unrestricted_exchange_individual_energy

14
src/eDFT/unrestricted_exchange_potential.f90
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@ -57,6 +57,12 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
call unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! MGGA functionals
case(3)
call unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! Hybrid functionals
case(4)
@ -74,14 +80,6 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
+ cX*(FxHF(:,:) - FxLDA(:,:)) &
+ aX*(FxGGA(:,:) - FxLDA(:,:))
! Hartree-Fock calculation
case(666)
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
Fx(:,:) = FxHF(:,:)
end select
end subroutine unrestricted_exchange_potential

38
src/eDFT/unrestricted_mgga_correlation_potential.f90 Normal file
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@ -0,0 +1,38 @@
subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
! Compute unrestricted MGGA correlation potential
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)
integer,intent(in) :: nBas
double precision,intent(in) :: AO(nBas,nGrid)
double precision,intent(in) :: dAO(3,nBas,nGrid)
double precision,intent(in) :: rho(nGrid,nspin)
double precision,intent(in) :: drho(3,nGrid,nspin)
! Local variables
! Output variables
double precision,intent(out) :: Fc(nBas,nBas,nspin)
! Select MGGA exchange functional
select case (DFA)
case default
call print_warning('!!! MGGA correlation potential not available !!!')
stop
end select
end subroutine unrestricted_mgga_correlation_potential

36
src/eDFT/unrestricted_mgga_exchange_derivative_discontinuity.f90 Normal file
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@ -0,0 +1,36 @@
subroutine unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
! Compute the exchange MGGA 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 exchange functional
select case (DFA)
case default
call print_warning('!!! MGGA exchange derivative discontinuity not available !!!')
stop
end select
end subroutine unrestricted_mgga_exchange_derivative_discontinuity

35
src/eDFT/unrestricted_mgga_exchange_individual_energy.f90 Normal file
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@ -0,0 +1,35 @@
subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
! Compute MGGA 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 default
call print_warning('!!! MGGA exchange individual energy not available !!!')
stop
end select
end subroutine unrestricted_mgga_exchange_individual_energy

36
src/eDFT/unrestricted_mgga_exchange_potential.f90 Normal file
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@ -0,0 +1,36 @@
subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! Select MGGA exchange functional for potential calculation
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)
integer,intent(in) :: nBas
double precision,intent(in) :: AO(nBas,nGrid)
double precision,intent(in) :: dAO(3,nBas,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(3,nGrid)
! Output variables
double precision,intent(out) :: Fx(nBas,nBas)
! Select MGGA exchange functional
select case (DFA)
case default
call print_warning('!!! MGGA exchange potential not available !!!')
stop
end select
end subroutine unrestricted_mgga_exchange_potential