mirror of
https://github.com/pfloos/quack
synced 2025-01-08 20:33:19 +01:00
removed restricted routines
This commit is contained in:
parent
9078568db5
commit
e3b7f70025
@ -1,56 +0,0 @@
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subroutine restricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux,occnum)
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! Compute the auxiliary KS energies
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nEns
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integer,intent(in) :: nO
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double precision,intent(in) :: eps(nBas)
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double precision,intent(in) :: occnum(nBas,nspin,nEns)
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! Local variables
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integer :: iEns
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! Output variables
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double precision,intent(out) :: Eaux(nEns)
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! Ground state density matrix
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iEns = 1
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Eaux(iEns) = 2d0*sum(eps(1:nO))
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! Singly-excited state density matrix
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iEns = 2
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if(nO > 1) then
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Eaux(iEns) = 2d0*sum(eps(1:nO-1))
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else
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Eaux(iEns) = 0d0
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end if
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Eaux(iEns) = Eaux(iEns) + sum(occnum(:,1,iEns))*eps(nO) + sum(occnum(:,2,iEns))*eps(nO+1)
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! Doubly-excited state density matrix
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iEns = 3
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if(nO > 1) then
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Eaux(iEns) = 2d0*sum(eps(1:nO-1))
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else
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Eaux(iEns) = 0d0
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end if
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Eaux(iEns) = Eaux(iEns) + sum(occnum(:,1,iEns))*eps(nO) + sum(occnum(:,2,iEns))*eps(nO+1)
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end subroutine restricted_auxiliary_energy
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@ -1,65 +0,0 @@
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subroutine restricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
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! Compute the correlation part of the derivative discontinuity
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: drhow(ncart,nGrid)
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! Local variables
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Ec(nEns)
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select case (rung)
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! Hartree calculation
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case(0)
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Ec(:) = 0d0
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! LDA functionals
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case(1)
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call restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),Ec(:))
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! GGA functionals
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case(2)
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call print_warning('!!! derivative discontinuity NYI for GGAs !!!')
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stop
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! Hybrid functionals
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case(4)
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call print_warning('!!! derivative discontinuity NYI for hybrids !!!')
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stop
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aC = 0.81d0
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! Hartree-Fock calculation
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case(666)
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Ec(:) = 0d0
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end select
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end subroutine restricted_correlation_derivative_discontinuity
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@ -1,65 +0,0 @@
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subroutine restricted_correlation_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,drho,Ec)
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! Compute the correlation energy
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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character(len=12),intent(in) :: DFA
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logical,intent(in) :: LDA_centered
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(ncart,nGrid)
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! Local variables
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double precision :: EcLDA
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double precision :: EcGGA
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Ec
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select case (rung)
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! Hartree calculation
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case(0)
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Ec = 0d0
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! LDA functionals
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case(1)
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call restricted_lda_correlation_energy(DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
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! GGA functionals
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case(2)
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call print_warning('!!! restricted correlation energies NYI for GGAs !!!')
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stop
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case(4)
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call print_warning('!!! restricted correlation energies NYI for Hybrids !!!')
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stop
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! Hartree-Fock calculation
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case(666)
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Ec = 0d0
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end select
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end subroutine restricted_correlation_energy
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@ -1,70 +0,0 @@
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subroutine restricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
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! Compute the correlation energy of individual states
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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character(len=12),intent(in) :: DFA
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logical,intent(in) :: LDA_centered
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: drhow(ncart,nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(ncart,nGrid)
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! Local variables
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double precision :: EcLDA
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double precision :: EcGGA
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Ec
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select case (rung)
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! Hartree calculation
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case(0)
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Ec = 0d0
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! LDA functionals
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case(1)
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call restricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),rhow(:),rho(:),Ec)
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! GGA functionals
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case(2)
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call print_warning('!!! Individual energies NYI for GGAs !!!')
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stop
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! Hybrid functionals
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case(4)
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call print_warning('!!! Individual energies NYI for hybrids !!!')
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stop
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aC = 0.81d0
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! Hartree-Fock calculation
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case(666)
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Ec = 0d0
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end select
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end subroutine restricted_correlation_individual_energy
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@ -1,69 +0,0 @@
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subroutine restricted_correlation_potential(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute the correlation potential
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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character(len=12),intent(in) :: DFA
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logical,intent(in) :: LDA_centered
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(ncart,nBas,nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: drho(ncart,nGrid)
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! Local variables
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double precision,allocatable :: FcLDA(:,:)
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas)
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! Memory allocation
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select case (rung)
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! Hartree calculation
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case(0)
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Fc(:,:) = 0d0
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! LDA functionals
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case(1)
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call restricted_lda_correlation_potential(DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
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! GGA functionals
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case(2)
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call print_warning('!!! restricted correlation potentials NYI for GGAs !!!')
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stop
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! Hybrid functionals
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case(4)
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call print_warning('!!! restricted correlation potentials NYI for Hybrids !!!')
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stop
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! Hartree-Fock calculation
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case(666)
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Fc(:,:) = 0d0
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end select
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end subroutine restricted_correlation_potential
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@ -1,56 +0,0 @@
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subroutine restricted_density_matrix(nBas,nEns,nO,c,P,occnum)
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! Calculate density matrices
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nEns
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integer,intent(in) :: nO
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double precision,intent(in) :: c(nBas,nBas)
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double precision,intent(in) :: occnum(nBas,nspin,nEns)
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! Local variables
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integer :: iEns
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! Output variables
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double precision,intent(out) :: P(nBas,nBas,nEns)
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! Ground state density matrix
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iEns = 1
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P(:,:,iEns) = 2.d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Doubly-excited state density matrix
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iEns = 2
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if(nO > 1) then
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P(:,:,iEns) = 2d0*matmul(c(:,1:nO-1),transpose(c(:,1:nO-1)))
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else
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P(:,:,iEns) = 0d0
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end if
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P(:,:,iEns) = P(:,:,iEns) + sum(occnum(:,1,iEns))*matmul(c(:,nO:nO),transpose(c(:,nO:nO))) &
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+ sum(occnum(:,2,iEns))*matmul(c(:,nO+1:nO+1),transpose(c(:,nO+1:nO+1)))
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! Doubly-excited state density matrix
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iEns = 3
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if(nO > 1) then
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P(:,:,iEns) = 2d0*matmul(c(:,1:nO-1),transpose(c(:,1:nO-1)))
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else
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P(:,:,iEns) = 0d0
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end if
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P(:,:,iEns) = P(:,:,iEns) + sum(occnum(:,1,iEns))*matmul(c(:,nO:nO),transpose(c(:,nO:nO))) &
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+ sum(occnum(:,2,iEns))*matmul(c(:,nO+1:nO+1),transpose(c(:,nO+1:nO+1)))
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end subroutine restricted_density_matrix
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@ -1,39 +0,0 @@
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subroutine restricted_elda_correlation_energy(aMFL,nGrid,weight,rho,Ec)
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! Compute the restricted LDA correlation energy of 2-glomium for various states
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: aMFL(3)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Local variables
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integer :: iG
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double precision :: r,e
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! Output variables
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double precision,intent(out) :: Ec
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! Compute eLDA correlation energy
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Ec = 0d0
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do iG=1,nGrid
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r = max(0d0,rho(iG))
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if(r > threshold) then
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e = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
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Ec = Ec + weight(iG)*e*r
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end if
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end do
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end subroutine restricted_elda_correlation_energy
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@ -1,50 +0,0 @@
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subroutine restricted_elda_correlation_individual_energy(aMFL,nGrid,weight,rhow,rho,Ec)
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! Compute LDA correlation individual energy of 2-glomium for various states
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: aMFL(3)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Local variables
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integer :: iG
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double precision :: r
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double precision :: rI
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double precision :: ec_p,dFcdr
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! Output variables
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double precision,intent(out) :: Ec
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! Compute eLDA correlation potential
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Ec = 0d0
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do iG=1,nGrid
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r = max(0d0,rhow(iG))
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rI = max(0d0,rho(iG))
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if(r > threshold .or. rI > threshold) then
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ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
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dFcdr = aMFL(2)*r**(-1d0/6d0) + 2d0*aMFL(3)*r**(-1d0/3d0)
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dFcdr = dFcdr/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
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dFcdr = ec_p*dFcdr/(6d0*r)
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Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)
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end if
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end do
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end subroutine restricted_elda_correlation_individual_energy
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@ -1,54 +0,0 @@
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subroutine restricted_elda_correlation_potential(aMFL,nGrid,weight,nBas,AO,rho,Fc)
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! Compute LDA correlation energy of 2-glomium for various states
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: aMFL(3)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Local variables
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integer :: mu,nu,iG
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double precision :: r,ec_p
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double precision :: dFcdr
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas)
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! Compute eLDA correlation potential
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Fc(:,:) = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do iG=1,nGrid
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r = max(0d0,rho(iG))
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if(r > threshold) then
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ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
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dFcdr = aMFL(2)*r**(-1d0/6d0) + 2d0*aMFL(3)*r**(-1d0/3d0)
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dFcdr = dFcdr/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
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dFcdr = ec_p*dFcdr/(6d0*r)
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dFcdr = ec_p + dFcdr*r
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Fc(mu,nu) = Fc(mu,nu) + weight(iG)*AO(mu,iG)*AO(nu,iG)*dFcdr
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endif
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end do
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end do
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end do
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end subroutine restricted_elda_correlation_potential
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@ -1,65 +0,0 @@
|
||||
subroutine restricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,ExDD,Cx_choice)
|
||||
|
||||
! Compute the exchange part of the derivative discontinuity
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: rung
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Local variables
|
||||
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: ExDD(nEns)
|
||||
|
||||
select case (rung)
|
||||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
|
||||
call restricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),&
|
||||
rhow(:),ExDD(:),Cx_choice)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call restricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call print_warning('!!! exchange part of derivative discontinuity NYI for hybrids !!!')
|
||||
stop
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_exchange_derivative_discontinuity
|
||||
@ -1,85 +0,0 @@
|
||||
subroutine restricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF,rho,drho,Ex,Cx_choice)
|
||||
|
||||
! Compute the exchange energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: rung
|
||||
character(len=12),intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: FxHF(nBas,nBas)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(ncart,nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: ExLDA,ExGGA,ExHF
|
||||
double precision :: cX,aX,aC
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
select case (rung)
|
||||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
|
||||
Ex = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
|
||||
call restricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,ExLDA,Cx_choice)
|
||||
|
||||
Ex = ExLDA
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call restricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
|
||||
Ex = ExGGA
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
cX = 0.20d0
|
||||
aX = 0.72d0
|
||||
aC = 0.81d0
|
||||
|
||||
call restricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,ExLDA,Cx_choice)
|
||||
call restricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call restricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
|
||||
Ex = ExLDA &
|
||||
+ cX*(ExHF - ExLDA) &
|
||||
+ aX*(ExGGA - ExLDA)
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
|
||||
call restricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
|
||||
Ex = ExHF
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_exchange_energy
|
||||
@ -1,81 +0,0 @@
|
||||
subroutine restricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
|
||||
ERI,Pw,P,rhow,drhow,rho,drho,Ex,Cx_choice)
|
||||
|
||||
! Compute the exchange individual energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: rung
|
||||
character(len=12),intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Pw(nBas,nBas)
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
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)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: ExLDA
|
||||
double precision :: ExGGA
|
||||
double precision :: ExHF
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
select case (rung)
|
||||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
|
||||
Ex = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
|
||||
call restricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,ExLDA,Cx_choice)
|
||||
|
||||
Ex = ExLDA
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call restricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA)
|
||||
|
||||
Ex = ExGGA
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
call print_warning('!!! Individual energies NYI for Hybrids !!!')
|
||||
stop
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
|
||||
call restricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,ExHF)
|
||||
|
||||
Ex = ExHF
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_exchange_individual_energy
|
||||
@ -1,87 +0,0 @@
|
||||
subroutine restricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, &
|
||||
ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice)
|
||||
|
||||
! Compute the exchange potential
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: rung
|
||||
character(len=12),intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(ncart,nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: FxLDA(:,:),FxGGA(:,:)
|
||||
double precision :: cX,aX
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas),FxHF(nBas,nBas)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
select case (rung)
|
||||
|
||||
! Hartree calculation
|
||||
|
||||
case(0)
|
||||
|
||||
Fx(:,:) = 0d0
|
||||
|
||||
! LDA functionals
|
||||
|
||||
case(1)
|
||||
|
||||
call restricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
|
||||
call restricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
! Hybrid functionals
|
||||
|
||||
case(4)
|
||||
|
||||
allocate(FxLDA(nBas,nBas),FxGGA(nBas,nBas))
|
||||
|
||||
cX = 0.20d0
|
||||
aX = 0.72d0
|
||||
|
||||
call restricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,FxLDA,Cx_choice)
|
||||
call restricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
|
||||
call restricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
|
||||
Fx(:,:) = FxLDA(:,:) &
|
||||
+ cX*(FxHF(:,:) - FxLDA(:,:)) &
|
||||
+ aX*(FxGGA(:,:) - FxLDA(:,:))
|
||||
|
||||
! Hartree-Fock calculation
|
||||
|
||||
case(666)
|
||||
|
||||
call restricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
|
||||
Fx(:,:) = FxHF(:,:)
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_exchange_potential
|
||||
@ -1,25 +0,0 @@
|
||||
subroutine restricted_fock_exchange_energy(nBas,P,Fx,Ex)
|
||||
|
||||
! Compute the (exact) Fock exchange energy
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: Fx(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: trace_matrix
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
! Compute HF exchange energy
|
||||
|
||||
Ex = 0.5d0*trace_matrix(nBas,matmul(P,Fx))
|
||||
|
||||
end subroutine restricted_fock_exchange_energy
|
||||
@ -1,31 +0,0 @@
|
||||
subroutine restricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
|
||||
|
||||
! Compute the Fock exchange potential
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: Pw(nBas,nBas)
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: Fx(:,:)
|
||||
double precision,external :: trace_matrix
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
! Compute HF exchange matrix
|
||||
|
||||
allocate(Fx(nBas,nBas))
|
||||
|
||||
call restricted_fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
|
||||
Ex = trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) &
|
||||
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:)))
|
||||
|
||||
end subroutine restricted_fock_exchange_individual_energy
|
||||
@ -1,36 +0,0 @@
|
||||
subroutine restricted_fock_exchange_potential(nBas,P,ERI,Fx)
|
||||
|
||||
! Compute the Fock exchange potential
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu,la,si
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Compute HF exchange matrix
|
||||
|
||||
Fx(:,:) = 0d0
|
||||
do si=1,nBas
|
||||
do la=1,nBas
|
||||
do nu=1,nBas
|
||||
do mu=1,nBas
|
||||
Fx(mu,nu) = Fx(mu,nu) - P(la,si)*ERI(mu,la,si,nu)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
Fx(:,:) = 0.5d0*Fx(:,:)
|
||||
|
||||
end subroutine restricted_fock_exchange_potential
|
||||
@ -1,40 +0,0 @@
|
||||
subroutine restricted_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 ('B88')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange derivative discontinuity not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_gga_exchange_derivative_discontinuity
|
||||
@ -1,36 +0,0 @@
|
||||
subroutine restricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
||||
|
||||
! Select GGA exchange functional for energy 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)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
double precision,intent(in) :: drho(3,nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('B88')
|
||||
|
||||
call RB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange energy not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_gga_exchange_energy
|
||||
@ -1,39 +0,0 @@
|
||||
subroutine restricted_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 ('B88')
|
||||
|
||||
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 restricted_gga_exchange_individual_energy
|
||||
@ -1,40 +0,0 @@
|
||||
subroutine restricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
! Select GGA 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 GGA exchange functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('B88')
|
||||
|
||||
call RB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! GGA exchange potential not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_gga_exchange_potential
|
||||
@ -1,166 +0,0 @@
|
||||
subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
|
||||
nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,P,rho,drho,Ew,E,Om,occnum,Cx_choice)
|
||||
|
||||
! Compute individual energies as well as excitation energies
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: x_rung,c_rung
|
||||
character(len=12),intent(in) :: x_DFA,c_DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
integer,intent(in) :: nBas
|
||||
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: ENuc
|
||||
|
||||
double precision,intent(in) :: eps(nBas)
|
||||
double precision,intent(in) :: Pw(nBas,nBas)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
|
||||
double precision,intent(in) :: P(nBas,nBas,nEns)
|
||||
double precision,intent(in) :: rho(nGrid,nEns)
|
||||
double precision,intent(in) :: drho(ncart,nGrid,nEns)
|
||||
|
||||
double precision,intent(in) :: J(nBas,nBas)
|
||||
|
||||
double precision :: Ew
|
||||
double precision,intent(in) :: occnum(nBas,nspin,nEns)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: ET(nEns)
|
||||
double precision :: EV(nEns)
|
||||
double precision :: EJ(nEns)
|
||||
double precision :: Ex(nEns), Ec(nEns), Exc(nEns)
|
||||
double precision :: Eaux(nEns)
|
||||
double precision :: ExDD(nEns), EcDD(nEns), ExcDD(nEns)
|
||||
double precision :: Omx(nEns), Omc(nEns), Omxc(nEns)
|
||||
double precision :: Omaux(nEns)
|
||||
double precision :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
|
||||
|
||||
double precision,external :: trace_matrix
|
||||
|
||||
integer :: iEns
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: E(nEns)
|
||||
double precision,intent(out) :: Om(nEns)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Kinetic energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
ET(iEns) = trace_matrix(nBas,matmul(P(:,:,iEns),T(:,:)))
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Potential energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
EV(iEns) = trace_matrix(nBas,matmul(P(:,:,iEns),V(:,:)))
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual Hartree energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
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
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual exchange energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
call restricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas, &
|
||||
ERI(:,:,:,:),Pw(:,:),P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns)&
|
||||
,Ex(iEns),Cx_choice)
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Indivudual correlation energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
call restricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:), &
|
||||
rho(:,iEns),drho(:,:,iEns),Ec(iEns))
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute auxiliary energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call restricted_auxiliary_energy(nBas,nEns,nO,eps(:),Eaux(:),occnum)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute derivative discontinuities
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call restricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:), &
|
||||
rhow(:),drhow(:,:),ExDD(:),Cx_choice)
|
||||
|
||||
call restricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),EcDD(:))
|
||||
|
||||
ExcDD(:) = ExDD(:) + EcDD(:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Total energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
Exc(iEns) = Ex(iEns) + Ec(iEns)
|
||||
E(iEns) = ET(iEns) + EV(iEns) + EJ(iEns) &
|
||||
+ Ex(iEns) + Ec(iEns) + ExcDD(iEns)
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Excitation energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
Om(iEns) = E(iEns) - E(1)
|
||||
|
||||
Omx(iEns) = Ex(iEns) - Ex(1)
|
||||
Omc(iEns) = Ec(iEns) - Ec(1)
|
||||
Omxc(iEns) = Exc(iEns) - Exc(1)
|
||||
|
||||
Omaux(iEns) = Eaux(iEns) - Eaux(1)
|
||||
|
||||
OmxDD(iEns) = ExDD(iEns) - ExDD(1)
|
||||
OmcDD(iEns) = EcDD(iEns) - EcDD(1)
|
||||
OmxcDD(iEns) = ExcDD(iEns) - ExcDD(1)
|
||||
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Dump results
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call print_restricted_individual_energy(nEns,ENuc,Ew,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
|
||||
Eaux(:),ExDD(:),EcDD(:),ExcDD(:),E(:), &
|
||||
Om(:),Omx(:),Omc(:),Omxc(:),Omaux,OmxDD(:),OmcDD(:),OmxcDD(:))
|
||||
|
||||
end subroutine restricted_individual_energy
|
||||
@ -1,46 +0,0 @@
|
||||
subroutine restricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
|
||||
|
||||
! Compute the correlation LDA 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)
|
||||
|
||||
! Local variables
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec(nEns)
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('W38')
|
||||
|
||||
Ec(:) = 0d0
|
||||
|
||||
case ('VWN5')
|
||||
|
||||
Ec(:) = 0d0
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),Ec(:))
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA correlation functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_correlation_derivative_discontinuity
|
||||
@ -1,47 +0,0 @@
|
||||
subroutine restricted_lda_correlation_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,Ec)
|
||||
|
||||
! Select LDA correlation functional
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
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) :: rho(nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ec
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
! Hartree-Fock
|
||||
|
||||
case ('HF')
|
||||
|
||||
Ec = 0d0
|
||||
|
||||
case ('VWN5')
|
||||
|
||||
call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),Ec)
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_correlation_energy(LDA_centered,nEns,wEns(:),nGrid,weight(:),rho(:),Ec)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA correlation functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_correlation_energy
|
||||
@ -1,46 +0,0 @@
|
||||
subroutine restricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec)
|
||||
|
||||
! Compute LDA correlation energy for individual states
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
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) :: rho(nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ec
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
||||
|
||||
case ('VWN5')
|
||||
|
||||
call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ec)
|
||||
|
||||
! Marut-Fromager-Loos weight-dependent correlation functional
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_correlation_individual_energy(LDA_centered,nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ec)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA correlation functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_correlation_individual_energy
|
||||
@ -1,49 +0,0 @@
|
||||
subroutine restricted_lda_correlation_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
|
||||
|
||||
! Select LDA correlation potential
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
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) :: rho(nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fc(nBas,nBas)
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
! Hartree-Fock
|
||||
|
||||
case ('HF')
|
||||
|
||||
Fc(:,:) = 0d0
|
||||
|
||||
case ('VWN5')
|
||||
|
||||
call RVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_correlation_potential(LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA correlation functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_correlation_potential
|
||||
@ -1,51 +0,0 @@
|
||||
subroutine restricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,ExDD,Cx_choice)
|
||||
|
||||
! Compute the exchange LDA 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)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Local variables
|
||||
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: ExDD(nEns)
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
|
||||
|
||||
case ('CC')
|
||||
|
||||
call RCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:),Cx_choice)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange derivative discontinuity not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_exchange_derivative_discontinuity
|
||||
@ -1,48 +0,0 @@
|
||||
subroutine restricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice)
|
||||
|
||||
! Select LDA exchange functional
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
|
||||
call RS51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_exchange_energy(LDA_centered,nEns,wEns,nGrid,weight,rho,Ex)
|
||||
|
||||
case ('CC')
|
||||
|
||||
call RCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA restricted exchange functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_exchange_energy
|
||||
@ -1,49 +0,0 @@
|
||||
subroutine restricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex,Cx_choice)
|
||||
|
||||
! Compute LDA exchange energy for individual states
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: rho(nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: Ex
|
||||
|
||||
! Select correlation functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
|
||||
call RS51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_exchange_individual_energy(LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ex)
|
||||
|
||||
case ('CC')
|
||||
|
||||
call RCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex,Cx_choice)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange individual energy not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_exchange_individual_energy
|
||||
@ -1,51 +0,0 @@
|
||||
subroutine restricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
|
||||
|
||||
! Select LDA correlation potential
|
||||
|
||||
implicit none
|
||||
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
double precision,intent(in) :: aCC_w2(3)
|
||||
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) :: rho(nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Fx(nBas,nBas)
|
||||
|
||||
! Select exchange functional
|
||||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
|
||||
call RS51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case ('MFL20')
|
||||
|
||||
call RMFL20_lda_exchange_potential(LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case ('CC')
|
||||
|
||||
call RCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
|
||||
|
||||
case default
|
||||
|
||||
call print_warning('!!! LDA exchange functional not available !!!')
|
||||
stop
|
||||
|
||||
end select
|
||||
|
||||
end subroutine restricted_lda_exchange_potential
|
||||
Loading…
Reference in New Issue
Block a user