mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
more clean up
This commit is contained in:
parent
c711a7e216
commit
f00215d9ad
@ -1,150 +0,0 @@
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subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,aCC_w1,aCC_w2,nGrid,weight, &
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maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,&
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c,occnum,Cx_choice)
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! Perform restricted Kohn-Sham calculation for ensembles
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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) :: x_rung,c_rung
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character(len=12),intent(in) :: x_DFA,c_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) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(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) :: maxSCF,max_diis,guess_type
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double precision,intent(in) :: thresh
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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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integer,intent(in) :: nO,nV
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: occnum(nBas,nspin,nEns)
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integer,intent(in) :: Cx_choice
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double precision,intent(out) :: c(nBas,nBas)
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! Local variables
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integer :: iEns
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double precision :: Ew(nEnS)
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double precision :: wLIM(nEns)
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double precision :: Om(nEns)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'* Linear-interpolation method *'
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write(*,*)'* for excitation energies *'
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write(*,*)'************************************************'
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write(*,*)
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! Initializatio
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Ew(:) = 0d0
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Om(:) = 0d0
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!------------------------------------------------------------------------
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! Zero-weight calculation
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!------------------------------------------------------------------------
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write(*,'(A40)') '*************************************************'
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write(*,'(A40)') ' ZERO-WEIGHT CALCULATION '
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write(*,'(A40)') '*************************************************'
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wLIM(1) = 1d0
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wLIM(2) = 0d0
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wLIM(3) = 0d0
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do iEns=1,nEns
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write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wLIM(iEns)
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end do
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew(1),c,occnum,Cx_choice)
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!------------------------------------------------------------------------
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! Equiensemble calculation
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!------------------------------------------------------------------------
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write(*,'(A40)') '*************************************************'
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write(*,'(A40)') ' TWO-STATE EQUI-WEIGHT CALCULATION '
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write(*,'(A40)') '*************************************************'
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wLIM(1) = 0.5d0
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wLIM(2) = 0.0d0
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wLIM(3) = 0.5d0
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do iEns=1,nEns
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write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wLIM(iEns)
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end do
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew(2),c,occnum,Cx_choice)
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!------------------------------------------------------------------------
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! Equiensemble calculation
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!------------------------------------------------------------------------
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write(*,'(A40)') '*************************************************'
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write(*,'(A40)') ' THREE-STATE EQUI-WEIGHT CALCULATION '
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write(*,'(A40)') '*************************************************'
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wLIM(1) = 1d0/3d0
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wLIM(2) = 1d0/3d0
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wLIM(3) = 1d0/3d0
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do iEns=1,nEns
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write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wLIM(iEns)
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end do
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write(*,'(A40)') '*************************************************'
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write(*,*)
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! call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh, &
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! max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew(3),c,occnum,Cx_choice)
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!------------------------------------------------------------------------
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! LIM excitation energies
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!------------------------------------------------------------------------
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Om(2) = 2d0*(Ew(2) - Ew(1))
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! Om(3) = 3d0*(Ew(3) - Ew(2)) + 0.5d0*Om(2)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' LINEAR INTERPOLATION METHOD EXCITATION ENERGIES '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy #1 ',Ew(1),' au'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy #2 ',Ew(2),' au'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy #3 ',Ew(3),' au'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au'
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end do
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write(*,*)
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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end subroutine LIM_RKS
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@ -1,148 +0,0 @@
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subroutine MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,&
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nO,nV,S,T,V,Hc,ERI,X,ENuc,c,occnum,Cx_choice)
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! Perform restricted Kohn-Sham calculation for ensembles
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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) :: x_rung,c_rung
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character(len=12),intent(in) :: x_DFA,c_DFA
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logical,intent(in) :: LDA_centered
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integer,intent(in) :: 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) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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integer,intent(in) :: maxSCF,max_diis,guess_type
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double precision,intent(in) :: thresh
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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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integer,intent(in) :: nO,nV
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: occnum(nBas,nspin,nEns)
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integer,intent(in) :: Cx_choice
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double precision,intent(out) :: c(nBas,nBas)
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! Local variables
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integer :: iEns
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double precision :: Ew(nEns)
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double precision :: wMOM(nEns)
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double precision :: Om(nEns)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'* Maximum Overlao method *'
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write(*,*)'* for excitation energies *'
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write(*,*)'************************************************'
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write(*,*)
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! Initialization
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Ew(:) = 0d0
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Om(:) = 0d0
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!------------------------------------------------------------------------
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! Zero-weight calculation
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!------------------------------------------------------------------------
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write(*,'(A40)') '*************************************************'
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write(*,'(A40)') ' STATE-SPECIFIC CALCULATION #1 '
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write(*,'(A40)') '*************************************************'
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wMOM(1) = 1d0
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wMOM(2) = 0d0
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wMOM(3) = 0d0
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do iEns=1,nEns
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write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wMOM(iEns)
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end do
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew(1),c,occnum,Cx_choice)
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!------------------------------------------------------------------------
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! Equiensemble calculation
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!------------------------------------------------------------------------
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write(*,'(A40)') '*************************************************'
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write(*,'(A40)') ' STATE-SPECIFIC CALCULATION #2 '
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write(*,'(A40)') '*************************************************'
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wMOM(1) = 0d0
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wMOM(2) = 1d0
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wMOM(3) = 0d0
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do iEns=1,nEns
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write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wMOM(iEns)
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end do
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write(*,'(A40)') '*************************************************'
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write(*,*)
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! call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh, &
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! max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew(2),c,occnum,Cx_choice)
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!------------------------------------------------------------------------
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! Equiensemble calculation
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!------------------------------------------------------------------------
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write(*,'(A40)') '*************************************************'
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write(*,'(A40)') ' STATE-SPECIFIC CALCULATION #3 '
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write(*,'(A40)') '*************************************************'
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wMOM(1) = 0d0
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wMOM(2) = 0d0
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wMOM(3) = 1.0d0
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do iEns=1,nEns
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write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wMOM(iEns)
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end do
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write(*,'(A40)') '*************************************************'
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write(*,*)
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call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wMOM,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew(3),c,occnum,Cx_choice)
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!------------------------------------------------------------------------
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! MOM excitation energies
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!------------------------------------------------------------------------
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Om(:) = Ew(:) - Ew(1)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' MAXIMUM OVERLAP METHOD EXCITATION ENERGIES '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy #1 ',Ew(1),' au'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy #2 ',Ew(2),' au'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy #3 ',Ew(3),' au'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au'
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end do
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write(*,*)
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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end subroutine MOM_RKS
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@ -147,80 +147,6 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
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allocate(AO(nBas,nGrid),dAO(ncart,nBas,nGrid))
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allocate(AO(nBas,nGrid),dAO(ncart,nBas,nGrid))
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call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
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call AO_values_grid(nBas,nShell,CenterShell,TotAngMomShell,KShell,DShell,ExpShell,nGrid,root,AO,dAO)
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LDA_centered = .true.
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!------------------------------------------------------------------------
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! Compute GOK-RKS energy
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!------------------------------------------------------------------------
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! if(method == 'GOK-RKS') then
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! call cpu_time(start_KS)
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! call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
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! maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,nO(1),nV(1), &
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! S,T,V,Hc,ERI,X,ENuc,Ew,c,occnum,Cx_choice)
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! call cpu_time(end_KS)
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! t_KS = end_KS - start_KS
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! write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GOK-RKS = ',t_KS,' seconds'
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! write(*,*)
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!end if
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!------------------------------------------------------------------------
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! Compute LIM excitation energies
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!------------------------------------------------------------------------
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! if(method == 'LIM-RKS') then
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|
||||||
! call cpu_time(start_KS)
|
|
||||||
! call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight(:), &
|
|
||||||
! aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
|
|
||||||
! S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,c(:,:),occnum,Cx_choice,doNcentered)
|
|
||||||
! call cpu_time(end_KS)
|
|
||||||
|
|
||||||
! t_KS = end_KS - start_KS
|
|
||||||
! write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for LIM-RKS = ',t_KS,' seconds'
|
|
||||||
! write(*,*)
|
|
||||||
|
|
||||||
! end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute MOM excitation energies
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
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||||||
! if(method == 'MOM-RKS') then
|
|
||||||
|
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||||||
! call cpu_time(start_KS)
|
|
||||||
! call MOM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight(:), &
|
|
||||||
! aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
|
|
||||||
! S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,c(:,:),occnum,Cx_choice,doNcentered)
|
|
||||||
! call cpu_time(end_KS)
|
|
||||||
|
|
||||||
! t_KS = end_KS - start_KS
|
|
||||||
! write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MOM-RKS = ',t_KS,' seconds'
|
|
||||||
! write(*,*)
|
|
||||||
|
|
||||||
! end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Compute GOK-UKS energy (BROKEN)
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
! if(method == 'GOK-UKS') then
|
|
||||||
|
|
||||||
! call cpu_time(start_KS)
|
|
||||||
! call GOK_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),aCC_w1,aCC_w2,maxSCF,thresh,max_diis,guess_type, &
|
|
||||||
! nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,occnum, &
|
|
||||||
! Cx_choice,doNcentered)
|
|
||||||
! call cpu_time(end_KS)
|
|
||||||
|
|
||||||
! t_KS = end_KS - start_KS
|
|
||||||
! write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UKS = ',t_KS,' seconds'
|
|
||||||
! write(*,*)
|
|
||||||
|
|
||||||
! end if
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Compute UKS energy
|
! Compute UKS energy
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|||||||
@ -1,25 +0,0 @@
|
|||||||
subroutine 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 fock_exchange_energy
|
|
||||||
@ -1,75 +0,0 @@
|
|||||||
subroutine print_RKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
|
|
||||||
|
|
||||||
! Print one- and two-electron energies and other stuff for KS calculation
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
include 'parameters.h'
|
|
||||||
|
|
||||||
integer,intent(in) :: nBas
|
|
||||||
integer,intent(in) :: nO
|
|
||||||
double precision,intent(in) :: eps(nBas)
|
|
||||||
double precision,intent(in) :: c(nBas,nBas)
|
|
||||||
double precision,intent(in) :: ENuc
|
|
||||||
double precision,intent(in) :: ET
|
|
||||||
double precision,intent(in) :: EV
|
|
||||||
double precision,intent(in) :: EJ
|
|
||||||
double precision,intent(in) :: Ex
|
|
||||||
double precision,intent(in) :: Ec
|
|
||||||
double precision,intent(in) :: Ew
|
|
||||||
|
|
||||||
integer :: HOMO
|
|
||||||
integer :: LUMO
|
|
||||||
double precision :: Gap
|
|
||||||
|
|
||||||
! HOMO, LUMO, and Gap
|
|
||||||
|
|
||||||
HOMO = nO
|
|
||||||
|
|
||||||
LUMO = HOMO + 1
|
|
||||||
|
|
||||||
Gap = eps(LUMO) - eps(HOMO)
|
|
||||||
|
|
||||||
! Dump results
|
|
||||||
|
|
||||||
|
|
||||||
write(*,*)
|
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
|
||||||
write(*,'(A40)') ' Summary '
|
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
|
||||||
write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
|
|
||||||
write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
|
|
||||||
write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
|
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
|
||||||
write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex + Ec,' au'
|
|
||||||
write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au'
|
|
||||||
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
|
|
||||||
write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au'
|
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
|
||||||
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',Ew ,' au'
|
|
||||||
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ', ENuc,' au'
|
|
||||||
write(*,'(A40,1X,F16.10,A3)') ' Kohn-Sham energy: ',Ew + ENuc,' au'
|
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
|
||||||
write(*,'(A40,F13.6,A3)') ' KS HOMO energy:',eps(HOMO),' au'
|
|
||||||
write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',eps(LUMO),' au'
|
|
||||||
write(*,'(A40,F13.6,A3)') ' KS HOMO-LUMO gap:',Gap ,' au'
|
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
|
||||||
write(*,'(A40,F13.6,A3)') ' KS HOMO energy:',eps(HOMO)*HatoeV,' eV'
|
|
||||||
write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',eps(LUMO)*HatoeV,' eV'
|
|
||||||
write(*,'(A40,F13.6,A3)') ' KS HOMO-LUMO gap:',Gap *HatoeV,' eV'
|
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
! Print results
|
|
||||||
|
|
||||||
write(*,'(A50)') '-----------------------------------------'
|
|
||||||
write(*,'(A50)') ' Kohn-Sham orbital coefficients '
|
|
||||||
write(*,'(A50)') '-----------------------------------------'
|
|
||||||
call matout(nBas,nBas,c(:,:))
|
|
||||||
write(*,*)
|
|
||||||
write(*,'(A50)') '---------------------------------------'
|
|
||||||
write(*,'(A50)') ' Kohn-Sham orbital energies '
|
|
||||||
write(*,'(A50)') '---------------------------------------'
|
|
||||||
call matout(nBas,1,eps(:))
|
|
||||||
write(*,*)
|
|
||||||
|
|
||||||
end subroutine print_RKS
|
|
||||||
Loading…
Reference in New Issue
Block a user