mirror of https://github.com/pfloos/quack
4-state eDFT
This commit is contained in:
parent
494204113b
commit
20281b2c8d
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@ -15,7 +15,7 @@
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# Hybrid = 4: HF,B3LYP,PBE
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1 VWN5
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# quadrature grid SG-n
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1
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0
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# Number of states in ensemble (nEns)
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4
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# occupation numbers
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@ -31,7 +31,7 @@
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1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.25 0.25 0.25
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0.00 0.00 0.00
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# N-centered?
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T
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# Parameters for CC weight-dependent exchange functional
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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T F F F
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F F T F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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T F F F F
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F F F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -52,7 +52,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
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character(len=8) :: method
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integer :: x_rung,c_rung
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character(len=12) :: x_DFA ,c_DFA
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integer :: x_DFA,c_DFA
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logical :: LDA_centered = .true.
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integer :: SGn
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@ -80,6 +80,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
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integer :: i,vmajor,vminor,vmicro
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integer :: iBas,iEns,ispin
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integer :: icart,iGrid
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! Output variables
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@ -118,14 +119,32 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
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!------------------------------------------------------------------------
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! Construct quadrature grid
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!------------------------------------------------------------------------
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call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
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if(SGn == -1) then
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write(*,*) '*** Quadrature grid on atomic sites ! ***'
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write(*,*)
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nGrid = nNuc
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allocate(root(ncart,nGrid),weight(nGrid))
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call allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid)
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do icart=1,ncart
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do iGrid=1,nGrid
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root(icart,iGrid) = rNuc(iGrid,icart)
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end do
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end do
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weight(:) = 1d0
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allocate(root(ncart,nGrid),weight(nGrid))
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else
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call build_grid(nNuc,ZNuc,rNuc,max_ang_mom,min_exponent,max_exponent, &
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radial_precision,nRad,nAng,nGrid,weight,root)
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call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
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call allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid)
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allocate(root(ncart,nGrid),weight(nGrid))
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call build_grid(nNuc,ZNuc,rNuc,max_ang_mom,min_exponent,max_exponent, &
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radial_precision,nRad,nAng,nGrid,weight,root)
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end if
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!------------------------------------------------------------------------
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! Calculate AO values at grid points
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@ -9,7 +9,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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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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integer,intent(in) :: x_DFA,c_DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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double precision,intent(in) :: aCC_w1(3)
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@ -108,21 +108,21 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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! Select rung for exchange
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write(*,*)
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write(*,*) '*******************************************************************'
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write(*,*) '* Exchange rung *'
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write(*,*) '*******************************************************************'
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! write(*,*)
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! write(*,*) '*******************************************************************'
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! write(*,*) '* Exchange rung *'
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! write(*,*) '*******************************************************************'
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call select_rung(x_rung,x_DFA)
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! call select_rung(x_rung,x_DFA)
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! Select rung for correlation
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write(*,*)
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write(*,*) '*******************************************************************'
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write(*,*) '* Correlation rung *'
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write(*,*) '*******************************************************************'
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! write(*,*)
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! write(*,*) '*******************************************************************'
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! write(*,*) '* Correlation rung *'
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! write(*,*) '*******************************************************************'
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call select_rung(c_rung,c_DFA)
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! call select_rung(c_rung,c_DFA)
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! Overall rung
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@ -17,12 +17,13 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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integer :: iParam
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character(len=1) :: answer
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double precision,allocatable :: nEl(:)
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character(len=12) :: x_func,c_func
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! Output variables
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character(len=8),intent(out) :: method
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integer,intent(out) :: x_rung,c_rung
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character(len=12),intent(out) :: x_DFA,c_DFA
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integer,intent(out) :: x_DFA,c_DFA
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integer,intent(out) :: SGn
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integer,intent(out) :: nEns
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logical,intent(out) :: doNcentered
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@ -42,8 +43,8 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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method = 'eDFT-UKS'
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x_rung = 1
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c_rung = 1
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x_DFA = 'S51'
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c_DFA = 'VWN5'
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x_DFA = 1
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c_DFA = 1
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SGn = 0
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wEns(:) = 0d0
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@ -52,7 +53,9 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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read(1,*)
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read(1,*) method
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! EXCHANGE: read rung of Jacob's ladder
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!---------------------------------------!
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! EXCHANGE: read rung of Jacob's ladder !
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!---------------------------------------!
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read(1,*)
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read(1,*)
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@ -60,9 +63,124 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*) x_rung,x_DFA
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read(1,*) x_rung,x_func
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! CORRELATION: read rung of Jacob's ladder
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select case (x_rung) ! exchange functionals
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case (0) ! Hartree
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select case (x_func)
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case ('H')
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x_DFA = 1
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case default
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call print_warning('!!! Hartree exchange functional not available !!!')
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stop
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end select
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case (1) ! LDA
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select case (x_func)
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case ('S51')
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x_DFA = 1
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case ('CC-S51')
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x_DFA = 2
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case default
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call print_warning('!!! LDA exchange functional not available !!!')
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stop
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end select
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case (2) ! GGA
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select case (x_func)
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case ('G96')
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x_DFA = 1
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case ('B88')
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x_DFA = 2
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case ('PBE')
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x_DFA = 3
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case default
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call print_warning('!!! GGA exchange functional not available !!!')
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stop
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end select
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case (3) ! MGGA
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select case (x_func)
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case default
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call print_warning('!!! MGGA exchange functional not available !!!')
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stop
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end select
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case (4) ! Hybrid
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select case (x_func)
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case ('HF')
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x_DFA = 1
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case ('B3LYP')
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x_DFA = 2
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case ('BHHLYP')
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x_DFA = 3
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case ('PBE')
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x_DFA = 4
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case default
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call print_warning('!!! Hybrid exchange functional not available !!!')
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stop
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end select
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case default
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call print_warning('!!! Exchange rung not available !!!')
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stop
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end select
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! Select rung for exchange
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write(*,*)
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write(*,*) '*******************************************************************'
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write(*,*) '* Exchange rung *'
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write(*,*) '*******************************************************************'
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call select_rung(x_rung,x_func)
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!------------------------------------------!
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! CORRELATION: read rung of Jacob's ladder !
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!------------------------------------------!
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read(1,*)
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read(1,*)
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@ -70,7 +188,128 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*) c_rung,c_DFA
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read(1,*) c_rung,c_func
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select case (c_rung) ! correlation functionals
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case (0) ! Hartree
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select case (c_func)
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case ('H')
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c_DFA = 1
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case default
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call print_warning('!!! Hartree correlation functional not available !!!')
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stop
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end select
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case (1) ! LDA
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select case (c_func)
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case ('W38')
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c_DFA = 1
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case ('PW92')
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c_DFA = 2
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case ('VWN3')
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c_DFA = 3
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case ('VWN5')
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c_DFA = 4
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case ('eVWN5')
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c_DFA = 5
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case default
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call print_warning('!!! LDA correlation functional not available !!!')
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stop
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end select
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case (2) ! GGA
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select case (c_func)
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case ('LYP')
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c_DFA = 1
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case ('PBE')
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c_DFA = 2
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case default
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call print_warning('!!! GGA correlation functional not available !!!')
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stop
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end select
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case (3) ! MGGA
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select case (c_func)
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case default
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call print_warning('!!! MGGA correlation functional not available !!!')
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stop
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end select
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case (4) ! Hybrid
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select case (c_func)
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case ('HF')
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c_DFA = 1
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case ('B3LYP')
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c_DFA = 2
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case ('BHHLYP')
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c_DFA = 3
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case ('PBE')
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c_DFA = 4
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case default
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call print_warning('!!! Hybrid correlation functional not available !!!')
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stop
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end select
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case default
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call print_warning('!!! Correlation rung not available !!!')
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stop
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end select
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! Select rung for correlation
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write(*,*)
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write(*,*) '*******************************************************************'
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write(*,*) '* Correlation rung *'
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write(*,*) '*******************************************************************'
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call select_rung(c_rung,c_func)
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! Read SG-n grid
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@ -8,7 +8,7 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
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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) :: 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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@ -8,7 +8,7 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
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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) :: 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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@ -9,7 +9,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
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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) :: 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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@ -8,7 +8,7 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB
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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) :: 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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@ -9,7 +9,7 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
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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) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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double precision,intent(in) :: aCC_w1(3)
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@ -9,7 +9,7 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,a
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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) :: 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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@ -9,7 +9,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
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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) :: 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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@ -9,7 +9,7 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w
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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) :: DFA
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logical,intent(in) :: LDA_centered
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integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,n
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -26,11 +26,11 @@ subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,n
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('LYP')
|
||||
case (1)
|
||||
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
case ('PBE')
|
||||
case (2)
|
||||
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -26,11 +26,11 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('LYP')
|
||||
case (1)
|
||||
|
||||
call ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
|
||||
|
||||
case ('PBE')
|
||||
case (2)
|
||||
|
||||
call UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -28,11 +28,11 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('LYP')
|
||||
case (1)
|
||||
|
||||
call ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
case ('PBE')
|
||||
case (2)
|
||||
|
||||
call UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGri
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -26,15 +26,15 @@ subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGri
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('G96')
|
||||
case (1)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('B88')
|
||||
case (2)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('PBE')
|
||||
case (3)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
|
|
|
|||
|
|
@ -8,13 +8,13 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,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)
|
||||
double precision,intent(in) :: drho(ncart,nGrid)
|
||||
|
||||
! Output variables
|
||||
|
||||
|
|
@ -22,15 +22,15 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('G96')
|
||||
case (1)
|
||||
|
||||
call UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case ('B88')
|
||||
case (2)
|
||||
|
||||
call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
case ('PBE')
|
||||
case (3)
|
||||
|
||||
call UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weigh
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -26,15 +26,15 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('G96')
|
||||
case (1)
|
||||
|
||||
call UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case ('B88')
|
||||
case (2)
|
||||
|
||||
call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
case ('PBE')
|
||||
case (3)
|
||||
|
||||
call UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEn
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -26,15 +26,15 @@ subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEn
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('HF')
|
||||
case (1)
|
||||
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
case ('LYP')
|
||||
case (2)
|
||||
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
case ('PBE')
|
||||
case (3)
|
||||
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -27,26 +27,26 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case('HF')
|
||||
case(1)
|
||||
|
||||
Ec(:) = 0d0
|
||||
|
||||
case('B3LYP')
|
||||
case(2)
|
||||
|
||||
aC = 0.81d0
|
||||
|
||||
call unrestricted_lda_correlation_energy('VWN3 ',nEns,wEns,nGrid,weight,rho,EcLDA)
|
||||
call unrestricted_gga_correlation_energy('LYP ',nEns,wEns,nGrid,weight,rho,drho,EcGGA)
|
||||
call unrestricted_lda_correlation_energy(3,nEns,wEns,nGrid,weight,rho,EcLDA)
|
||||
call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,EcGGA)
|
||||
|
||||
Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:))
|
||||
|
||||
case('BHHLYP')
|
||||
case(3)
|
||||
|
||||
call unrestricted_gga_correlation_energy('LYP ',nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
case('PBE')
|
||||
case(4)
|
||||
|
||||
call unrestricted_gga_correlation_energy('PBE ',nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
call unrestricted_gga_correlation_energy(2,nEns,wEns,nGrid,weight,rho,drho,Ec)
|
||||
|
||||
case default
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -32,32 +32,32 @@ subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case('HF')
|
||||
case(1)
|
||||
|
||||
Fc(:,:,:) = 0d0
|
||||
|
||||
case('B3LYP')
|
||||
case(2)
|
||||
|
||||
allocate(FcLDA(nBas,nBas,nspin),FcGGA(nBas,nBas,nspin))
|
||||
|
||||
aC = 0.81d0
|
||||
|
||||
call unrestricted_lda_correlation_potential('VWN3 ',nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
|
||||
call unrestricted_gga_correlation_potential('LYP ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
|
||||
call unrestricted_lda_correlation_potential(3,nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA)
|
||||
call unrestricted_gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA)
|
||||
|
||||
Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
|
||||
|
||||
case('BHHLYP')
|
||||
case(3)
|
||||
|
||||
allocate(FcGGA(nBas,nBas,nspin))
|
||||
|
||||
call unrestricted_gga_correlation_potential('LYP ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
call unrestricted_gga_correlation_potential(1,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
case('PBE')
|
||||
case(4)
|
||||
|
||||
allocate(FcGGA(nBas,nBas,nspin))
|
||||
|
||||
call unrestricted_gga_correlation_potential('PBE ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
call unrestricted_gga_correlation_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
|
||||
|
||||
case default
|
||||
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@ subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,a
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
|
|
@ -32,15 +32,15 @@ subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,a
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('HF')
|
||||
case (1)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('B3')
|
||||
case (2)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('PBE')
|
||||
case (3)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
|
|
@ -34,34 +34,34 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('HF')
|
||||
case (1)
|
||||
|
||||
call unrestricted_fock_exchange_energy(nBas,P,FxHF,Ex)
|
||||
|
||||
case ('B3LYP')
|
||||
case (2)
|
||||
|
||||
a0 = 0.20d0
|
||||
aX = 0.72d0
|
||||
|
||||
call unrestricted_lda_exchange_energy('S51 ',LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
|
||||
call unrestricted_lda_exchange_energy(1,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
|
||||
rho,ExLDA,Cx_choice)
|
||||
call unrestricted_gga_exchange_energy('B88 ',nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
|
||||
Ex = ExLDA &
|
||||
+ a0*(ExHF - ExLDA) &
|
||||
+ aX*(ExGGA - ExLDA)
|
||||
|
||||
case ('BHHLYP')
|
||||
case (3)
|
||||
|
||||
call unrestricted_gga_exchange_energy('B88 ',nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
|
||||
Ex = 0.5d0*ExHF + 0.5d0*ExGGA
|
||||
|
||||
case ('PBE')
|
||||
case (4)
|
||||
|
||||
call unrestricted_gga_exchange_energy('PBE ',nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call unrestricted_gga_exchange_energy(3,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
|
||||
call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)
|
||||
|
||||
Ex = 0.25d0*ExHF + 0.75d0*ExGGA
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
|
|
@ -38,12 +38,12 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case('HF')
|
||||
case(1)
|
||||
|
||||
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)
|
||||
Fx(:,:) = FxHF(:,:)
|
||||
|
||||
case('B3LYP')
|
||||
case(2)
|
||||
|
||||
allocate(FxLDA(nBas,nBas),FxGGA(nBas,nBas))
|
||||
|
||||
|
|
@ -59,7 +59,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
|
|||
+ a0*(FxHF(:,:) - FxLDA(:,:)) &
|
||||
+ aX*(FxGGA(:,:) - FxLDA(:,:))
|
||||
|
||||
case('BHHLYP')
|
||||
case(3)
|
||||
|
||||
allocate(FxGGA(nBas,nBas))
|
||||
|
||||
|
|
@ -68,7 +68,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
|
|||
|
||||
Fx(:,:) = 0.5d0*FxHF(:,:) + 0.5d0*FxGGA(:,:)
|
||||
|
||||
case('PBE')
|
||||
case(4)
|
||||
|
||||
allocate(FxGGA(nBas,nBas))
|
||||
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||
! Input variables
|
||||
|
||||
integer,intent(in) :: x_rung,c_rung
|
||||
character(len=12),intent(in) :: x_DFA,c_DFA
|
||||
integer,intent(in) :: x_DFA,c_DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
|
|
@ -212,7 +212,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||
|
||||
do iEns=1,nEns
|
||||
call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
|
||||
rhow,drhow,rho(:,:,iEns),drho(:,:,:,iEns),kappa(iEns),Ec(:,iEns))
|
||||
rhow,drhow,rho(:,:,iEns),drho(:,:,:,iEns),doNcentered,kappa(iEns),Ec(:,iEns))
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,n
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -26,15 +26,19 @@ subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,n
|
|||
|
||||
select case (DFA)
|
||||
|
||||
! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
|
||||
|
||||
case ('W38')
|
||||
case (1)
|
||||
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
||||
case (2)
|
||||
|
||||
case ('VWN5')
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
case (3)
|
||||
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
case (4)
|
||||
|
||||
Ec(:,:) = 0d0
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -24,27 +24,23 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
|
|||
|
||||
! Hartree-Fock
|
||||
|
||||
case ('HF')
|
||||
|
||||
Ec(:) = 0d0
|
||||
|
||||
case ('W38')
|
||||
case (1)
|
||||
|
||||
call UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
case ('PW92')
|
||||
case (2)
|
||||
|
||||
call UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
case ('VWN3')
|
||||
case (3)
|
||||
|
||||
call UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
case ('VWN5')
|
||||
case (4)
|
||||
|
||||
call UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
case ('C16')
|
||||
case (5)
|
||||
|
||||
call UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
|
||||
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
|
|||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -27,13 +27,11 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
|
|||
|
||||
select case (DFA)
|
||||
|
||||
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
|
||||
|
||||
case ('VWN3')
|
||||
case (3)
|
||||
|
||||
call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
|
||||
|
||||
case ('VWN5')
|
||||
case (4)
|
||||
|
||||
call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ include 'parameters.h'
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
@ -26,27 +26,23 @@ include 'parameters.h'
|
|||
|
||||
! Hartree-Fock
|
||||
|
||||
case ('HF')
|
||||
|
||||
Fc(:,:,:) = 0d0
|
||||
|
||||
case ('W38')
|
||||
case (1)
|
||||
|
||||
call UW38_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
case ('PW92')
|
||||
case (2)
|
||||
|
||||
call UPW92_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
case ('VWN3')
|
||||
case (3)
|
||||
|
||||
call UVWN3_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
case ('VWN5')
|
||||
case (4)
|
||||
|
||||
call UVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
case ('C16')
|
||||
case (5)
|
||||
|
||||
call UC16_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
|
||||
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
|
|
@ -32,11 +32,11 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
case (1)
|
||||
|
||||
ExDD(:) = 0d0
|
||||
|
||||
case ('CC')
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),&
|
||||
Cx_choice,doNcentered,kappa,ExDD(:))
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
logical,intent(in) :: LDA_centered
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
|
|
@ -26,11 +26,11 @@ subroutine unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aC
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
case (1)
|
||||
|
||||
call US51_lda_exchange_energy(nGrid,weight,rho,Ex)
|
||||
|
||||
case ('CC')
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex,Cx_choice)
|
||||
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
|
|||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
|
|
@ -31,11 +31,11 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
case (1)
|
||||
|
||||
call US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ex)
|
||||
|
||||
case ('CC')
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,&
|
||||
Cx_choice,doNcentered,kappa,Ex)
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1
|
|||
! Input variables
|
||||
|
||||
logical,intent(in) :: LDA_centered
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
double precision,intent(in) :: aCC_w1(3)
|
||||
|
|
@ -29,11 +29,11 @@ subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1
|
|||
|
||||
select case (DFA)
|
||||
|
||||
case ('S51')
|
||||
case (1)
|
||||
|
||||
call US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
case ('CC')
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
|
||||
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,d
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nB
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGr
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@ subroutine unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weig
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@ subroutine unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,
|
|||
|
||||
! Input variables
|
||||
|
||||
character(len=12),intent(in) :: DFA
|
||||
integer,intent(in) :: DFA
|
||||
integer,intent(in) :: nEns
|
||||
double precision,intent(in) :: wEns(nEns)
|
||||
integer,intent(in) :: nGrid
|
||||
|
|
|
|||
Loading…
Reference in New Issue