mirror of
https://github.com/pfloos/quack
synced 2024-11-13 01:23:59 +01:00
172 lines
4.5 KiB
Fortran
172 lines
4.5 KiB
Fortran
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subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type, &
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maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
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singlet_manifold,triplet_manifold, &
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,renormalization, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,COHSEX,SOSEX,BSE,TDA,G0W,GW0,linearize, &
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nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
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! Read desired methods
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implicit none
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! Input variables
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integer,intent(out) :: maxSCF_HF
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double precision,intent(out) :: thresh_HF
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logical,intent(out) :: DIIS_HF
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integer,intent(out) :: n_diis_HF
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integer,intent(out) :: guess_type
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integer,intent(out) :: ortho_type
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integer,intent(out) :: maxSCF_CC
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double precision,intent(out) :: thresh_CC
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logical,intent(out) :: DIIS_CC
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integer,intent(out) :: n_diis_CC
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logical,intent(out) :: singlet_manifold
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logical,intent(out) :: triplet_manifold
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integer,intent(out) :: maxSCF_GF
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double precision,intent(out) :: thresh_GF
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logical,intent(out) :: DIIS_GF
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integer,intent(out) :: n_diis_GF
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integer,intent(out) :: renormalization
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integer,intent(out) :: maxSCF_GW
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double precision,intent(out) :: thresh_GW
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logical,intent(out) :: DIIS_GW
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integer,intent(out) :: n_diis_GW
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logical,intent(out) :: COHSEX
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logical,intent(out) :: SOSEX
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logical,intent(out) :: BSE
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logical,intent(out) :: TDA
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logical,intent(out) :: G0W
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logical,intent(out) :: GW0
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logical,intent(out) :: linearize
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integer,intent(out) :: nMC
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integer,intent(out) :: nEq
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integer,intent(out) :: nWalk
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double precision,intent(out) :: dt
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integer,intent(out) :: nPrint
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integer,intent(out) :: iSeed
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logical,intent(out) :: doDrift
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! Local variables
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character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7,answer8
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! Open file with method specification
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open(unit=1,file='input/options')
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! Read HF options
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maxSCF_HF = 64
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thresh_HF = 1d-6
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DIIS_HF = .false.
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n_diis_HF = 5
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guess_type = 1
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ortho_type = 1
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read(1,*)
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read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type
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if(answer1 == 'T') DIIS_HF = .true.
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if(.not.DIIS_HF) n_diis_HF = 1
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! Read MPn options
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read(1,*)
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read(1,*)
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! Read CC options
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maxSCF_CC = 64
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thresh_CC = 1d-5
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DIIS_CC = .false.
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n_diis_CC = 5
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read(1,*)
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read(1,*) maxSCF_CC,thresh_CC,answer1,n_diis_CC
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if(answer1 == 'T') DIIS_CC = .true.
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if(.not.DIIS_CC) n_diis_CC = 1
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! Read excited state options
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singlet_manifold = .false.
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triplet_manifold = .false.
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read(1,*)
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read(1,*) answer1,answer2
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if(answer1 == 'T') singlet_manifold = .true.
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if(answer2 == 'T') triplet_manifold = .true.
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! Read Green function options
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maxSCF_GF = 64
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thresh_GF = 1d-5
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DIIS_GF = .false.
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n_diis_GF = 5
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renormalization = 0
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read(1,*)
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read(1,*) maxSCF_GF,thresh_GW,answer1,n_diis_GF,renormalization
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if(answer1 == 'T') DIIS_GF = .true.
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if(.not.DIIS_GF) n_diis_GF = 1
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! Read GW options
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maxSCF_GW = 64
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thresh_GW = 1d-5
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DIIS_GW = .false.
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n_diis_GW = 5
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COHSEX = .false.
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SOSEX = .false.
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BSE = .false.
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TDA = .false.
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G0W = .false.
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GW0 = .false.
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linearize = .false.
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read(1,*)
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read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
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answer3,answer4,answer5,answer6,answer7,answer8
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if(answer1 == 'T') DIIS_GW = .true.
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if(answer2 == 'T') COHSEX = .true.
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if(answer3 == 'T') SOSEX = .true.
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if(answer4 == 'T') BSE = .true.
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if(answer5 == 'T') TDA = .true.
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if(answer6 == 'T') G0W = .true.
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if(answer7 == 'T') GW0 = .true.
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if(answer8 == 'T') linearize = .true.
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if(.not.DIIS_GW) n_diis_GW = 1
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! Read options for MC-MP2: Monte Carlo steps, number of equilibration steps, number of walkers,
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! Monte Carlo time step, frequency of output results, and seed for random number generator
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nMC = 100000
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nEq = 10000
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nWalk = 10
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dt = 0.3d0
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nPrint = 1000
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iSeed = 0
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doDrift = .false.
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read(1,*)
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read(1,*) nMC,nEq,nWalk,dt,nPrint,iSeed,answer1
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if(answer1 == 'T') doDrift = .true.
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! Close file with options
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close(unit=1)
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end subroutine read_options
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