mirror of
https://github.com/pfloos/quack
synced 2024-10-16 04:51:49 +02:00
247 lines
6.9 KiB
Fortran
247 lines
6.9 KiB
Fortran
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
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regMP, &
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maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
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TDA,singlet,triplet,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, &
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maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,evDyn)
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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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logical,intent(out) :: mix
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double precision,intent(out) :: level_shift
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logical,intent(out) :: dostab
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logical,intent(out) :: regMP
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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) :: TDA
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logical,intent(out) :: singlet
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logical,intent(out) :: triplet
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logical,intent(out) :: spin_conserved
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logical,intent(out) :: spin_flip
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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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logical,intent(out) :: linGF
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integer,intent(out) :: renormGF
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double precision,intent(out) :: eta_GF
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logical,intent(out) :: regGF
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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) :: TDA_W
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logical,intent(out) :: linGW
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double precision,intent(out) :: eta_GW
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logical,intent(out) :: regGW
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integer,intent(out) :: maxSCF_GT
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double precision,intent(out) :: thresh_GT
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logical,intent(out) :: DIIS_GT
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integer,intent(out) :: n_diis_GT
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logical,intent(out) :: TDA_T
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logical,intent(out) :: linGT
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double precision,intent(out) :: eta_GT
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logical,intent(out) :: regGT
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logical,intent(out) :: doACFDT
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logical,intent(out) :: exchange_kernel
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logical,intent(out) :: doXBS
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logical,intent(out) :: dophBSE
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logical,intent(out) :: dophBSE2
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logical,intent(out) :: doppBSE
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logical,intent(out) :: dBSE
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logical,intent(out) :: dTDA
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logical,intent(out) :: evDyn
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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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mix = .false.
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level_shift = 0d0
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dostab = .false.
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read(1,*)
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read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,level_shift,answer3
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if(answer1 == 'T') DIIS_HF = .true.
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if(answer2 == 'T') mix = .true.
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if(answer3 == 'T') dostab = .true.
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if(.not.DIIS_HF) n_diis_HF = 1
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! Read MPn options
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regMP = .false.
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read(1,*)
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read(1,*) answer1
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if(answer1 == 'T') regMP = .true.
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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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TDA = .false.
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singlet = .false.
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triplet = .false.
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spin_conserved = .false.
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spin_flip = .false.
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read(1,*)
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read(1,*) answer1,answer2,answer3,answer4,answer5
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if(answer1 == 'T') TDA = .true.
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if(answer2 == 'T') singlet = .true.
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if(answer3 == 'T') triplet = .true.
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if(answer4 == 'T') spin_conserved = .true.
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if(answer5 == 'T') spin_flip = .true.
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! Read GF 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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linGF = .false.
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eta_GF = 0d0
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renormGF = 0
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regGF = .false.
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read(1,*)
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read(1,*) maxSCF_GF,thresh_GF,answer1,n_diis_GF,answer2,eta_GF,renormGF,answer3
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if(answer1 == 'T') DIIS_GF = .true.
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if(answer2 == 'T') linGF = .true.
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if(answer3 == 'T') regGF = .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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linGW = .false.
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eta_GW = 0d0
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regGW = .false.
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COHSEX = .false.
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TDA_W = .false.
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read(1,*)
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read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, &
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answer3,answer4,answer5
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if(answer1 == 'T') DIIS_GW = .true.
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if(answer2 == 'T') linGW = .true.
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if(answer3 == 'T') COHSEX = .true.
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if(answer4 == 'T') TDA_W = .true.
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if(answer5 == 'T') regGW = .true.
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if(.not.DIIS_GW) n_diis_GW = 1
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! Read GT options
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maxSCF_GT = 64
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thresh_GT = 1d-5
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DIIS_GT = .false.
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n_diis_GT = 5
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linGT = .false.
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eta_GT = 0d0
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regGT = .false.
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TDA_T = .false.
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read(1,*)
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read(1,*) maxSCF_GT,thresh_GT,answer1,n_diis_GT,answer2,eta_GT, &
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answer3,answer4
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if(answer1 == 'T') DIIS_GT = .true.
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if(answer2 == 'T') linGT = .true.
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if(answer3 == 'T') TDA_T = .true.
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if(answer4 == 'T') regGT = .true.
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if(.not.DIIS_GT) n_diis_GT = 1
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! Options for adiabatic connection
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doACFDT = .false.
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exchange_kernel = .false.
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doXBS = .false.
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read(1,*)
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read(1,*) answer1,answer2,answer3
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if(answer1 == 'T') doACFDT = .true.
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if(answer2 == 'T') exchange_kernel = .true.
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if(answer3 == 'T') doXBS = .true.
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! Options for dynamical BSE calculations
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dophBSE = .false.
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dophBSE2 = .false.
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doppBSE = .false.
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dBSE = .false.
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dTDA = .true.
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evDyn = .false.
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read(1,*)
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read(1,*) answer1,answer2,answer3,answer4,answer5,answer6
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if(answer1 == 'T') dophBSE = .true.
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if(answer2 == 'T') dophBSE2 = .true.
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if(answer3 == 'T') doppBSE = .true.
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if(answer4 == 'T') dBSE = .true.
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if(answer5 == 'F') dTDA = .false.
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if(answer6 == 'T') evDyn = .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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