mirror of https://github.com/pfloos/quack
210 lines
5.5 KiB
Fortran
210 lines
5.5 KiB
Fortran
subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
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reg_MP, &
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maxSCF_CC,thresh_CC,max_diis_CC, &
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TDA,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,max_diis_GF,lin_GF,eta_GF,renorm_GF,reg_GF, &
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maxSCF_GW,thresh_GW,max_diis_GW,lin_GW,eta_GW,reg_GW,TDA_W, &
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maxSCF_GT,thresh_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
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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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integer,intent(out) :: max_diis_HF
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integer,intent(out) :: guess_type
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double precision,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) :: dosearch
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logical,intent(out) :: reg_MP
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integer,intent(out) :: maxSCF_CC
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double precision,intent(out) :: thresh_CC
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integer,intent(out) :: max_diis_CC
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logical,intent(out) :: TDA
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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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integer,intent(out) :: max_diis_GF
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logical,intent(out) :: lin_GF
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integer,intent(out) :: renorm_GF
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double precision,intent(out) :: eta_GF
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logical,intent(out) :: reg_GF
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integer,intent(out) :: maxSCF_GW
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double precision,intent(out) :: thresh_GW
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integer,intent(out) :: max_diis_GW
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logical,intent(out) :: TDA_W
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logical,intent(out) :: lin_GW
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double precision,intent(out) :: eta_GW
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logical,intent(out) :: reg_GW
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integer,intent(out) :: maxSCF_GT
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double precision,intent(out) :: thresh_GT
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integer,intent(out) :: max_diis_GT
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logical,intent(out) :: TDA_T
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logical,intent(out) :: lin_GT
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double precision,intent(out) :: eta_GT
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logical,intent(out) :: reg_GT
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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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! Local variables
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character(len=1) :: ans1,ans2,ans3,ans4,ans5
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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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max_diis_HF = 1
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guess_type = 1
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mix = 0d0
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level_shift = 0d0
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dostab = .false.
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dosearch = .false.
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read(1,*)
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read(1,*) maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,ans1,ans2
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if(ans1 == 'T') dostab = .true.
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if(ans2 == 'T') dosearch = .true.
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! Read MPn options
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reg_MP = .false.
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read(1,*)
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read(1,*) ans1
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if(ans1 == 'T') reg_MP = .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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max_diis_CC = 1
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read(1,*)
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read(1,*) maxSCF_CC,thresh_CC,max_diis_CC
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! Read excited state options
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TDA = .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,*) ans1,ans2,ans3
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if(ans1 == 'T') TDA = .true.
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if(ans2 == 'T') spin_conserved = .true.
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if(ans3 == '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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max_diis_GF = 1
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lin_GF = .false.
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eta_GF = 0d0
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renorm_GF = 0
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reg_GF = .false.
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read(1,*)
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read(1,*) maxSCF_GF,thresh_GF,max_diis_GF,ans1,eta_GF,renorm_GF,ans2
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if(ans1 == 'T') lin_GF = .true.
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if(ans2 == 'T') reg_GF = .true.
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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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max_diis_GW = 1
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lin_GW = .false.
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eta_GW = 0d0
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reg_GW = .false.
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TDA_W = .false.
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read(1,*)
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read(1,*) maxSCF_GW,thresh_GW,max_diis_GW,ans1,eta_GW,ans2,ans3
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if(ans1 == 'T') lin_GW = .true.
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if(ans2 == 'T') TDA_W = .true.
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if(ans3 == 'T') reg_GW = .true.
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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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max_diis_GT = 1
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lin_GT = .false.
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eta_GT = 0d0
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reg_GT = .false.
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TDA_T = .false.
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read(1,*)
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read(1,*) maxSCF_GT,thresh_GT,max_diis_GT,ans1,eta_GT,ans2,ans3
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if(ans1 == 'T') lin_GT = .true.
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if(ans2 == 'T') TDA_T = .true.
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if(ans3 == 'T') reg_GT = .true.
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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,*) ans1,ans2,ans3
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if(ans1 == 'T') doACFDT = .true.
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if(ans2 == 'T') exchange_kernel = .true.
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if(ans3 == '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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read(1,*)
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read(1,*) ans1,ans2,ans3,ans4,ans5
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if(ans1 == 'T') dophBSE = .true.
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if(ans2 == 'T') dophBSE2 = .true.
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if(ans3 == 'T') doppBSE = .true.
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if(ans4 == 'T') dBSE = .true.
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if(ans5 == 'F') dTDA = .false.
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! Close file with options
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close(unit=1)
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end subroutine
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