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quack/src/QuAcK/read_options.f90

268 lines
7.5 KiB
Fortran
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subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
COHSEX,SOSEX,TDA_W,G0W,GW0, &
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, &
BSE,dBSE,dTDA,evDyn, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Read desired methods
implicit none
! Input variables
integer,intent(out) :: maxSCF_HF
double precision,intent(out) :: thresh_HF
logical,intent(out) :: DIIS_HF
integer,intent(out) :: n_diis_HF
integer,intent(out) :: guess_type
integer,intent(out) :: ortho_type
logical,intent(out) :: mix
logical,intent(out) :: dostab
integer,intent(out) :: maxSCF_CC
double precision,intent(out) :: thresh_CC
logical,intent(out) :: DIIS_CC
integer,intent(out) :: n_diis_CC
logical,intent(out) :: TDA
logical,intent(out) :: singlet
logical,intent(out) :: triplet
logical,intent(out) :: spin_conserved
logical,intent(out) :: spin_flip
integer,intent(out) :: maxSCF_GF
double precision,intent(out) :: thresh_GF
logical,intent(out) :: DIIS_GF
integer,intent(out) :: n_diis_GF
logical,intent(out) :: linGF
integer,intent(out) :: renormGF
double precision,intent(out) :: eta_GF
logical,intent(out) :: regGF
integer,intent(out) :: maxSCF_GW
double precision,intent(out) :: thresh_GW
logical,intent(out) :: DIIS_GW
integer,intent(out) :: n_diis_GW
logical,intent(out) :: COHSEX
logical,intent(out) :: SOSEX
logical,intent(out) :: TDA_W
logical,intent(out) :: G0W
logical,intent(out) :: GW0
logical,intent(out) :: linGW
double precision,intent(out) :: eta_GW
logical,intent(out) :: regGW
integer,intent(out) :: maxSCF_GT
double precision,intent(out) :: thresh_GT
logical,intent(out) :: DIIS_GT
integer,intent(out) :: n_diis_GT
logical,intent(out) :: TDA_T
logical,intent(out) :: linGT
double precision,intent(out) :: eta_GT
logical,intent(out) :: regGT
logical,intent(out) :: doACFDT
logical,intent(out) :: exchange_kernel
logical,intent(out) :: doXBS
logical,intent(out) :: BSE
logical,intent(out) :: dBSE
logical,intent(out) :: dTDA
logical,intent(out) :: evDyn
integer,intent(out) :: nMC
integer,intent(out) :: nEq
integer,intent(out) :: nWalk
double precision,intent(out) :: dt
integer,intent(out) :: nPrint
integer,intent(out) :: iSeed
logical,intent(out) :: doDrift
! Local variables
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7,answer8
! Open file with method specification
open(unit=1,file='input/options')
! Read HF options
maxSCF_HF = 64
thresh_HF = 1d-6
DIIS_HF = .false.
n_diis_HF = 5
guess_type = 1
ortho_type = 1
mix = .false.
dostab = .false.
read(1,*)
read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,answer3
if(answer1 == 'T') DIIS_HF = .true.
if(answer2 == 'T') mix = .true.
if(answer3 == 'T') dostab = .true.
if(.not.DIIS_HF) n_diis_HF = 1
! Read MPn options
read(1,*)
read(1,*)
! Read CC options
maxSCF_CC = 64
thresh_CC = 1d-5
DIIS_CC = .false.
n_diis_CC = 5
read(1,*)
read(1,*) maxSCF_CC,thresh_CC,answer1,n_diis_CC
if(answer1 == 'T') DIIS_CC = .true.
if(.not.DIIS_CC) n_diis_CC = 1
! Read excited state options
TDA = .false.
singlet = .false.
triplet = .false.
spin_conserved = .false.
spin_flip = .false.
read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5
if(answer1 == 'T') TDA = .true.
if(answer2 == 'T') singlet = .true.
if(answer3 == 'T') triplet = .true.
if(answer4 == 'T') spin_conserved = .true.
if(answer5 == 'T') spin_flip = .true.
! Read GF options
maxSCF_GF = 64
thresh_GF = 1d-5
DIIS_GF = .false.
n_diis_GF = 5
linGF = .false.
eta_GF = 0d0
renormGF = 0
regGF = .false.
read(1,*)
read(1,*) maxSCF_GF,thresh_GF,answer1,n_diis_GF,answer2,eta_GF,renormGF,answer3
if(answer1 == 'T') DIIS_GF = .true.
if(answer2 == 'T') linGF = .true.
if(answer3 == 'T') regGF = .true.
if(.not.DIIS_GF) n_diis_GF = 1
! Read GW options
maxSCF_GW = 64
thresh_GW = 1d-5
DIIS_GW = .false.
n_diis_GW = 5
linGW = .false.
eta_GW = 0d0
regGW = .false.
COHSEX = .false.
SOSEX = .false.
TDA_W = .false.
G0W = .false.
GW0 = .false.
read(1,*)
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, &
answer3,answer4,answer5,answer6,answer7,answer8
if(answer1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') linGW = .true.
if(answer3 == 'T') COHSEX = .true.
if(answer4 == 'T') SOSEX = .true.
if(answer5 == 'T') TDA_W = .true.
if(answer6 == 'T') G0W = .true.
if(answer7 == 'T') GW0 = .true.
if(answer8 == 'T') regGW = .true.
if(.not.DIIS_GW) n_diis_GW = 1
! Read GT options
maxSCF_GT = 64
thresh_GT = 1d-5
DIIS_GT = .false.
n_diis_GT = 5
linGT = .false.
eta_GT = 0d0
regGT = .false.
TDA_T = .false.
read(1,*)
read(1,*) maxSCF_GT,thresh_GT,answer1,n_diis_GT,answer2,eta_GT, &
answer3,answer4
if(answer1 == 'T') DIIS_GT = .true.
if(answer2 == 'T') linGT = .true.
if(answer3 == 'T') TDA_T = .true.
if(answer4 == 'T') regGT = .true.
if(.not.DIIS_GT) n_diis_GT = 1
! Options for adiabatic connection
doACFDT = .false.
exchange_kernel = .false.
doXBS = .false.
read(1,*)
read(1,*) answer1,answer2,answer3
if(answer1 == 'T') doACFDT = .true.
if(answer2 == 'T') exchange_kernel = .true.
if(answer3 == 'T') doXBS = .true.
! Options for dynamical BSE calculations
BSE = .false.
dBSE = .false.
dTDA = .true.
evDyn = .false.
read(1,*)
read(1,*) answer1,answer2,answer3,answer4
if(answer1 == 'T') BSE = .true.
if(answer2 == 'T') dBSE = .true.
if(answer3 == 'F') dTDA = .false.
if(answer4 == 'T') evDyn = .true.
! Read options for MC-MP2: Monte Carlo steps, number of equilibration steps, number of walkers,
! Monte Carlo time step, frequency of output results, and seed for random number generator
nMC = 100000
nEq = 10000
nWalk = 10
dt = 0.3d0
nPrint = 1000
iSeed = 0
doDrift = .false.
read(1,*)
read(1,*) nMC,nEq,nWalk,dt,nPrint,iSeed,answer1
if(answer1 == 'T') doDrift = .true.
! Close file with options
close(unit=1)
end subroutine read_options
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