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new options for dBSE

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This commit is contained in:
Pierre-Francois Loos 2020-06-14 21:20:01 +02:00
parent ddd1e79643
commit 69e8bdd49c
9 changed files with 115 additions and 72 deletions
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8
input/options
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@ -8,9 +8,11 @@
T T
# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta
256 0.00001 T 5 T 3 T T 0.00367493
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA dTDA G0W GW0 lin eta
256 0.00001 T 5 F F T F F F F F T 0.00367493
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA G0W GW0 lin eta
256 0.00001 T 5 F F T F F F F T 0.00367493
# ACFDT: AC Kx XBS
T F T
F F T
# dBSE: dBSE dTDA evDyn
T T T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

21
src/QuAcK/Bethe_Salpeter.f90
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@ -1,4 +1,4 @@
subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
! Compute the Bethe-Salpeter excitation energies
@ -10,7 +10,9 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
@ -27,7 +29,6 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
! Local variables
logical :: evDyn = .true.
logical :: W_BSE = .false.
integer :: ispin
integer :: isp_W
@ -70,11 +71,15 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
!-------------------------------------------------
! Compute the dynamical screening at the BSE level
!-------------------------------------------------
if(dBSE) then
if(W_BSE) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
! Compute dynamic correction for BSE via perturbation theory
! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
if(evDyn) then
@ -94,6 +99,8 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
end if
end if
!-------------------
! Triplet manifold
!-------------------
@ -118,11 +125,15 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
!-------------------------------------------------
! Compute the dynamical screening at the BSE level
!-------------------------------------------------
if(dBSE) then
if(W_BSE) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin))
! Compute dynamic correction for BSE via perturbation theory
! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
if(evDyn) then
@ -142,4 +153,6 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta,
end if
end if
end subroutine Bethe_Salpeter

6
src/QuAcK/G0T0.f90
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@ -1,4 +1,4 @@
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold, &
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
@ -14,7 +14,9 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dTDA,singlet_manifol
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: linearize
@ -212,7 +214,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dTDA,singlet_manifol
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE)
if(exchange_kernel) then

8
src/QuAcK/G0W0.f90
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@ -1,5 +1,5 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA, &
singlet_manifold,triplet_manifold,linearize,eta, &
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linearize,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eGW)
! Perform G0W0 calculation
@ -18,7 +18,9 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA, &
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: linearize
@ -164,7 +166,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA, &
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
if(exchange_kernel) then

27
src/QuAcK/QuAcK.f90
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@ -101,9 +101,11 @@ program QuAcK
integer :: maxSCF_GW,n_diis_GW
double precision :: thresh_GW
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW
double precision :: eta_GW
logical :: dBSE,dTDA,evDyn
integer :: nMC,nEq,nWalk,nPrint,iSeed
double precision :: dt
logical :: doDrift
@ -147,8 +149,9 @@ program QuAcK
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
BSE_GF,TDA_GF,eta_GF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW,eta_GW, &
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
doACFDT,exchange_kernel,doXBS, &
dBSE,dTDA,evDyn, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Weird stuff
@ -671,8 +674,8 @@ program QuAcK
if(doG0W0) then
call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA, &
singlet_manifold,triplet_manifold,linGW,eta_GW, &
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0)
@ -690,7 +693,7 @@ program QuAcK
call cpu_time(start_evGW)
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
BSE_GW,TDA_W,TDA_GW,G0W,GW0,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_evGW)
@ -708,7 +711,7 @@ program QuAcK
call cpu_time(start_qsGW)
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
BSE_GW,TDA_W,TDA_GW,G0W,GW0,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
call cpu_time(end_qsGW)
@ -727,8 +730,8 @@ program QuAcK
if(doG0T0) then
call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dTDA, &
singlet_manifold,triplet_manifold,linGW,eta_GW, &
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
call cpu_time(end_G0T0)
@ -746,7 +749,7 @@ program QuAcK
call cpu_time(start_evGT)
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
BSE_GW,TDA_W,TDA_GW,dTDA,singlet_manifold,triplet_manifold,eta_GW, &
BSE_GW,TDA_W,TDA_GW,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
call cpu_time(end_evGT)
@ -862,8 +865,8 @@ program QuAcK
! Long-range G0W0 calculation
call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA, &
singlet_manifold,triplet_manifold,linGW,eta_GW, &
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0)
@ -876,7 +879,7 @@ program QuAcK
ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:)
call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dTDA, &
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW,dBSE,dTDA,evDyn, &
singlet_manifold,triplet_manifold,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
call cpu_time(end_G0T0)

6
src/QuAcK/evGT.f90
View File

@ -1,5 +1,5 @@
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold, &
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
@ -18,7 +18,9 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
double precision,intent(in) :: eta
@ -260,7 +262,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcRPA,EcBSE)
if(exchange_kernel) then

6
src/QuAcK/evGW.f90
View File

@ -1,4 +1,4 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA,G0W,GW0, &
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,G0W,GW0, &
singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation
@ -21,7 +21,9 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: G0W
logical,intent(in) :: GW0
logical,intent(in) :: singlet_manifold
@ -228,7 +230,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
write(*,*)

6
src/QuAcK/qsGW.f90
View File

@ -1,5 +1,5 @@
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
COHSEX,SOSEX,BSE,TDA_W,TDA,dTDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GW calculation
@ -20,7 +20,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: G0W
logical,intent(in) :: GW0
logical,intent(in) :: singlet_manifold
@ -271,7 +273,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dTDA,singlet_manifold,triplet_manifold,eta, &
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
write(*,*)

31
src/QuAcK/read_options.f90
View File

@ -4,8 +4,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
BSE_GF,TDA_GF,eta_GF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,dTDA,G0W,GW0,linGW,eta_GW, &
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
doACFDT,exchange_kernel,doXBS, &
dBSE,dTDA,evDyn, &
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
! Read desired methods
@ -48,7 +49,6 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: BSE_GW
logical,intent(out) :: TDA_W
logical,intent(out) :: TDA_GW
logical,intent(out) :: dTDA
logical,intent(out) :: G0W
logical,intent(out) :: GW0
logical,intent(out) :: linGW
@ -58,6 +58,10 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
logical,intent(out) :: exchange_kernel
logical,intent(out) :: doXBS
logical,intent(out) :: dBSE
logical,intent(out) :: dTDA
logical,intent(out) :: evDyn
integer,intent(out) :: nMC
integer,intent(out) :: nEq
integer,intent(out) :: nWalk
@ -153,7 +157,6 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
BSE_GW = .false.
TDA_W = .false.
TDA_GW = .false.
dTDA = .false.
G0W = .false.
GW0 = .false.
linGW = .false.
@ -162,7 +165,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
read(1,*)
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
answer3,answer4,answer5,answer6,answer7,answer8, &
answer9,answer10,eta_GW
answer9,eta_GW
if(answer1 == 'T') DIIS_GW = .true.
if(answer2 == 'T') COHSEX = .true.
@ -170,10 +173,9 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
if(answer4 == 'T') BSE_GW = .true.
if(answer5 == 'T') TDA_W = .true.
if(answer6 == 'T') TDA_GW = .true.
if(answer7 == 'T') dTDA = .true.
if(answer8 == 'T') G0W = .true.
if(answer9 == 'T') GW0 = .true.
if(answer10 == 'T') linGW = .true.
if(answer7 == 'T') G0W = .true.
if(answer8 == 'T') GW0 = .true.
if(answer9 == 'T') linGW = .true.
if(.not.DIIS_GW) n_diis_GW = 1
! Options for adiabatic connection
@ -189,6 +191,19 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
if(answer2 == 'T') exchange_kernel = .true.
if(answer3 == 'T') doXBS = .true.
! Options for dynamical BSE calculations
dBSE = .false.
dTDA = .true.
evDyn = .false.
read(1,*)
read(1,*) answer1,answer2,answer3
if(answer1 == 'T') dBSE = .true.
if(answer2 == 'F') dTDA = .false.
if(answer3 == '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