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InterfaceMod.f90
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Module InterfaceMod
Interface
subroutine Flag_set(inputcode,functional,cisd_flag,rdm_flag,hf_flag,dft_flag,qchem,gamess,pyscf,maple,molcas)
implicit none
character(len=40) :: inputcode,functional
logical :: rdm_flag,cisd_flag,dft_flag,hf_flag
logical :: qchem,gamess,pyscf,maple,molcas
end subroutine
subroutine Get_HF_QChem(inputfile,norb,H_two,Smat)
implicit none
character(len=100) :: inputfile
integer :: norb
real(8), allocatable, dimension(:,:) :: H_Two,Smat
end subroutine
subroutine Get_HF_Molcas(inputfile,norb,H_two,Smat)
implicit none
character(len=100) :: inputfile
integer :: norb
real(8), allocatable, dimension(:,:) :: H_Two,Smat
end subroutine
subroutine Get_HF_GAMESS(inputfile,numatomic,H_two,Smat,norb)
implicit none
character(len=100) :: inputfile
integer :: numatomic,norb
real(8), allocatable, dimension(:,:) :: H_Two,Smat
end subroutine
subroutine Get_HF_PySCF(inputfile,numatomic,H_two,Smat,norb)
implicit none
character(len=100) :: inputfile
integer :: numatomic,norb
real(8), allocatable, dimension(:,:) :: H_Two,Smat
end subroutine
subroutine Get_HF_libint(inputfile,norb,numact,H_one,Smat,mo_coeff,OneInts,TwoIntsCompact)
implicit none
character(len=100) :: inputfile
real(8),allocatable,dimension(:,:) :: H_one,H_two,Smat,OneInts,mo_coeff
real(8),allocatable,dimension(:) :: TwoIntsCompact
integer :: norb,numact
end subroutine
subroutine Calculate_Coupling_MoleculeWBL(Coupling_R,Coupling_L,localden_fermi)
implicit none
real(8) :: Coupling_R,Coupling_L,localden_fermi
end subroutine
subroutine Electrodes_MoleculeWBL(Sigma_l,Sigma_r,Smat,Coupling_R,Coupling_L,size_c,size_lc,size_lcr)
implicit none
integer :: size_lc,size_c,size_lcr
real(8) :: Coupling_R,Coupling_L
complex(8), allocatable, dimension(:,:) :: Sigma_L,Sigma_R
real(8), allocatable, dimension(:,:) :: Smat_le,Smat_re,Smat
end subroutine
subroutine PartitionHS_MoleculeWBL(Smat,size_l,size_r,size_c,size_lc,size_lcr,Smat_el,Smat_er)
implicit none
real(8), allocatable, dimension(:,:) :: Smat,Smat_el,Smat_er
integer :: size_l,size_c,size_r,size_lc,size_lcr
end subroutine
subroutine Electrodes_MetalWBL(Sigma_l,Sigma_r,Smat_re,Smat_le,H_Two_le,H_Two_re,localden_fermi_l,localden_fermi_r,size_c,size_lc,size_lcr,size_l,size_r,H_Two_le_trans,H_Two_re_trans)
implicit none
integer :: size_lc,size_c,size_lcr,size_l,size_r
real(8) :: localden_fermi_l,localden_fermi_r
complex(8), allocatable, dimension(:,:) :: Sigma_L,Sigma_R
real(8), allocatable, dimension(:,:) :: Smat_le,Smat_re,H_Two_re,H_Two_le,H_Two_re_trans,H_Two_le_trans
end subroutine
subroutine PartitionHS_MetalWBL(Smat,H_Two,size_l,size_r,size_c,size_lc,size_lcr,Smat_el,Smat_er,Smat_cen,H_Two_le,H_Two_re,H_Two_cen,H_Two_le_trans,H_Two_re_trans)
implicit none
real(8), allocatable, dimension(:,:) :: Smat,Smat_el,Smat_er,Smat_cen,H_Two,H_Two_le,H_Two_re,H_Two_cen,H_Two_le_trans,H_Two_re_trans
integer :: size_l,size_c,size_r,size_lc,size_lcr
end subroutine
subroutine ReadInput(inputfile,norb,numfcore,numfvirt,numocc,numvirt,size_l,size_r,size_c,energy_start,energy_end,delta_en,volt_start,volt_end,delta_volt,inputcode,KT,Electrode_Type,Fermi_enl,Fermi_enr,CalcType,localden_fermi_l,localden_fermi_r,doubles,numatomic,functional,num_threads,use_b0,b0_type)
implicit none
character(len=100) :: inputfile
character(len=40) :: inputcode,filename,Electrode_Type,CalcType,functional,b0_type
integer :: norb,size_c,size_r,size_l,numfvirt,numfcore,numocc,numvirt,numatomic,num_threads
real(8) :: energy_start,energy_end,delta_en,volt_start,volt_end,delta_volt,KT,Fermi_enl,Fermi_enr,localden_fermi_l,localden_fermi_r
logical :: libint,doubles,rdm,use_b0
end subroutine
Subroutine Build_G_SD_Invert(G_C,Sigma_l,Sigma_r,energy,size_l,size_c,size_lc,size_lcr,norb,inputfile,numocc,numvirt,iter,B1data,B2data,mo_ener,mo_coeff,mo_coeff2,doubles,currentflag,energy_values,ener_val,G_S,corr_ener,numatomic,B0_coeff,use_b0,gamess,maple,numfcore,numfvirt,b0_type)
use TypeMod
implicit none
character(len=100) :: inputfile,Bfile
character(len=40) :: b0_type
type(B1) :: B1data
type(B2) :: B2data
type(energr) :: G_S
integer :: size_l,size_lc,size_c,size_lcr,i,j,ioerror,norb,numocc,numvirt,iter,energy_values,ener_val,numatomic
integer :: numfcore,numfvirt
real(8) :: temp,corr_ener,hf_ener,energy
real(8), allocatable, dimension(:,:) :: mo_coeff,mo_coeff2
real(8), allocatable, dimension(:) :: mo_ener,B0_coeff
complex(8), allocatable, dimension(:,:) :: G_C,Sigma_L,Sigma_R
logical :: doubles,currentflag,use_b0,gamess,maple
end subroutine
end interface
end module
module InterfaceMod2
interface
subroutine Build_B0_CISD(B0_coeff,norb,numfcore,numfvirt,numocc,numvirt,B1data,B2data)
use TypeMod
implicit none
integer :: size_l,size_lc,size_c,size_lcr,i,j,ioerror,norb,iter,a,b
integer :: numocc,numvirt,p,q,z,y,x,r,s,t,energy_values,numatomic,numfvirt,numfcore
type(B2) :: B2data
type(B1) :: B1data
real(8) :: B0_coeff
end subroutine
end interface
end module
module FunctionMod
interface
function matmul_dgemm(leftmatrix,rightmatrix)
Implicit NONE
double precision, allocatable, dimension(:,:) :: leftmatrix,rightmatrix,matmul_dgemm
end function
function matmul_zgemm(leftmatrix,rightmatrix)
Implicit NONE
complex(8), allocatable, dimension(:,:) :: leftmatrix,rightmatrix,matmul_zgemm
end function
subroutine matmul_dgemm2(leftmatrix,rightmatrix,matsol)
Implicit NONE
double precision, allocatable, dimension(:,:) :: leftmatrix,rightmatrix,matsol
end subroutine
function inv(A) result(Ainv)
implicit none
complex(8), allocatable, dimension(:,:), intent(in) :: A
complex(8), allocatable, dimension(:,:) :: Ainv
end function
function inv_real(A) result(Ainv)
implicit none
real(8), allocatable, dimension(:,:), intent(in) :: A
real(8), allocatable, dimension(:,:) :: Ainv
end function
function adjoint(A,norb)
implicit none
integer :: norb
complex(8),allocatable,dimension(:,:) :: A,adjoint
end function
function fermi_function(energy,fermi_energy,KT)
implicit none
real(8) :: energydiff,KT,energy,fermi_energy,fermi_function
end function
function FirstIndex(i,k)
Implicit None
integer :: i,k
integer(8) :: FirstIndex
end function
function CompositeIndex(ik,jl)
Implicit NONE
integer(8) :: ik, jl
integer(8) :: CompositeIndex
end function
end interface
end module