PROGRAM STO3G C C MINIMAL BASIS STO-3G CALCULATION ON HEH+ C The main work was done by my senior sister apprentice(Honghui Shang) ,and I've just C modified the SCF subroutine so that it will be convenient to calculate C ...
! Cholesky_decomposition.f90 ! !**************************************************************************** ! ! PROGRAM: Cholesky_decomposition ! ! PURPOSE: Use the Cholesky method to decopose a positive definite matrix ,S=L*L' ! here L' is transpose ma ...
module global implicit none ! all unit used in the program is atomic unit ! energy : Hartree ! length : Bohr real(kind=8),parameter::Ry=0.5d0,pi=3.14159265358979,Ang=1.8903592 integer,parameter::Num_elem=14,Near_neighbor=10,N_bands=12,N_point=40,NMax_pw=200 integer,paramet ...