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setup_variables.f90
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module setup_variables
use globals
use read_hf_data
use intindex_module
use reduce_moint
use configurations
use misc
use coupling
contains
subroutine setup ()
integer*8 :: temp
integer :: i
double precision :: t_in, t_fi
call read_input()
write(*,'(A25)')" Input successfully read."
call read_n_mos()
write(*,'(A21,I5)')" Molecular orbitals: ",n_mo
allocate(emo(n_mo))
call read_mo_energies()
!-----------------------
! Two-electron integrals
!-----------------------
if (prop_type == "el") then
n_int2e = intindex(n_occ, n_occ, n_mo, n_mo)
else if (prop_type == "pol") then
temp = n_mo + 1
n_int2e = temp * (temp+1) * (temp*temp + temp + 2)/8
end if
allocate(int2e(n_int2e))
int2e(:) = 0.0d0
if (moint .eq. 1) then
if (prop_type == "el") then
call reduce_int2e()
stop
else
write(*,*)"You cannot reduce the number of 2e integrals."
stop
end if
else
call cpu_time(t_in)
call read_2e_integrals(n_int2e, int2e)
call cpu_time(t_fi)
end if
write(*,'(A25,I15)')" Number of 2e integrals: ",n_int2e
write(*,'(A30,f5.2,A2)')" Two-electron integrals read: ",t_fi-t_in," s"
!---------------
! Overlap matrix
!---------------
allocate(s_mat(n_mo,n_mo))
call initialize_smat()
n_ov = h_f_max - h_f_min + 1
n_config = n_ov * (n_ov - 1)/2
allocate(config_2h(n_config,2))
call generate_2h_configurations()
if (prop_type == "el") then
if (gam == "singlet") then
ci_mat_size = n_config + n_ov
else if (gam == "triplet") then
ci_mat_size = n_config
else
ci_mat_size = n_ov * n_ov
end if
else if (prop_type == "pol") then
ci_mat_in_size = n_hs_in * n_ps_in
ci_mat_size = n_ov * (n_ov + 1)
allocate(config_1h1p(ci_mat_in_size,2))
call generate_1h1p_configurations()
end if
write(*,'(A30,I10,A3,I10)')" The size of the CI matrix is ", ci_mat_size, " x ", ci_mat_size
if (prop_type == "el") then
allocate(coupling_arr_el(ci_mat_size))
else if (prop_type == "pol") then
allocate(coupling_arr_pol(ci_mat_in_size, ci_mat_size))
end if
allocate(config_2hnp_str(ci_mat_size))
allocate(config_2h_str(n_ov + 2*n_config))
call generate_2h_config_str()
allocate(CI_init_matrix(ci_mat_in_size, ci_mat_in_size))
allocate(CI_init_eigval(ci_mat_in_size))
allocate(CI_matrix(ci_mat_size,ci_mat_size))
allocate(CI_eigval(ci_mat_size))
if (p_f_max == 0) then
p_f_max = n_mo
end if
end subroutine setup
end module setup_variables