11 integer,
parameter :: nc = 6
12 integer,
parameter :: np = 3
13 integer,
parameter :: nsite = 5
15 real,
parameter :: pi = 3.141592653589793
16 real,
parameter :: rgas = 8.31441
17 real,
parameter :: nav = 6.022045e23
18 real,
parameter :: kbol = rgas / nav
19 real,
parameter :: tau = pi / 3.0 / sqrt(2.0)
44 real,
dimension(np) :: dense
47 real,
dimension(np, nc) :: xi
48 real,
dimension(np, nc) :: lnx
49 real,
dimension(nc) :: xif
51 real,
dimension(nc) :: mm
52 real,
dimension(np, nc, nsite) :: mxx
60 real,
dimension(nc, 25) :: parame = 0.0
61 real,
dimension(nc) :: chir
62 character*30,
dimension(nc) :: compna
63 real,
dimension(nc, nc) :: kij, lij
64 real,
dimension(nc, nc) :: e_lc, s_lc
65 real,
dimension(nc) :: lli, phi_criti, chap
71 real,
dimension(np) :: densta
72 real,
dimension(0:nc*np+6) :: val_init, val_conv
75 real,
dimension(np) :: cpres, enthal, entrop, gibbs, f_res
77 real,
dimension(np) :: dp_dz, dp_dz2
85 character (LEN=2) :: ensemble_flag
86 character (LEN=10) :: rgt_variant
92 integer :: outp, bindiag
93 real :: u_in_t, u_out_t, u_in_p, u_out_p
101 real :: step_a, acc_a
102 real,
dimension(nc) :: scaling
103 real,
dimension(3500) :: plv_kon
104 real,
dimension(2, 3500) :: d_kond
106 character*3,
dimension(10) :: it, sum_rel
107 character*3 :: running
122 use parameters, only: nc, nsite, pi, kbol, tau, nav
123 use basic_variables, only: ncomp, eos, t, p, parame, e_lc, s_lc, chir, &
124 lli, phi_criti, chap, kij, lij, ensemble_flag
159 real :: sig_ij(nc,nc)
173 integer :: nhb_typ(nc)
174 real :: ass_d(nc,nc,nsite,nsite)
175 real :: nhb_no(nc,nsite)
176 real :: dij_ab(nc,nc)
184 character (LEN = 2) :: dd_term, qq_term, dq_term
186 real :: densav(3), denold(3)
187 real :: density_error(3)
189 real :: alpha_nematic
190 real :: alpha_test(2)
206 real,
dimension(0:6,3) :: ap, bp
207 real,
dimension(4,9) :: dnm
209 real,
dimension(28) :: c_dd, n_dd, m_dd, k_dd, o_dd
210 real,
dimension(nc,nc,0:8) :: qqp2, qqp4, ddp2, ddp4, dqp2, dqp4
211 real,
dimension(nc,nc,nc,0:8) :: qqp3, ddp3, dqp3
227 character (LEN=9) :: ideal_gas
228 character (LEN=9) :: hard_sphere
229 character (LEN=9) :: chain_term
230 character (LEN=9) :: disp_term
231 character (LEN=9) :: hb_term
232 character (LEN=9) :: lc_term
233 character (LEN=9) :: branch_term
234 character (LEN=9) :: ii_term
235 character (LEN=9) :: id_term
237 character (LEN=9) :: subtract1
238 character (LEN=9) :: subtract2
240 character (LEN=9) :: save_eos_terms(10)
257 REAL,
DIMENSION(nc) :: rhoif, rhoi1, rhoi2, grad_fd
278 INTEGER,
PARAMETER :: ndft = 4000
280 REAL :: box_l_no_unit
281 INTEGER,
PARAMETER :: r_grid = 200
282 INTEGER :: kmax, den_step
283 LOGICAL :: shift, wca, mft
284 REAL :: rc, rg, dzr, tau_cut,dzp
285 REAL :: d_hs, dhs_st, z3t_st
287 REAL,
DIMENSION(r_grid) :: x1a
288 REAL,
DIMENSION(NDFT) :: x2a
289 REAL,
DIMENSION(r_grid,NDFT) :: ya, y1a, y2a, y12a
290 REAL,
DIMENSION(r_grid,NDFT,4,4) :: c_bicub
293 REAL,
DIMENSION(r_grid) :: x1a_11
294 REAL,
DIMENSION(NDFT) :: x2a_11
295 REAL,
DIMENSION(r_grid,NDFT) :: ya_11, y1a_11, y2a_11, y12a_11
296 REAL,
DIMENSION(r_grid,NDFT,4,4) :: c_bicub_11
297 REAL,
DIMENSION(r_grid) :: x1a_12
298 REAL,
DIMENSION(NDFT) :: x2a_12
299 REAL,
DIMENSION(r_grid,NDFT) :: ya_12, y1a_12, y2a_12, y12a_12
300 REAL,
DIMENSION(r_grid,NDFT,4,4) :: c_bicub_12
301 REAL,
DIMENSION(r_grid) :: x1a_22
302 REAL,
DIMENSION(NDFT) :: x2a_22
303 REAL,
DIMENSION(r_grid,NDFT) :: ya_22, y1a_22, y2a_22, y12a_22
304 REAL,
DIMENSION(r_grid,NDFT,4,4) :: c_bicub_22
317 real,
dimension(0:20) :: fac(0:20)
319 End Module rdf_variables
333 integer :: irc(nc),irc_j,ih,fa(nc)
334 REAL,
DIMENSION(-NDFT:NDFT) :: zp
335 REAL,
DIMENSION(-NDFT:NDFT) :: f_tot
336 REAL,
DIMENSION(-NDFT:NDFT,2) :: df_drho_tot
337 real :: rhob_dft(2,0:nc)
355 Module module_heidemann_khalil
360 real :: error_condition2
WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW This module contains constant...
WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW This module contains paramete...
WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW Module DFT_MODULE This module...
WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW This module contains paramete...
WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW This module contains the vari...
WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW Module STARTING_VALUES This m...
WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW This module contains paramete...
WWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWWW This module contains paramete...