11 integer,
parameter :: nc = 3
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)
71 real,
dimension(np) :: dense
74 real,
dimension(np, nc) :: xi
75 real,
dimension(np, nc) :: lnx
76 real,
dimension(nc) :: xif
78 real,
dimension(nc) :: mm
79 real,
dimension(np, nc, nsite) :: mxx
87 real,
dimension(nc, 25) :: parame = 0.0
88 real,
dimension(nc) :: chir
89 character*30,
dimension(nc) :: compna
90 real,
dimension(nc, nc) :: kij, lij
91 real,
dimension(nc, nc) :: e_lc, s_lc
92 real,
dimension(nc) :: lli, phi_criti, chap
98 real,
dimension(np) :: densta
99 real,
dimension(0:nc*np+6) :: val_init, val_conv
102 real,
dimension(np) :: cpres, enthal, entrop, gibbs, f_res
104 real,
dimension(np) :: dp_dz, dp_dz2
112 character (LEN=2) :: ensemble_flag
113 character (LEN=10) :: rgt_variant
119 integer :: outp, bindiag
120 real :: u_in_t, u_out_t, u_in_p, u_out_p
128 real :: step_a, acc_a
129 real,
dimension(nc) :: scaling
130 real,
dimension(3500) :: plv_kon
131 real,
dimension(2, 3500) :: d_kond
133 character*3,
dimension(10) :: it, sum_rel
134 character*3 :: running
138 Real :: wif_surfactant
139 LOGICAL :: surfactant
154 use parameters, only: nc, nsite, pi, kbol, tau, nav
155 use basic_variables, only: ncomp, eos, t, p, parame, e_lc, s_lc, chir, &
156 lli, phi_criti, chap, kij, lij, ensemble_flag
191 real :: sig_ij(nc,nc)
205 integer :: nhb_typ(nc)
206 real :: ass_d(nc,nc,nsite,nsite)
207 real :: nhb_no(nc,nsite)
208 real :: dij_ab(nc,nc)
216 character (LEN = 2) :: dd_term, qq_term, dq_term
218 real :: densav(3), denold(3)
219 real :: density_error(3)
221 real :: alpha_nematic
222 real :: alpha_test(2)
238 real,
dimension(0:6,3) :: ap, bp
239 real,
dimension(4,9) :: dnm
241 real,
dimension(28) :: c_dd, n_dd, m_dd, k_dd, o_dd
242 real,
dimension(nc,nc,0:8) :: qqp2, qqp4, ddp2, ddp4, dqp2, dqp4
243 real,
dimension(nc,nc,nc,0:8) :: qqp3, ddp3, dqp3
259 character (LEN=9) :: ideal_gas
260 character (LEN=9) :: hard_sphere
261 character (LEN=9) :: chain_term
262 character (LEN=9) :: disp_term
263 character (LEN=9) :: hb_term
264 character (LEN=9) :: lc_term
265 character (LEN=9) :: branch_term
266 character (LEN=9) :: ii_term
267 character (LEN=9) :: id_term
269 character (LEN=9) :: subtract1
270 character (LEN=9) :: subtract2
272 character (LEN=9) :: save_eos_terms(10)
289 REAL,
DIMENSION(nc) :: rhoif, rhoi1, rhoi2, grad_fd
309 INTEGER,
PARAMETER :: ndft = 4000
310 INTEGER,
PARAMETER :: ndft2 = 4000
312 INTEGER,
PARAMETER :: r_grid = 200
314 REAL :: box_l_no_unit
316 INTEGER :: kmax, den_step
317 LOGICAL :: shift, wca, mft
318 REAL :: rc, rg, dzr, tau_cut
319 REAL :: d_hs, dhs_st, z3t_st
321 REAL,
DIMENSION(r_grid) :: x1a
322 REAL,
DIMENSION(NDFT) :: x2a
323 REAL,
DIMENSION(r_grid,NDFT) :: ya, y1a, y2a, y12a
324 REAL,
DIMENSION(r_grid,NDFT,4,4) :: c_bicub
328 REAL,
DIMENSION(r_grid) :: x1a_11
329 REAL,
DIMENSION(NDFT) :: x2a_11
330 REAL,
DIMENSION(r_grid,NDFT) :: ya_11, y1a_11, y2a_11, y12a_11
331 REAL,
DIMENSION(r_grid,NDFT,4,4) :: c_bicub_11
332 REAL,
DIMENSION(r_grid) :: x1a_12
333 REAL,
DIMENSION(NDFT) :: x2a_12
334 REAL,
DIMENSION(r_grid,NDFT) :: ya_12, y1a_12, y2a_12, y12a_12
335 REAL,
DIMENSION(r_grid,NDFT,4,4) :: c_bicub_12
336 REAL,
DIMENSION(r_grid) :: x1a_22
337 REAL,
DIMENSION(NDFT) :: x2a_22
338 REAL,
DIMENSION(r_grid,NDFT) :: ya_22, y1a_22, y2a_22, y12a_22
339 REAL,
DIMENSION(r_grid,NDFT,4,4) :: c_bicub_22
349 real,
dimension(0:20) :: fac(0:20)
351 End Module rdf_variables
370 REAL :: chempot_total(nc)
371 REAL :: chempot_res(nc)
384 INTEGER,
allocatable :: fa(:)
385 REAL,
allocatable :: zp(:)
386 INTEGER,
allocatable :: fa_disp(:)
387 REAL,
allocatable :: ab_disp(:)
409 Module module_heidemann_khalil
414 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...