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prettify: fix line continuations

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svn-origin-rev: 14091
This commit is contained in:
Ole Schütt 2014-06-18 12:14:13 +00:00
parent e0096d46e9
commit 69a384d33c
29 changed files with 1218 additions and 1174 deletions
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3
src/atom_xc.F
View file

@ -764,7 +764,8 @@ CONTAINS
da3 = 0.3532336663397157E-2_dp, db1 = 0.0000000000000000E+0_dp, &
db2 = 0.2673612973836267E+0_dp, db3 = 0.2052004607777787E+0_dp, &
db4 = 0.4200005045691381E-2_dp, f13 = (1.0_dp/3.0_dp), &
f43 = (4.0_dp/3.0_dp), fxfac = 1.923661050931536319759455_dp , &
f43 = (4.0_dp/3.0_dp)
REAL(KIND=dp), PARAMETER :: fxfac = 1.923661050931536319759455_dp , &
rsfac = 0.6203504908994000166680065_dp
INTEGER :: i, n

39
src/beta_gamma_psi.F
View file

@ -269,12 +269,12 @@ FUNCTION erf (x) RESULT(fn_val)
-1.36864857382717e-07_dp, 5.64195517478974e-01_dp, &
7.21175825088309e+00_dp, 4.31622272220567e+01_dp, &
1.52989285046940e+02_dp,3.39320816734344e+02_dp, 4.51918953711873e+02_dp&
, 3.00459261020162e+02_dp /), q(8) = (/ 1.00000000000000e+00_dp, &
, 3.00459261020162e+02_dp /)
REAL(dp), PARAMETER :: q(8) = (/ 1.00000000000000e+00_dp, &
1.27827273196294e+01_dp, 7.70001529352295e+01_dp, &
2.77585444743988e+02_dp,6.38980264465631e+02_dp, &
9.31354094850610e+02_dp, 7.90950925327898e+02_dp, &
3.00459260956983e+02_dp /)
REAL(dp), PARAMETER :: r(5) = (/ 2.10144126479064e+00_dp, &
3.00459260956983e+02_dp /), r(5) = (/ 2.10144126479064e+00_dp, &
2.62370141675169e+01_dp, 2.13688200555087e+01_dp, &
4.65807828718470e+00_dp, 2.82094791773523e-01_dp /), s(4) = (/ &
9.41537750555460e+01_dp, 1.87114811799590e+02_dp, &
@ -336,12 +336,12 @@ FUNCTION erfc1 (ind, x) RESULT(fn_val)
-1.36864857382717e-07_dp, 5.64195517478974e-01_dp, &
7.21175825088309e+00_dp, 4.31622272220567e+01_dp, &
1.52989285046940e+02_dp,3.39320816734344e+02_dp, &
4.51918953711873e+02_dp, 3.00459261020162e+02_dp /), q(8) = (/ &
1.00000000000000e+00_dp, 1.27827273196294e+01_dp, &
7.70001529352295e+01_dp, 2.77585444743988e+02_dp,&
6.38980264465631e+02_dp, 9.31354094850610e+02_dp, &
7.90950925327898e+02_dp, 3.00459260956983e+02_dp /)
REAL(dp), PARAMETER :: r(5) = (/ 2.10144126479064e+00_dp, &
4.51918953711873e+02_dp, 3.00459261020162e+02_dp /)
REAL(dp), PARAMETER :: q(8) = (/ 1.00000000000000e+00_dp, &
1.27827273196294e+01_dp, 7.70001529352295e+01_dp, &
2.77585444743988e+02_dp,6.38980264465631e+02_dp, &
9.31354094850610e+02_dp, 7.90950925327898e+02_dp, &
3.00459260956983e+02_dp /), r(5) = (/ 2.10144126479064e+00_dp, &
2.62370141675169e+01_dp, 2.13688200555087e+01_dp, &
4.65807828718470e+00_dp, 2.82094791773523e-01_dp /), s(4) = (/ &
9.41537750555460e+01_dp, 1.87114811799590e+02_dp, &
@ -424,8 +424,9 @@ FUNCTION gam1(a) RESULT(fn_val)
-.771330383816272e+00_dp, -.244757765222226e+00_dp, &
.118378989872749e+00_dp, .930357293360349e-03_dp,&
-.118290993445146e-01_dp, .223047661158249e-02_dp, &
.266505979058923e-03_dp, -.132674909766242e-03_dp /), &
s1 = .273076135303957e+00_dp, s2 = .559398236957378e-01_dp
.266505979058923e-03_dp, -.132674909766242e-03_dp /)
REAL(dp), PARAMETER :: s1 = .273076135303957e+00_dp, &
s2 = .559398236957378e-01_dp
REAL(dp) :: bot, d, t, top, w
@ -898,11 +899,10 @@ FUNCTION gamln1 (a) RESULT(fn_val)
q5 = .325038868253937e-01_dp, q6 = .667465618796164e-03_dp, &
r0 = .422784335098467e+00_dp, r1 = .848044614534529e+00_dp, &
r2 = .565221050691933e+00_dp, r3 = .156513060486551e+00_dp, &
r4 = .170502484022650e-01_dp, r5 = .497958207639485e-03_dp, &
s1 = .124313399877507e+01_dp
REAL(dp), PARAMETER :: s2 = .548042109832463e+00_dp, &
s3 = .101552187439830e+00_dp, s4 = .713309612391000e-02_dp, &
s5 = .116165475989616e-03_dp
r4 = .170502484022650e-01_dp, r5 = .497958207639485e-03_dp
REAL(dp), PARAMETER :: s1 = .124313399877507e+01_dp, &
s2 = .548042109832463e+00_dp, s3 = .101552187439830e+00_dp, &
s4 = .713309612391000e-02_dp, s5 = .116165475989616e-03_dp
REAL(dp) :: w, x
@ -951,9 +951,10 @@ FUNCTION psi(xx) RESULT(fn_val)
-.648157123766197e+00_dp /), piov4 = .785398163397448e0_dp, q1(6) = (/ &
.448452573429826e+02_dp, .520752771467162e+03_dp, &
.221000799247830e+04_dp, .364127349079381e+04_dp, &
.190831076596300e+04_dp,.691091682714533e-05_dp /), q2(4) = (/ &
.322703493791143e+02_dp, .892920700481861e+02_dp, &
.546117738103215e+02_dp, .777788548522962e+01_dp /)
.190831076596300e+04_dp,.691091682714533e-05_dp /)
REAL(dp), PARAMETER :: q2(4) = (/ .322703493791143e+02_dp, &
.892920700481861e+02_dp, .546117738103215e+02_dp, &
.777788548522962e+01_dp /)
INTEGER :: i, m, n, nq
REAL(dp) :: aug, den, sgn, upper, w, x, &

32
src/dbcsr/dbcsr_mm_cannon.F
View file

@ -1815,26 +1815,26 @@ MODULE dbcsr_mm_cannon
left_myfirstvrow, left_mypcol, left_myprow, left_npcols, left_nprows, &
left_recv_icol, left_recv_irow, left_recv_p, left_recv_pcol, &
left_recv_prow, left_recv_vcol, left_recv_vrow, left_row_image, &
left_row_mult, left_row_nimages
INTEGER :: left_send_icol, left_send_irow, left_send_p, left_send_pcol, &
left_send_prow, left_send_vcol, left_send_vrow, left_src_icol, &
left_src_irow, left_src_p, left_src_pcol, left_src_prow, left_src_vcol, &
left_src_vrow, metronome, min_nimages, mp_group, mynode, &
left_row_mult
INTEGER :: left_row_nimages, left_send_icol, left_send_irow, left_send_p, &
left_send_pcol, left_send_prow, left_send_vcol, left_send_vrow, &
left_src_icol, left_src_irow, left_src_p, left_src_pcol, left_src_prow, &
left_src_vcol, left_src_vrow, metronome, min_nimages, mp_group, mynode, &
nblkrows_total, nblkrows_used, nsteps_k, nthreads, numnodes, nvirt_k, &
output_unit, right_col_image, right_col_mult, right_col_nimages, &
right_data_recv_size, right_data_send_size, right_dst_icol, &
right_dst_irow, right_dst_p, right_dst_pcol, right_dst_prow, &
right_dst_vcol, right_dst_vrow, right_index_recv_size, &
right_index_send_size, right_max_nblks
INTEGER :: right_max_nze, right_myfirstvcol, right_myfirstvrow, &
right_mypcol, right_myprow, right_npcols, right_nprows, &
right_recv_icol, right_recv_irow, right_recv_p, right_recv_pcol, &
right_recv_prow, right_recv_vcol, right_recv_vrow, right_row_image, &
right_row_mult, right_row_nimages, right_send_icol, right_send_irow, &
right_send_p, right_send_pcol, right_send_prow, right_send_vcol, &
right_send_vrow, right_src_icol, right_src_irow, right_src_p, &
right_src_pcol, right_src_prow, right_src_vcol, right_src_vrow, row, &
size_guess, stat, threads_finished, threads_finished_read, v_k, v_ki
right_dst_vcol, right_dst_vrow, right_index_recv_size
INTEGER :: right_index_send_size, right_max_nblks, right_max_nze, &
right_myfirstvcol, right_myfirstvrow, right_mypcol, right_myprow, &
right_npcols, right_nprows, right_recv_icol, right_recv_irow, &
right_recv_p, right_recv_pcol, right_recv_prow, right_recv_vcol, &
right_recv_vrow, right_row_image, right_row_mult, right_row_nimages, &
right_send_icol, right_send_irow, right_send_p, right_send_pcol, &
right_send_prow, right_send_vcol, right_send_vrow, right_src_icol, &
right_src_irow, right_src_p, right_src_pcol, right_src_prow, &
right_src_vcol, right_src_vrow, row, size_guess, stat, threads_finished
INTEGER :: threads_finished_read, v_k, v_ki
INTEGER(KIND=int_8) :: flop_metronome, flop_single, &
flop_total
INTEGER, ALLOCATABLE, DIMENSION(:) :: row_counts, total_row_counts

3
src/eip_silicon.F
View file

@ -1369,7 +1369,8 @@ CONTAINS
par_a, par_alp, par_b, par_bet, par_bg, par_c, par_cap_A, par_cap_B, &
par_delta, par_eta, par_gam, par_lam, par_mu, par_palp, par_Qo, par_rh, &
par_sig, pZ, Qort, r, rinv, rmainv, rmbinv, tau, temp0, temp1, u1, u2, &
u3, u4, u5, winv, x, xarg, xinv, xinv3, Z
u3, u4, u5, winv, x, xarg, xinv
REAL(KIND=dp) :: xinv3, Z
! size of s2[]
! atom ID numbers for s2[]

8
src/hfx_energy_potential.F
View file

@ -151,10 +151,10 @@ MODULE hfx_energy_potential
i_set_list_kl_start, i_set_list_kl_stop, i_thread, iatom, iatom_block, &
ikind, iset, iw, j, jatom, jatom_block, jkind, jset, katom, &
katom_block, kind_kind_idx, kkind, kset, l_max, latom, latom_block, &
lkind, lset, ma, max_am, max_pgf
INTEGER :: max_set, mb, my_bin_size, n_threads, natom, nbits, ncob, &
ncos_max, nints, nkind, nneighbors, nseta, nsetb, nsgf_max, nspins, pa, &
sgfb, stat, swap_id, unit_id
lkind, lset, ma
INTEGER :: max_am, max_pgf, max_set, mb, my_bin_size, n_threads, natom, &
nbits, ncob, ncos_max, nints, nkind, nneighbors, nseta, nsetb, &
nsgf_max, nspins, pa, sgfb, stat, swap_id, unit_id
INTEGER(int_8) :: estimate_to_store_int, mem_compression_counter, &
mem_compression_counter_disk, mem_eris, mem_eris_disk, mem_max_val, &
my_current_counter, my_istart, n_processes, ncpu, neris_disk, &

30
src/minimax_rpa.F
View file

@ -3653,7 +3653,8 @@
-3.0998271168328229E+00_dp, 2.6411993677728995E-01_dp, &
2.0646553446087554E+00_dp, -1.5110641191317531E+00_dp,&
3.5664182271533801E-01_dp,4.9435136714811982E+01_dp,&
-8.8597920159101832E+01_dp, 5.6353728135153659E+01_dp/), a2 = (/&
-8.8597920159101832E+01_dp, 5.6353728135153659E+01_dp/)
REAL(KIND=dp), DIMENSION(510), PARAMETER :: a2 = (/&
7.6467691457190172E+00_dp,-2.8439752545361475E+01_dp, &
4.3311736788952206E+00_dp, 1.3061842905815471E+01_dp, &
-3.3304225848462199E+00_dp,-9.9097932669193582E+00_dp, &
@ -4477,7 +4478,8 @@
3.3245002695248244E-01_dp,-5.6923036199617680E-02_dp,&
4.2321796419078780E+01_dp, -1.2635737527625851E+01_dp, &
-9.3019892409007774E+00_dp, 7.6613108253972051E+00_dp,&
-4.3221837921659887E+00_dp, 6.3307699962540935E+00_dp/), a3 = (/&
-4.3221837921659887E+00_dp, 6.3307699962540935E+00_dp/)
REAL(KIND=dp), DIMENSION(510), PARAMETER :: a3 = (/&
-7.8520270548486826E+00_dp, 6.8807442180215030E+00_dp,&
-5.4525567047496342E+00_dp, 4.1550041539563418E+00_dp, &
-2.5001930251736764E+00_dp, 9.4579959622261767E-01_dp,&
@ -5366,7 +5368,8 @@
5.1492651788062108E+02_dp,-5.4029802229116505E+01_dp,&
2.8766437095860359E-01_dp, -1.2841648915210033E-02_dp, &
-1.1749544511224883E-02_dp, 3.9124751913915002E-03_dp,&
-4.1340943883577163E-03_dp, 6.7857802334998418E-03_dp/), a3 = (/&
-4.1340943883577163E-03_dp, 6.7857802334998418E-03_dp/)
REAL(KIND=dp), DIMENSION(510), PARAMETER :: a3 = (/&
-7.5294031286692407E-03_dp, 7.2175306126584524E-03_dp,&
-6.7009368542467326E-03_dp, 5.3904146360225216E-03_dp, &
-3.2096830445151438E-03_dp, 1.2124425357336903E-03_dp,&
@ -6320,7 +6323,8 @@
-1.1623356406032910E+01_dp,1.9545704467217686E+00_dp,&
2.8992281668366485E+02_dp, -3.1986021667598641E+02_dp, &
2.2957602830758823E+01_dp, 1.5295309506645341E+02_dp,&
-4.3977099689006337E+01_dp, -7.2842752827744860E+01_dp/), a3 = (/&
-4.3977099689006337E+01_dp, -7.2842752827744860E+01_dp/)
REAL(KIND=dp), DIMENSION(510), PARAMETER :: a3 = (/&
2.1240405440259895E+01_dp, 5.1988276730246653E+01_dp,&
-7.3415208227066628E+00_dp, -7.6698168738036316E+01_dp, &
8.6864530178114521E+01_dp, -4.1342020475172049E+01_dp,&
@ -7339,7 +7343,8 @@
6.8061814563366834E-03_dp,-3.9600522823777032E-03_dp,&
7.5940664502338420E+00_dp, -2.6359395650789450E+00_dp, &
-1.0267420292656975E+00_dp, 6.8391874036213196E-01_dp,&
3.9112093438927609E-01_dp, -2.3797924906131696E-01_dp/), a3 = (/&
3.9112093438927609E-01_dp, -2.3797924906131696E-01_dp/)
REAL(KIND=dp), DIMENSION(510), PARAMETER :: a3 = (/&
-2.6702577764788687E-01_dp, 1.3830923397715175E-01_dp,&
2.6053229138318296E-01_dp, -3.2264392621733523E-01_dp, &
1.3155017102629712E-01_dp, -7.8585587277630424E-03_dp,&
@ -8424,7 +8429,8 @@
-4.9898964170307982E+00_dp, -3.9785547201608060E+00_dp, &
2.4140746181922275E+00_dp,-1.6342762543947815E+00_dp, &
2.6673110732257239E+00_dp, -3.2532834256468250E+00_dp, &
3.1347513281824200E+00_dp,-2.8718563783342388E+00_dp/), a4 = (/&
3.1347513281824200E+00_dp,-2.8718563783342388E+00_dp/)
REAL(KIND=dp), DIMENSION(510), PARAMETER :: a4 = (/&
2.3708595750580499E+00_dp, -1.4807456214225743E+00_dp, &
5.8665018395297608E-01_dp,-1.0898260449107275E-01_dp,&
5.4436762909174121E+01_dp, -1.2032475553577383E+01_dp, &
@ -9796,7 +9802,8 @@
-2.6546680650849463E-01_dp, 4.3689678639928536E-01_dp, &
-5.2499672256707541E-01_dp, 5.2799497456180577E-01_dp,&
-5.0495196946337140E-01_dp, 4.2165902676363498E-01_dp, &
-2.6325905625353568E-01_dp, 1.0462371284509191E-01_dp /), a5 = (/&
-2.6325905625353568E-01_dp, 1.0462371284509191E-01_dp /)
REAL(KIND=dp), DIMENSION(510), PARAMETER :: a5 = (/&
-1.9608344465334434E-02_dp,1.2834515530424907E+01_dp, &
-1.6706472138204553E+00_dp, -1.4188832578032204E+00_dp, &
7.7932291344618254E-01_dp,-6.1248631370805595E-01_dp, &
@ -11016,7 +11023,8 @@
-2.6389905796723561E+01_dp, -1.9237652263540834E+01_dp, &
1.3999317461544457E+01_dp,-8.4157473265769305E+00_dp, &
1.3101786091490547E+01_dp, -1.6712238563942623E+01_dp, &
1.6216483953281678E+01_dp,-1.4686105782654973E+01_dp/), a4 = (/&
1.6216483953281678E+01_dp,-1.4686105782654973E+01_dp/)
REAL(KIND=dp), DIMENSION(510), PARAMETER :: a4 = (/&
1.2224250268447630E+01_dp, -7.8233760607390384E+00_dp, &
3.1827221380884012E+00_dp,-6.0484510597143726E-01_dp,&
2.2511331110403108E+02_dp, -6.3849510824888611E+01_dp, &
@ -12544,7 +12552,8 @@
-1.2163472991350244E-01_dp, 2.0546897879778972E-01_dp, &
-2.5017072872400081E-01_dp, 2.5528811465811574E-01_dp,&
-2.4871800987649034E-01_dp, 2.1177224606033893E-01_dp, &
-1.3460697362966942E-01_dp, 5.4321881683681905E-02_dp /), a5 = (/&
-1.3460697362966942E-01_dp, 5.4321881683681905E-02_dp /)
REAL(KIND=dp), DIMENSION(510), PARAMETER :: a5 = (/&
-1.0306557157615706E-02_dp,8.2846134626133292E+00_dp, &
-8.0838138618414457E-01_dp, -6.7434278259781932E-01_dp, &
3.4154350399965178E-01_dp,-2.6969855520786901E-01_dp, &
@ -14125,7 +14134,8 @@
7.5607028303424113E+03_dp,-5.8984755977119921E+03_dp, &
4.2500229634280931E+03_dp, -2.6366823005050137E+03_dp, &
1.1101454768091173E+03_dp,-2.2141619218110822E+02_dp,&
6.6614484110205842E+04_dp, -4.7108388287965288E+04_dp /), a6 = (/&
6.6614484110205842E+04_dp, -4.7108388287965288E+04_dp /)
REAL(KIND=dp), DIMENSION(510), PARAMETER :: a6 = (/&
-1.9523320398634307E+04_dp, 4.0705057477236631E+04_dp,&
-2.6182350826008271E+04_dp, 2.0606177082035400E+04_dp, &
-2.6289727061071782E+04_dp, 2.6497961110492906E+04_dp,&

18
src/mp2_direct_method.F
View file

@ -125,15 +125,15 @@ MODULE mp2_direct_method
iiB, ij_elem_max, ikind, index_ij_rec, index_ij_send, index_kl, &
index_proc_ij, index_proc_shift, irep, iset, jatom, jatom_end, &
jatom_start, jjB, jkind, jset, katom, katom_end, katom_start, kkB, &
kkind, kset, l_max, latom, latom_end, latom_start, lkind, llB, lset, &
max_am, max_num_call_sec_transf
INTEGER :: max_pgf, max_set, multiple, my_num_call_sec_transf, n_threads, &
natom, ncob, ncos_max, nints, nkind, nneighbors, nseta, nsetb, &
nsgf_max, nspins, primitive_counter, proc_num, proc_receive, proc_send, &
R_offset_rec, Rsize_rec, S_offset_rec, same_size_kl_index, sgfb, &
sphi_a_u1, sphi_a_u2, sphi_a_u3, sphi_b_u1, sphi_b_u2, sphi_b_u3, &
sphi_c_u1, sphi_c_u2, sphi_c_u3, sphi_d_u1, sphi_d_u2, sphi_d_u3, &
Ssize_rec, stat, step_size, total_num_RS_task, unit_id
kkind, kset, l_max, latom, latom_end, latom_start, lkind, llB, lset
INTEGER :: max_am, max_num_call_sec_transf, max_pgf, max_set, multiple, &
my_num_call_sec_transf, n_threads, natom, ncob, ncos_max, nints, nkind, &
nneighbors, nseta, nsetb, nsgf_max, nspins, primitive_counter, &
proc_num, proc_receive, proc_send, R_offset_rec, Rsize_rec, &
S_offset_rec, same_size_kl_index, sgfb, sphi_a_u1, sphi_a_u2, &
sphi_a_u3, sphi_b_u1, sphi_b_u2, sphi_b_u3, sphi_c_u1, sphi_c_u2, &
sphi_c_u3, sphi_d_u1, sphi_d_u2, sphi_d_u3, Ssize_rec, stat, step_size, &
total_num_RS_task, unit_id
INTEGER(int_8) :: estimate_to_store_int, max_val_memory, mem_eris, &
mem_eris_disk, mem_max_val, n_processes, ncpu, neris_disk, &
neris_incore, neris_onthefly, neris_tmp, neris_total, nprim_ints, &

9
src/mp2_gpw.F
View file

@ -796,11 +796,10 @@ MODULE mp2_gpw
mepos_in_EX_group, my_A_batch_size, my_A_virtual_end, &
my_A_virtual_start, my_B_size, my_B_virtual_end, my_B_virtual_start, &
my_I_batch_size, my_I_occupied_end, my_I_occupied_start, my_q_position, &
ncol_local, nfullcols_total, nfullrows_total, ngroup, nrow_local, one, &
p, p_best, proc_receive
INTEGER :: proc_send, q, q_best, row, row_offset, row_size, size_EX, &
size_EX_send, size_of_exchange_group, stat, sub_sub_color, virtual, &
virtual_beta, wfn_calc, wfn_calc_best
ncol_local, nfullcols_total, nfullrows_total, ngroup, nrow_local, one, p
INTEGER :: p_best, proc_receive, proc_send, q, q_best, row, row_offset, &
row_size, size_EX, size_EX_send, size_of_exchange_group, stat, &
sub_sub_color, virtual, virtual_beta, wfn_calc, wfn_calc_best
INTEGER, ALLOCATABLE, DIMENSION(:) :: proc_map, sub_proc_map, &
vector_B_sizes, vector_batch_A_size_group, vector_batch_I_size_group
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: color_array, &

25
src/mp2_ri_gpw.F
View file

@ -1321,19 +1321,18 @@ MODULE mp2_ri_gpw
irep, jjB, kkB, kkk, last_I_block, last_J_block, Lend_pos, lll, &
Lstart_pos, max_ij_pairs, max_ijk, min_integ_group_size, my_B_size, &
my_B_size_beta, my_B_virtual_end, my_B_virtual_end_beta, &
my_B_virtual_start, my_B_virtual_start_beta, my_block_size, &
my_group_L_end, my_group_L_size
INTEGER :: my_group_L_size_orig, my_group_L_start, my_homo_beta, my_i, &
my_ij_pairs, my_ijk, my_j, my_k, my_new_group_L_size, &
my_num_dgemm_call, ngroup, num_block_per_group, num_IJ_blocks, &
num_integ_group, num_sing_ij, pos_integ_group, proc_receive, proc_send, &
proc_shift, rec_B_size, rec_B_virtual_end, rec_B_virtual_start, &
rec_block_size, rec_i, rec_ij_index, rec_j, rec_L_size, send_B_size, &
send_B_virtual_end, send_B_virtual_start, send_block_size, send_i, &
send_ij_index, send_ijk_index, send_j, send_k, send_L_size, &
start_point, stat, sub_P_color, sub_sub_color, total_ij_block, &
total_ij_pairs, total_ij_pairs_blocks
INTEGER :: total_ijk, virtual, virtual_beta
my_B_virtual_start, my_B_virtual_start_beta, my_block_size
INTEGER :: my_group_L_end, my_group_L_size, my_group_L_size_orig, &
my_group_L_start, my_homo_beta, my_i, my_ij_pairs, my_ijk, my_j, my_k, &
my_new_group_L_size, my_num_dgemm_call, ngroup, num_block_per_group, &
num_IJ_blocks, num_integ_group, num_sing_ij, pos_integ_group, &
proc_receive, proc_send, proc_shift, rec_B_size, rec_B_virtual_end, &
rec_B_virtual_start, rec_block_size, rec_i, rec_ij_index, rec_j, &
rec_L_size, send_B_size, send_B_virtual_end, send_B_virtual_start, &
send_block_size, send_i, send_ij_index, send_ijk_index, send_j, send_k, &
send_L_size, start_point, stat, sub_P_color, sub_sub_color
INTEGER :: total_ij_block, total_ij_pairs, total_ij_pairs_blocks, &
total_ijk, virtual, virtual_beta
INTEGER, ALLOCATABLE, DIMENSION(:) :: integ_group_pos2color_sub, &
new_sizes_array, num_ij_pairs, num_ijk, proc_map, proc_map_rep, &
sizes_array_orig, sub_proc_map

8
src/mp2_ri_grad.F
View file

@ -870,10 +870,10 @@ MODULE mp2_ri_grad
nprow_1i, nprow_2a, nrow_block, nrow_block_1i, nrow_block_2a, &
nrow_local, nrow_local_1i, nrow_local_2a, number_of_rec, &
number_of_send, proc_receive, proc_receive_static, proc_send, &
proc_send_ex, proc_send_static, proc_send_sub
INTEGER :: proc_shift, rec_col_size, rec_counter, rec_row_size, &
send_col_size, send_counter, send_pcol, send_prow, send_row_size, &
size_rec_buffer, size_send_buffer, stat
proc_send_ex
INTEGER :: proc_send_static, proc_send_sub, proc_shift, rec_col_size, &
rec_counter, rec_row_size, send_col_size, send_counter, send_pcol, &
send_prow, send_row_size, size_rec_buffer, size_send_buffer, stat
INTEGER, ALLOCATABLE, DIMENSION(:) :: iii_vet, map_rec_size, &
map_send_size, pos_info, pos_info_ex, proc_2_send_pos, proc_map_ex, &
req_send, sub_proc_map

3
src/mp2_ri_grad_util.F
View file

@ -594,7 +594,8 @@ MODULE mp2_ri_grad_util
rec_col_end, rec_col_size, rec_col_start, rec_counter, rec_pcol, &
rec_prow, rec_row_end, rec_row_size, rec_row_start, ref_send_pcol, &
ref_send_prow, send_counter, send_pcol, send_prow, size_rec_buffer, &
size_send_buffer, start_col_block, start_row_block, stat
size_send_buffer, start_col_block, start_row_block
INTEGER :: stat
INTEGER, ALLOCATABLE, DIMENSION(:) :: iii_vet, index_col_rec, &
map_rec_size, map_send_size, &
req_send

9
src/mp2_ri_libint.F
View file

@ -461,11 +461,10 @@ MODULE mp2_ri_libint
L_B_i_start, L_B_k_end, L_B_k_start, l_max, latom, latom_end, &
latom_start, lkind, llB, lset, max_am, max_pgf, max_set, n_threads, &
natom, ncob, ncos_max, nints, nkind, nneighbors, nseta, nsetb, nsetc, &
nsetd, nsgf_max, nspins, orb_k_end, orb_k_start, orb_l_end, &
orb_l_start, primitive_counter
INTEGER :: sgfb, sphi_a_u1, sphi_a_u2, sphi_a_u3, sphi_b_u1, sphi_b_u2, &
sphi_b_u3, sphi_c_u1, sphi_c_u2, sphi_c_u3, sphi_d_u1, sphi_d_u2, &
sphi_d_u3, stat, unit_id, virtual
nsetd, nsgf_max, nspins, orb_k_end, orb_k_start, orb_l_end
INTEGER :: orb_l_start, primitive_counter, sgfb, sphi_a_u1, sphi_a_u2, &
sphi_a_u3, sphi_b_u1, sphi_b_u2, sphi_b_u3, sphi_c_u1, sphi_c_u2, &
sphi_c_u3, sphi_d_u1, sphi_d_u2, sphi_d_u3, stat, unit_id, virtual
INTEGER(int_8) :: estimate_to_store_int, max_val_memory, mem_eris, &
mem_eris_disk, mem_max_val, n_processes, ncpu, neris_disk, &
neris_incore, neris_onthefly, neris_tmp, neris_total, nprim_ints, &

18
src/qs_dispersion_pairpot.F
View file

@ -1443,14 +1443,16 @@ CONTAINS
16.37_dp, 12.64_dp, 12.47_dp, 12.01_dp, 24.67_dp, 24.67_dp, 24.67_dp, &
24.67_dp, 24.67_dp, 24.67_dp, 24.67_dp, 24.67_dp, 24.67_dp, 24.67_dp, &
24.67_dp, 24.67_dp, 37.32_dp, 38.71_dp, 38.44_dp, 31.74_dp, 31.50_dp, &
29.99_dp /), rval = (/1.001_dp, 1.012_dp, 0.825_dp, 1.408_dp, 1.485_dp, &
1.452_dp, 1.397_dp, 1.342_dp, 1.287_dp, 1.243_dp, 1.144_dp, 1.364_dp, &
1.639_dp, 1.716_dp, 1.705_dp, 1.683_dp, 1.639_dp, 1.595_dp, 1.485_dp, &
1.474_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, &
1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.650_dp, 1.727_dp, 1.760_dp, &
1.771_dp, 1.749_dp, 1.727_dp, 1.628_dp, 1.606_dp, 1.639_dp, 1.639_dp, &
1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, &
1.639_dp, 1.672_dp, 1.804_dp, 1.881_dp, 1.892_dp, 1.892_dp, 1.881_dp /)
29.99_dp /)
REAL(KIND=dp), DIMENSION(54), PARAMETER :: rval = (/1.001_dp, 1.012_dp, &
0.825_dp, 1.408_dp, 1.485_dp, 1.452_dp, 1.397_dp, 1.342_dp, 1.287_dp, &
1.243_dp, 1.144_dp, 1.364_dp, 1.639_dp, 1.716_dp, 1.705_dp, 1.683_dp, &
1.639_dp, 1.595_dp, 1.485_dp, 1.474_dp, 1.562_dp, 1.562_dp, 1.562_dp, &
1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, &
1.650_dp, 1.727_dp, 1.760_dp, 1.771_dp, 1.749_dp, 1.727_dp, 1.628_dp, &
1.606_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, &
1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.672_dp, 1.804_dp, 1.881_dp, &
1.892_dp, 1.892_dp, 1.881_dp /)
!
! GRIMME DISPERSION PARAMETERS

16
src/rpa_ri_gpw.F
View file

@ -104,10 +104,9 @@ MODULE rpa_ri_gpw
my_group_L_end, my_group_L_size, my_group_L_start, my_homo_beta, &
my_ia_end, my_ia_end_beta, my_ia_size, my_ia_size_beta, my_ia_start, &
my_ia_start_beta, ngroup, num_integ_group, num_integ_points, occ_high, &
occ_low, pos_integ_group, proc_receive, proc_send, proc_shift, &
rec_B_size
INTEGER :: rec_B_virtual_end, rec_B_virtual_start, stat, virtual, &
virtual_beta
occ_low, pos_integ_group, proc_receive, proc_send
INTEGER :: proc_shift, rec_B_size, rec_B_virtual_end, &
rec_B_virtual_start, stat, virtual, virtual_beta
INTEGER, ALLOCATABLE, DIMENSION(:) :: ends_ia, ends_ia_beta, &
sizes_ia, sizes_ia_beta, &
starts_ia, starts_ia_beta, &
@ -614,10 +613,11 @@ MODULE rpa_ri_gpw
num_rec_cols, number_of_rec, number_of_send, proc_receive, &
proc_receive_static, proc_send, proc_send_static, proc_shift, &
rec_counter, rec_ia_end, rec_ia_size, rec_ia_start, rec_L_end, &
rec_L_size, rec_L_start, rec_pcol, rec_prow
INTEGER :: ref_send_pcol, ref_send_prow, row_col_proc_ratio, &
send_counter, send_pcol, send_prow, size_rec_buffer, size_send_buffer, &
start_col_block, start_row_block, stat, sub_sub_color
rec_L_size
INTEGER :: rec_L_start, rec_pcol, rec_prow, ref_send_pcol, ref_send_prow, &
row_col_proc_ratio, send_counter, send_pcol, send_prow, &
size_rec_buffer, size_send_buffer, start_col_block, start_row_block, &
stat, sub_sub_color
INTEGER, ALLOCATABLE, DIMENSION(:) :: iii_vet, index_col_rec, &
map_rec_size, map_send_size, &
req_send, RPA_proc_map

80
src/se_core_matrix.F
View file

@ -707,26 +707,26 @@ SUBROUTINE makeS(R,nra,nrb,ZSA,ZSB,ZPA,ZPB,S)
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 6, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 4, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 7, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 5, 0, 0, 5, 0 /) , (/ 4, 4,20/) ), mb5 = &
RESHAPE( (/ 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, &
2, 0, 3, 3, 3, 3, 4, 3, 3, 3, 3, 4, 3, 3, 3, 3, 4, 0, &
0, 4, 4, 0, 0, 4, 0, 4, 4, 0, 4, 4, 0, 4, 0, 0, 1, 0, &
0, 1, 2, 0, 5, 0, 0, 6, 0, 0, 5, 0, 6, 0, 0, 1, 5, 0, &
0, 5, 1, 1, 5, 2, 5, 5, 1, 5, 2, 0, 0, 2, 1, 0, 0, 1, &
6, 2, 1, 4, 1, 1, 6, 1, 8, 0, 0, 0, 2, 0, 0, 2, 3, 0, &
2, 0, 6, 2, 3, 6, 4, 0, 0, 0, 3, 0, 0, 3, 4, 0, 3, 0, &
2, 3, 4, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 0, &
0, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 3, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 4, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 5, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 /) , &
(/ 4, 4,20/) )
0, 0, 0, 0, 0, 0, 5, 0, 0, 5, 0 /) , (/ 4, 4,20/) )
INTEGER, DIMENSION(4, 4, 20), PARAMETER :: mb5 = RESHAPE( (/ 2, 2, 2, &
2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 0, 3, 3, 3, 3, 4&
, 3, 3, 3, 3, 4, 3, 3, 3, 3, 4, 0, 0, 4, 4, 0, 0, 4, 0&
, 4, 4, 0, 4, 4, 0, 4, 0, 0, 1, 0, 0, 1, 2, 0, 5, 0, 0&
, 6, 0, 0, 5, 0, 6, 0, 0, 1, 5, 0, 0, 5, 1, 1, 5, 2, 5&
, 5, 1, 5, 2, 0, 0, 2, 1, 0, 0, 1, 6, 2, 1, 4, 1, 1, 6&
, 1, 8, 0, 0, 0, 2, 0, 0, 2, 3, 0, 2, 0, 6, 2, 3, 6, 4&
, 0, 0, 0, 3, 0, 0, 3, 4, 0, 3, 0, 2, 3, 4, 2, 6, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 7, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 4, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 5, 0, 0, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 /) , (/ 4, 4,20/) )
INTEGER :: k, k1, k2, mu
REAL(kind=dp) :: cp, ct, fac1, fac2, J, Jc, &
@ -1176,26 +1176,26 @@ SUBROUTINE makedS(R,nra,nrb,ZSA,ZSB,ZPA,ZPB,dS)
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 6, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 4, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 7, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 5, 0, 0, 5, 0 /) , (/ 4, 4,20/) ), mb5 = &
RESHAPE( (/ 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, &
2, 0, 3, 3, 3, 3, 4, 3, 3, 3, 3, 4, 3, 3, 3, 3, 4, 0, &
0, 4, 4, 0, 0, 4, 0, 4, 4, 0, 4, 4, 0, 4, 0, 0, 1, 0, &
0, 1, 2, 0, 5, 0, 0, 6, 0, 0, 5, 0, 6, 0, 0, 1, 5, 0, &
0, 5, 1, 1, 5, 2, 5, 5, 1, 5, 2, 0, 0, 2, 1, 0, 0, 1, &
6, 2, 1, 4, 1, 1, 6, 1, 8, 0, 0, 0, 2, 0, 0, 2, 3, 0, &
2, 0, 6, 2, 3, 6, 4, 0, 0, 0, 3, 0, 0, 3, 4, 0, 3, 0, &
2, 3, 4, 2, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 0, &
0, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 3, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 4, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 5, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 /) , &
(/ 4, 4,20/) )
0, 0, 0, 0, 0, 0, 5, 0, 0, 5, 0 /) , (/ 4, 4,20/) )
INTEGER, DIMENSION(4, 4, 20), PARAMETER :: mb5 = RESHAPE( (/ 2, 2, 2, &
2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 0, 3, 3, 3, 3, 4&
, 3, 3, 3, 3, 4, 3, 3, 3, 3, 4, 0, 0, 4, 4, 0, 0, 4, 0&
, 4, 4, 0, 4, 4, 0, 4, 0, 0, 1, 0, 0, 1, 2, 0, 5, 0, 0&
, 6, 0, 0, 5, 0, 6, 0, 0, 1, 5, 0, 0, 5, 1, 1, 5, 2, 5&
, 5, 1, 5, 2, 0, 0, 2, 1, 0, 0, 1, 6, 2, 1, 4, 1, 1, 6&
, 1, 8, 0, 0, 0, 2, 0, 0, 2, 3, 0, 2, 0, 6, 2, 3, 6, 4&
, 0, 0, 0, 3, 0, 0, 3, 4, 0, 3, 0, 2, 3, 4, 2, 6, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 7, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 4, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 5, 0, 0, 5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0&
, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 /) , (/ 4, 4,20/) )
INTEGER :: k, k1, k2, mu
REAL(kind=dp) :: cp, ct, dJ, dJc, dJcc, dJss, &

11
src/statistical_methods.F
View file

@ -56,9 +56,9 @@ CONTAINS
c5(4) = (/ -1.5861_dp, -0.31082_dp, -0.083751_dp, 0.0038915_dp /), &
c6(3) = (/ -0.4803_dp, -0.082676_dp, 0.0030302_dp /), &
c7(2) = (/ 0.164_dp, 0.533_dp /), c8(2) = (/ 0.1736_dp, 0.315_dp /), &
c9(2) = (/ 0.256_dp, -0.00635_dp /), g(2) = (/ -2.273_dp, 0.459_dp /), &
one = 1.0_dp
REAL(KIND=dp), PARAMETER :: pi6 = 1.909859_dp, qtr = 0.25_dp, &
c9(2) = (/ 0.256_dp, -0.00635_dp /)
REAL(KIND=dp), PARAMETER :: g(2) = (/ -2.273_dp, 0.459_dp /), &
one = 1.0_dp, pi6 = 1.909859_dp, qtr = 0.25_dp, &
small = EPSILON(0.0_dp), sqrth = 0.70711_dp, stqr = 1.047198_dp, &
th = 0.375_dp, three = 3.0_dp, two = 2.0_dp, xx90 = 0.556_dp, &
xx95 = 0.622_dp, z90 = 1.2816_dp, z95 = 1.6449_dp, z99 = 2.3263_dp, &
@ -238,8 +238,9 @@ CONTAINS
d2 = 1.2021132975E-01_dp, e0 = 6.6579051150E+00_dp, &
e1 = 3.0812263860E+00_dp, e2 = 4.2868294337E-01_dp, &
e3 = 1.7337203997E-02_dp, f1 = 2.4197894225E-01_dp, &
f2 = 1.2258202635E-02_dp, half = 0.5_dp, one = 1.0_dp, &
split1 = 0.425_dp, split2 = 5.0_dp, zero = 0.0_dp
f2 = 1.2258202635E-02_dp, half = 0.5_dp, one = 1.0_dp
REAL(KIND=dp), PARAMETER :: split1 = 0.425_dp, split2 = 5.0_dp, &
zero = 0.0_dp
REAL(KIND=dp) :: q, r

242
src/xc/xc_b97.F
View file

@ -597,76 +597,77 @@ CONTAINS
chirhoarhoa, chirhoarhob, chirhob, chirhobrhob, e_c_u_0, e_c_u_01rhoa, &
e_c_u_01rhob, e_c_u_0rhoa, e_c_u_0rhoarhoa, e_c_u_0rhoarhob, &
e_c_u_0rhob, e_c_u_0rhobrhob, e_c_u_1rhoa, e_c_u_1rhob, e_lsda_c_a, &
e_lsda_c_a1rhoa, e_lsda_c_ab, e_lsda_c_abrhoa, e_lsda_c_abrhob, &
e_lsda_c_arhoa, e_lsda_c_arhoarhoa
REAL(kind=dp) :: e_lsda_c_b, e_lsda_c_b1rhob, e_lsda_c_brhob, &
e_lsda_c_brhobrhob, e_lsda_x_a, e_lsda_x_arhoa, e_lsda_x_b, &
e_lsda_x_brhob, epsilon_c_unif, epsilon_c_unif1rhoa, &
epsilon_c_unif1rhob, epsilon_c_unif_a, epsilon_c_unif_a1rhoa, &
epsilon_c_unif_arhoa, epsilon_c_unif_b, epsilon_c_unif_b1rhob, &
epsilon_c_unif_brhob, epsilon_c_unifrhoa, epsilon_c_unifrhob, exc, &
exc_norm_drhoa, exc_norm_drhoa_norm_drhoa, exc_norm_drhoa_norm_drhob, &
exc_norm_drhob, exc_norm_drhob_norm_drhob, exc_rhoa, &
exc_rhoa_norm_drhoa, exc_rhoa_norm_drhob, exc_rhoa_rhoa, exc_rhoa_rhob, &
exc_rhob, exc_rhob_norm_drhoa, exc_rhob_norm_drhob, exc_rhob_rhob
REAL(kind=dp) :: f, f1rhoa, f1rhob, frhoa, frhoarhoa, frhoarhob, frhob, &
frhobrhob, gamma_c_ab, gamma_c_ss, gamma_x, gc_a, gc_ab, &
gc_abnorm_drhoa, gc_abnorm_drhob, gc_abrhoa, gc_abrhob, gc_anorm_drhoa, &
gc_arhoa, gc_b, gc_bnorm_drhob, gc_brhob, gx_a, gx_anorm_drhoa, &
gx_arhoa, gx_b, gx_bnorm_drhob, gx_brhob, my_norm_drhoa, my_norm_drhob, &
my_rhoa, my_rhob, p_1, p_2, p_3, rho, rs, rs_a, rs_arhoa, rs_arhoarhoa, &
rs_b, rs_brhob, rs_brhobrhob, rsrhoa, rsrhoarhoa, rsrhoarhob, rsrhob, &
rsrhobrhob, s_a, s_a_2, s_a_21norm_drhoa, s_a_21rhoa, s_a_2norm_drhoa, &
s_a_2norm_drhoanorm_drhoa, s_a_2rhoa, s_a_2rhoanorm_drhoa, s_a_2rhoarhoa
REAL(kind=dp) :: s_anorm_drhoa, s_arhoa, s_arhoanorm_drhoa, s_arhoarhoa, &
e_lsda_c_a1rhoa, e_lsda_c_ab, e_lsda_c_abrhoa
REAL(kind=dp) :: e_lsda_c_abrhob, e_lsda_c_arhoa, e_lsda_c_arhoarhoa, &
e_lsda_c_b, e_lsda_c_b1rhob, e_lsda_c_brhob, e_lsda_c_brhobrhob, &
e_lsda_x_a, e_lsda_x_arhoa, e_lsda_x_b, e_lsda_x_brhob, epsilon_c_unif, &
epsilon_c_unif1rhoa, epsilon_c_unif1rhob, epsilon_c_unif_a, &
epsilon_c_unif_a1rhoa, epsilon_c_unif_arhoa, epsilon_c_unif_b, &
epsilon_c_unif_b1rhob, epsilon_c_unif_brhob, epsilon_c_unifrhoa, &
epsilon_c_unifrhob, exc, exc_norm_drhoa, exc_norm_drhoa_norm_drhoa, &
exc_norm_drhoa_norm_drhob, exc_norm_drhob, exc_norm_drhob_norm_drhob, &
exc_rhoa, exc_rhoa_norm_drhoa, exc_rhoa_norm_drhob, exc_rhoa_rhoa
REAL(kind=dp) :: exc_rhoa_rhob, exc_rhob, exc_rhob_norm_drhoa, &
exc_rhob_norm_drhob, exc_rhob_rhob, f, f1rhoa, f1rhob, frhoa, &
frhoarhoa, frhoarhob, frhob, frhobrhob, gamma_c_ab, gamma_c_ss, &
gamma_x, gc_a, gc_ab, gc_abnorm_drhoa, gc_abnorm_drhob, gc_abrhoa, &
gc_abrhob, gc_anorm_drhoa, gc_arhoa, gc_b, gc_bnorm_drhob, gc_brhob, &
gx_a, gx_anorm_drhoa, gx_arhoa, gx_b, gx_bnorm_drhob, gx_brhob, &
my_norm_drhoa, my_norm_drhob, my_rhoa, my_rhob, p_1, p_2, p_3, rho, rs, &
rs_a, rs_arhoa, rs_arhoarhoa, rs_b, rs_brhob, rs_brhobrhob, rsrhoa, &
rsrhoarhoa, rsrhoarhob, rsrhob, rsrhobrhob, s_a, s_a_2
REAL(kind=dp) :: s_a_21norm_drhoa, s_a_21rhoa, s_a_2norm_drhoa, &
s_a_2norm_drhoanorm_drhoa, s_a_2rhoa, s_a_2rhoanorm_drhoa, &
s_a_2rhoarhoa, s_anorm_drhoa, s_arhoa, s_arhoanorm_drhoa, s_arhoarhoa, &
s_avg_2, s_avg_21norm_drhoa, s_avg_21norm_drhob, s_avg_21rhoa, &
s_avg_21rhob, s_avg_2norm_drhoa, s_avg_2norm_drhoanorm_drhoa, &
s_avg_2norm_drhob, s_avg_2norm_drhobnorm_drhob, s_avg_2rhoa, &
s_avg_2rhoanorm_drhoa, s_avg_2rhoarhoa, s_avg_2rhob, &
s_avg_2rhobnorm_drhob, s_avg_2rhobrhob, s_b, s_b_2, s_b_21norm_drhob, &
s_b_21rhob, s_b_2norm_drhob, s_b_2norm_drhobnorm_drhob, s_b_2rhob, &
s_b_2rhobnorm_drhob, s_b_2rhobrhob, s_bnorm_drhob, s_brhob, &
s_b_2rhobnorm_drhob
REAL(kind=dp) :: s_b_2rhobrhob, s_bnorm_drhob, s_brhob, &
s_brhobnorm_drhob, s_brhobrhob, scale_c, scale_x, t1, t101, t1012, &
t1014, t102, t1047, t1049, t105, t106, t107
REAL(kind=dp) :: t108, t110, t1107, t112, t113, t1136, t1152, t1157, &
t116, t1161, t1165, t117, t1172, t1173, t1175, t12, t120, t1201, t1205, &
t122, t1236, t125, t127, t1270, t128, t129, t1299, t13, t1321, t1324, &
t133, t134, t1341, t1348, t1351, t1360, t1368, t138, t1388, t139, &
t1394, t14, t1406, t1407, t1419, t142, t1422, t1436, t1437, t144, &
t1440, t1451, t1452, t1455, t1457, t1458, t147, t149, t15, t150, t151, &
t155, t156, t1571, t1589, t1590, t1593, t16, t160, t1605, t161, t162, &
t163, t164, t165, t166, t167, t168, t170, t1719, t173, t1738, t1753, &
t176, t18, t186, t188, t191, t192, t194, t196, t197, t198, t199
REAL(kind=dp) :: t2, t20, t207, t208, t209, t21, t210, t212, t216, t220, &
t221, t222, t223, t224, t228, t232, t235, t236, t237, t239, t243, t244, &
t245, t246, t25, t250, t256, t257, t258, t26, t260, t264, t265, t266, &
t267, t27, t271, t277, t278, t279, t28, t285, t287, t289, t29, t290, &
t291, t293, t294, t295, t297, t299, t3, t301, t302, t304, t31, t312, &
t313, t314, t315, t316, t320, t324, t327, t328, t33, t336, t337, t338, &
t339, t34, t344, t345, t346, t347, t35, t36, t365, t367, t37, t370, &
t371, t374, t375, t376, t377, t396, t4, t40, t410, t42, t424, t43, &
t431, t433, t435, t437, t438, t439, t441, t443, t445, t446
REAL(kind=dp) :: t448, t456, t457, t458, t459, t46, t460, t464, t468, &
t471, t472, t48, t480, t484, t485, t486, t49, t50, t51, t512, t516, &
t539, t543, t55, t555, t56, t560, t564, t568, t575, t576, t577, t579, &
t6, t60, t600, t601, t605, t606, t608, t619, t62, t621, t626, t627, &
t631, t632, t633, t639, t644, t646, t647, t659, t66, t661, t662, t663, &
t67, t671, t673, t678, t679, t68, t683, t689, t69, t694, t7, t707, &
t709, t710, t711, t719, t721, t726, t727, t73, t731, t737, t74, t742, &
t755, t757, t758, t759, t764, t765, t766, t771, t772, t78, t790, t793, &
t796, t8, t80, t811, t818, t821, t830, t838, t84, t85, t858, t86
REAL(kind=dp) :: t864, t87, t876, t877, t889, t892, t906, t907, t91, &
t911, t913, t914, t92, t925, t926, t929, t930, t932, t933, t94, t97, &
t974, t976, t98, t981, t99, t993, u_c_a, u_c_a1rhoa, u_c_ab, &
t1014, t102, t1047, t1049, t105, t106, t107, t108, t110, t1107, t112, &
t113, t1136, t1152, t1157, t116, t1161, t1165, t117, t1172, t1173, &
t1175, t12, t120, t1201, t1205, t122, t1236, t125, t127, t1270, t128, &
t129, t1299, t13, t1321, t1324, t133, t134, t1341, t1348, t1351, t1360, &
t1368, t138, t1388, t139, t1394, t14, t1406, t1407, t1419, t142, t1422, &
t1436, t1437, t144, t1440, t1451, t1452, t1455, t1457, t1458, t147, &
t149, t15, t150, t151, t155, t156, t1571, t1589, t1590
REAL(kind=dp) :: t1593, t16, t160, t1605, t161, t162, t163, t164, t165, &
t166, t167, t168, t170, t1719, t173, t1738, t1753, t176, t18, t186, &
t188, t191, t192, t194, t196, t197, t198, t199, t2, t20, t207, t208, &
t209, t21, t210, t212, t216, t220, t221, t222, t223, t224, t228, t232, &
t235, t236, t237, t239, t243, t244, t245, t246, t25, t250, t256, t257, &
t258, t26, t260, t264, t265, t266, t267, t27, t271, t277, t278, t279, &
t28, t285, t287, t289, t29, t290, t291, t293, t294, t295, t297, t299, &
t3, t301, t302, t304, t31, t312, t313, t314, t315, t316, t320, t324, &
t327, t328, t33, t336, t337, t338
REAL(kind=dp) :: t339, t34, t344, t345, t346, t347, t35, t36, t365, t367, &
t37, t370, t371, t374, t375, t376, t377, t396, t4, t40, t410, t42, &
t424, t43, t431, t433, t435, t437, t438, t439, t441, t443, t445, t446, &
t448, t456, t457, t458, t459, t46, t460, t464, t468, t471, t472, t48, &
t480, t484, t485, t486, t49, t50, t51, t512, t516, t539, t543, t55, &
t555, t56, t560, t564, t568, t575, t576, t577, t579, t6, t60, t600, &
t601, t605, t606, t608, t619, t62, t621, t626, t627, t631, t632, t633, &
t639, t644, t646, t647, t659, t66, t661, t662, t663, t67, t671, t673, &
t678, t679, t68, t683, t689, t69, t694
REAL(kind=dp) :: t7, t707, t709, t710, t711, t719, t721, t726, t727, t73, &
t731, t737, t74, t742, t755, t757, t758, t759, t764, t765, t766, t771, &
t772, t78, t790, t793, t796, t8, t80, t811, t818, t821, t830, t838, &
t84, t85, t858, t86, t864, t87, t876, t877, t889, t892, t906, t907, &
t91, t911, t913, t914, t92, t925, t926, t929, t930, t932, t933, t94, &
t97, t974, t976, t98, t981, t99, t993, u_c_a, u_c_a1rhoa, u_c_ab, &
u_c_ab1rhoa, u_c_ab1rhob, u_c_abnorm_drhoa, u_c_abnorm_drhoanorm_drhoa, &
u_c_abnorm_drhoanorm_drhob, u_c_abnorm_drhob, &
u_c_abnorm_drhobnorm_drhob, u_c_abrhoa, u_c_abrhoanorm_drhoa, &
u_c_abrhoanorm_drhob, u_c_abrhoarhoa, u_c_abrhoarhob, u_c_abrhob, &
u_c_abrhobnorm_drhoa, u_c_abrhobnorm_drhob, u_c_abrhobrhob, &
u_c_abnorm_drhobnorm_drhob, u_c_abrhoa, u_c_abrhoanorm_drhoa
REAL(kind=dp) :: u_c_abrhoanorm_drhob, u_c_abrhoarhoa, u_c_abrhoarhob, &
u_c_abrhob, u_c_abrhobnorm_drhoa, u_c_abrhobnorm_drhob, u_c_abrhobrhob, &
u_c_anorm_drhoa, u_c_anorm_drhoanorm_drhoa, u_c_arhoa, &
u_c_arhoanorm_drhoa, u_c_arhoarhoa, u_c_b, u_c_b1rhob, u_c_bnorm_drhob
REAL(kind=dp) :: u_c_bnorm_drhobnorm_drhob, u_c_brhob, &
u_c_brhobnorm_drhob, u_c_brhobrhob, u_x_a, u_x_a1rhoa, u_x_anorm_drhoa, &
u_c_arhoanorm_drhoa, u_c_arhoarhoa, u_c_b, u_c_b1rhob, u_c_bnorm_drhob, &
u_c_bnorm_drhobnorm_drhob, u_c_brhob, u_c_brhobnorm_drhob, &
u_c_brhobrhob, u_x_a, u_x_a1rhoa, u_x_anorm_drhoa, &
u_x_anorm_drhoanorm_drhoa, u_x_arhoa, u_x_arhoanorm_drhoa, &
u_x_arhoarhoa, u_x_b, u_x_b1rhob, u_x_bnorm_drhob, &
u_x_bnorm_drhobnorm_drhob, u_x_brhob, u_x_brhobnorm_drhob, u_x_brhobrhob
@ -1632,76 +1633,77 @@ SUBROUTINE b97_lda_calc(rho_tot, norm_drho,&
chirhoarhoa, chirhoarhob, chirhob, chirhobrhob, e_c_u_0, e_c_u_01rhoa, &
e_c_u_01rhob, e_c_u_0rhoa, e_c_u_0rhoarhoa, e_c_u_0rhoarhob, &
e_c_u_0rhob, e_c_u_0rhobrhob, e_c_u_1rhoa, e_c_u_1rhob, e_lsda_c_a, &
e_lsda_c_a1rhoa, e_lsda_c_ab, e_lsda_c_abrhoa, e_lsda_c_abrhob, &
e_lsda_c_arhoa, e_lsda_c_arhoarhoa
REAL(kind=dp) :: e_lsda_c_b, e_lsda_c_b1rhob, e_lsda_c_brhob, &
e_lsda_c_brhobrhob, e_lsda_x_a, e_lsda_x_arhoa, e_lsda_x_b, &
e_lsda_x_brhob, epsilon_c_unif, epsilon_c_unif1rhoa, &
epsilon_c_unif1rhob, epsilon_c_unif_a, epsilon_c_unif_a1rhoa, &
epsilon_c_unif_arhoa, epsilon_c_unif_b, epsilon_c_unif_b1rhob, &
epsilon_c_unif_brhob, epsilon_c_unifrhoa, epsilon_c_unifrhob, exc, &
exc_norm_drhoa, exc_norm_drhoa_norm_drhoa, exc_norm_drhoa_norm_drhob, &
exc_norm_drhob, exc_norm_drhob_norm_drhob, exc_rhoa, &
exc_rhoa_norm_drhoa, exc_rhoa_norm_drhob, exc_rhoa_rhoa, exc_rhoa_rhob, &
exc_rhob, exc_rhob_norm_drhoa, exc_rhob_norm_drhob, exc_rhob_rhob
REAL(kind=dp) :: f, f1rhoa, f1rhob, frhoa, frhoarhoa, frhoarhob, frhob, &
frhobrhob, gamma_c_ab, gamma_c_ss, gamma_x, gc_a, gc_ab, &
gc_abnorm_drhoa, gc_abnorm_drhob, gc_abrhoa, gc_abrhob, gc_anorm_drhoa, &
gc_arhoa, gc_b, gc_bnorm_drhob, gc_brhob, gx_a, gx_anorm_drhoa, &
gx_arhoa, gx_b, gx_bnorm_drhob, gx_brhob, my_norm_drhoa, my_norm_drhob, &
my_rhoa, my_rhob, p_1, p_2, p_3, rho, rs, rs_a, rs_arhoa, rs_arhoarhoa, &
rs_b, rs_brhob, rs_brhobrhob, rsrhoa, rsrhoarhoa, rsrhoarhob, rsrhob, &
rsrhobrhob, s_a, s_a_2, s_a_21norm_drhoa, s_a_21rhoa, s_a_2norm_drhoa, &
s_a_2norm_drhoanorm_drhoa, s_a_2rhoa, s_a_2rhoanorm_drhoa, s_a_2rhoarhoa
REAL(kind=dp) :: s_anorm_drhoa, s_arhoa, s_arhoanorm_drhoa, s_arhoarhoa, &
e_lsda_c_a1rhoa, e_lsda_c_ab, e_lsda_c_abrhoa
REAL(kind=dp) :: e_lsda_c_abrhob, e_lsda_c_arhoa, e_lsda_c_arhoarhoa, &
e_lsda_c_b, e_lsda_c_b1rhob, e_lsda_c_brhob, e_lsda_c_brhobrhob, &
e_lsda_x_a, e_lsda_x_arhoa, e_lsda_x_b, e_lsda_x_brhob, epsilon_c_unif, &
epsilon_c_unif1rhoa, epsilon_c_unif1rhob, epsilon_c_unif_a, &
epsilon_c_unif_a1rhoa, epsilon_c_unif_arhoa, epsilon_c_unif_b, &
epsilon_c_unif_b1rhob, epsilon_c_unif_brhob, epsilon_c_unifrhoa, &
epsilon_c_unifrhob, exc, exc_norm_drhoa, exc_norm_drhoa_norm_drhoa, &
exc_norm_drhoa_norm_drhob, exc_norm_drhob, exc_norm_drhob_norm_drhob, &
exc_rhoa, exc_rhoa_norm_drhoa, exc_rhoa_norm_drhob, exc_rhoa_rhoa
REAL(kind=dp) :: exc_rhoa_rhob, exc_rhob, exc_rhob_norm_drhoa, &
exc_rhob_norm_drhob, exc_rhob_rhob, f, f1rhoa, f1rhob, frhoa, &
frhoarhoa, frhoarhob, frhob, frhobrhob, gamma_c_ab, gamma_c_ss, &
gamma_x, gc_a, gc_ab, gc_abnorm_drhoa, gc_abnorm_drhob, gc_abrhoa, &
gc_abrhob, gc_anorm_drhoa, gc_arhoa, gc_b, gc_bnorm_drhob, gc_brhob, &
gx_a, gx_anorm_drhoa, gx_arhoa, gx_b, gx_bnorm_drhob, gx_brhob, &
my_norm_drhoa, my_norm_drhob, my_rhoa, my_rhob, p_1, p_2, p_3, rho, rs, &
rs_a, rs_arhoa, rs_arhoarhoa, rs_b, rs_brhob, rs_brhobrhob, rsrhoa, &
rsrhoarhoa, rsrhoarhob, rsrhob, rsrhobrhob, s_a, s_a_2
REAL(kind=dp) :: s_a_21norm_drhoa, s_a_21rhoa, s_a_2norm_drhoa, &
s_a_2norm_drhoanorm_drhoa, s_a_2rhoa, s_a_2rhoanorm_drhoa, &
s_a_2rhoarhoa, s_anorm_drhoa, s_arhoa, s_arhoanorm_drhoa, s_arhoarhoa, &
s_avg_2, s_avg_21norm_drhoa, s_avg_21norm_drhob, s_avg_21rhoa, &
s_avg_21rhob, s_avg_2norm_drhoa, s_avg_2norm_drhoanorm_drhoa, &
s_avg_2norm_drhob, s_avg_2norm_drhobnorm_drhob, s_avg_2rhoa, &
s_avg_2rhoanorm_drhoa, s_avg_2rhoarhoa, s_avg_2rhob, &
s_avg_2rhobnorm_drhob, s_avg_2rhobrhob, s_b, s_b_2, s_b_21norm_drhob, &
s_b_21rhob, s_b_2norm_drhob, s_b_2norm_drhobnorm_drhob, s_b_2rhob, &
s_b_2rhobnorm_drhob, s_b_2rhobrhob, s_bnorm_drhob, s_brhob, &
s_b_2rhobnorm_drhob
REAL(kind=dp) :: s_b_2rhobrhob, s_bnorm_drhob, s_brhob, &
s_brhobnorm_drhob, s_brhobrhob, scale_c, scale_x, t1, t101, t1012, &
t1014, t102, t1047, t1049, t105, t106, t107
REAL(kind=dp) :: t108, t110, t1107, t112, t113, t1136, t1152, t1157, &
t116, t1161, t1165, t117, t1172, t1173, t1175, t12, t120, t1201, t1205, &
t122, t1236, t125, t127, t1270, t128, t129, t1299, t13, t1321, t1324, &
t133, t134, t1341, t1348, t1351, t1360, t1368, t138, t1388, t139, &
t1394, t14, t1406, t1407, t1419, t142, t1422, t1436, t1437, t144, &
t1440, t1451, t1452, t1455, t1457, t1458, t147, t149, t15, t150, t151, &
t155, t156, t1571, t1589, t1590, t1593, t16, t160, t1605, t161, t162, &
t163, t164, t165, t166, t167, t168, t170, t1719, t173, t1738, t1753, &
t176, t18, t186, t188, t191, t192, t194, t196, t197, t198, t199
REAL(kind=dp) :: t2, t20, t207, t208, t209, t21, t210, t212, t216, t220, &
t221, t222, t223, t224, t228, t232, t235, t236, t237, t239, t243, t244, &
t245, t246, t25, t250, t256, t257, t258, t26, t260, t264, t265, t266, &
t267, t27, t271, t277, t278, t279, t28, t285, t287, t289, t29, t290, &
t291, t293, t294, t295, t297, t299, t3, t301, t302, t304, t31, t312, &
t313, t314, t315, t316, t320, t324, t327, t328, t33, t336, t337, t338, &
t339, t34, t344, t345, t346, t347, t35, t36, t365, t367, t37, t370, &
t371, t374, t375, t376, t377, t396, t4, t40, t410, t42, t424, t43, &
t431, t433, t435, t437, t438, t439, t441, t443, t445, t446
REAL(kind=dp) :: t448, t456, t457, t458, t459, t46, t460, t464, t468, &
t471, t472, t48, t480, t484, t485, t486, t49, t50, t51, t512, t516, &
t539, t543, t55, t555, t56, t560, t564, t568, t575, t576, t577, t579, &
t6, t60, t600, t601, t605, t606, t608, t619, t62, t621, t626, t627, &
t631, t632, t633, t639, t644, t646, t647, t659, t66, t661, t662, t663, &
t67, t671, t673, t678, t679, t68, t683, t689, t69, t694, t7, t707, &
t709, t710, t711, t719, t721, t726, t727, t73, t731, t737, t74, t742, &
t755, t757, t758, t759, t764, t765, t766, t771, t772, t78, t790, t793, &
t796, t8, t80, t811, t818, t821, t830, t838, t84, t85, t858, t86
REAL(kind=dp) :: t864, t87, t876, t877, t889, t892, t906, t907, t91, &
t911, t913, t914, t92, t925, t926, t929, t930, t932, t933, t94, t97, &
t974, t976, t98, t981, t99, t993, u_c_a, u_c_a1rhoa, u_c_ab, &
t1014, t102, t1047, t1049, t105, t106, t107, t108, t110, t1107, t112, &
t113, t1136, t1152, t1157, t116, t1161, t1165, t117, t1172, t1173, &
t1175, t12, t120, t1201, t1205, t122, t1236, t125, t127, t1270, t128, &
t129, t1299, t13, t1321, t1324, t133, t134, t1341, t1348, t1351, t1360, &
t1368, t138, t1388, t139, t1394, t14, t1406, t1407, t1419, t142, t1422, &
t1436, t1437, t144, t1440, t1451, t1452, t1455, t1457, t1458, t147, &
t149, t15, t150, t151, t155, t156, t1571, t1589, t1590
REAL(kind=dp) :: t1593, t16, t160, t1605, t161, t162, t163, t164, t165, &
t166, t167, t168, t170, t1719, t173, t1738, t1753, t176, t18, t186, &
t188, t191, t192, t194, t196, t197, t198, t199, t2, t20, t207, t208, &
t209, t21, t210, t212, t216, t220, t221, t222, t223, t224, t228, t232, &
t235, t236, t237, t239, t243, t244, t245, t246, t25, t250, t256, t257, &
t258, t26, t260, t264, t265, t266, t267, t27, t271, t277, t278, t279, &
t28, t285, t287, t289, t29, t290, t291, t293, t294, t295, t297, t299, &
t3, t301, t302, t304, t31, t312, t313, t314, t315, t316, t320, t324, &
t327, t328, t33, t336, t337, t338
REAL(kind=dp) :: t339, t34, t344, t345, t346, t347, t35, t36, t365, t367, &
t37, t370, t371, t374, t375, t376, t377, t396, t4, t40, t410, t42, &
t424, t43, t431, t433, t435, t437, t438, t439, t441, t443, t445, t446, &
t448, t456, t457, t458, t459, t46, t460, t464, t468, t471, t472, t48, &
t480, t484, t485, t486, t49, t50, t51, t512, t516, t539, t543, t55, &
t555, t56, t560, t564, t568, t575, t576, t577, t579, t6, t60, t600, &
t601, t605, t606, t608, t619, t62, t621, t626, t627, t631, t632, t633, &
t639, t644, t646, t647, t659, t66, t661, t662, t663, t67, t671, t673, &
t678, t679, t68, t683, t689, t69, t694
REAL(kind=dp) :: t7, t707, t709, t710, t711, t719, t721, t726, t727, t73, &
t731, t737, t74, t742, t755, t757, t758, t759, t764, t765, t766, t771, &
t772, t78, t790, t793, t796, t8, t80, t811, t818, t821, t830, t838, &
t84, t85, t858, t86, t864, t87, t876, t877, t889, t892, t906, t907, &
t91, t911, t913, t914, t92, t925, t926, t929, t930, t932, t933, t94, &
t97, t974, t976, t98, t981, t99, t993, u_c_a, u_c_a1rhoa, u_c_ab, &
u_c_ab1rhoa, u_c_ab1rhob, u_c_abnorm_drhoa, u_c_abnorm_drhoanorm_drhoa, &
u_c_abnorm_drhoanorm_drhob, u_c_abnorm_drhob, &
u_c_abnorm_drhobnorm_drhob, u_c_abrhoa, u_c_abrhoanorm_drhoa, &
u_c_abrhoanorm_drhob, u_c_abrhoarhoa, u_c_abrhoarhob, u_c_abrhob, &
u_c_abrhobnorm_drhoa, u_c_abrhobnorm_drhob, u_c_abrhobrhob, &
u_c_abnorm_drhobnorm_drhob, u_c_abrhoa, u_c_abrhoanorm_drhoa
REAL(kind=dp) :: u_c_abrhoanorm_drhob, u_c_abrhoarhoa, u_c_abrhoarhob, &
u_c_abrhob, u_c_abrhobnorm_drhoa, u_c_abrhobnorm_drhob, u_c_abrhobrhob, &
u_c_anorm_drhoa, u_c_anorm_drhoanorm_drhoa, u_c_arhoa, &
u_c_arhoanorm_drhoa, u_c_arhoarhoa, u_c_b, u_c_b1rhob, u_c_bnorm_drhob
REAL(kind=dp) :: u_c_bnorm_drhobnorm_drhob, u_c_brhob, &
u_c_brhobnorm_drhob, u_c_brhobrhob, u_x_a, u_x_a1rhoa, u_x_anorm_drhoa, &
u_c_arhoanorm_drhoa, u_c_arhoarhoa, u_c_b, u_c_b1rhob, u_c_bnorm_drhob, &
u_c_bnorm_drhobnorm_drhob, u_c_brhob, u_c_brhobnorm_drhob, &
u_c_brhobrhob, u_x_a, u_x_a1rhoa, u_x_anorm_drhoa, &
u_x_anorm_drhoanorm_drhoa, u_x_arhoa, u_x_arhoanorm_drhoa, &
u_x_arhoarhoa, u_x_b, u_x_b1rhob, u_x_bnorm_drhob, &
u_x_bnorm_drhobnorm_drhob, u_x_brhob, u_x_brhobnorm_drhob, u_x_brhobrhob

27
src/xc/xc_libxc.F
View file

@ -601,17 +601,16 @@ CONTAINS
e_ndrho_rhoa, e_ndrho_rhob, e_ndrho_tau_a, e_ndrho_tau_b, e_ndrhoa, &
e_ndrhoa_laplace_rhoa, e_ndrhoa_laplace_rhob, e_ndrhoa_ndrhoa, &
e_ndrhoa_ndrhob, e_ndrhoa_rhoa, e_ndrhoa_rhob, e_ndrhoa_tau_a, &
e_ndrhoa_tau_b, e_ndrhob, e_ndrhob_laplace_rhoa, e_ndrhob_laplace_rhob, &
e_ndrhob_ndrhob
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: e_ndrhob_rhoa, &
e_ndrhob_rhob, e_ndrhob_tau_a, e_ndrhob_tau_b, e_rhoa, &
e_rhoa_laplace_rhoa, e_rhoa_laplace_rhob, e_rhoa_rhoa, &
e_rhoa_rhoa_rhoa, e_rhoa_rhoa_rhob, e_rhoa_rhob, e_rhoa_rhob_rhob, &
e_rhoa_tau_a, e_rhoa_tau_b, e_rhob, e_rhob_laplace_rhoa, &
e_rhob_laplace_rhob, e_rhob_rhob, e_rhob_rhob_rhob, e_rhob_tau_a, &
e_rhob_tau_b, e_tau_a, e_tau_a_tau_a, e_tau_a_tau_b, e_tau_b, &
e_tau_b_tau_b, laplace_rhoa, laplace_rhob, norm_drho, norm_drhoa, &
norm_drhob, rhoa, rhob, tau_a, tau_b
e_ndrhoa_tau_b, e_ndrhob
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: e_ndrhob_laplace_rhoa, &
e_ndrhob_laplace_rhob, e_ndrhob_ndrhob, e_ndrhob_rhoa, e_ndrhob_rhob, &
e_ndrhob_tau_a, e_ndrhob_tau_b, e_rhoa, e_rhoa_laplace_rhoa, &
e_rhoa_laplace_rhob, e_rhoa_rhoa, e_rhoa_rhoa_rhoa, e_rhoa_rhoa_rhob, &
e_rhoa_rhob, e_rhoa_rhob_rhob, e_rhoa_tau_a, e_rhoa_tau_b, e_rhob, &
e_rhob_laplace_rhoa, e_rhob_laplace_rhob, e_rhob_rhob, &
e_rhob_rhob_rhob, e_rhob_tau_a, e_rhob_tau_b, e_tau_a, e_tau_a_tau_a, &
e_tau_a_tau_b, e_tau_b, e_tau_b_tau_b, laplace_rhoa, laplace_rhob, &
norm_drho, norm_drhoa, norm_drhob, rhoa, rhob, tau_a, tau_b
TYPE(xc_derivative_type), POINTER :: deriv
TYPE(xc_f90_pointer_t) :: xc_func, xc_info
@ -1554,9 +1553,9 @@ CONTAINS
e_ndrhoa_ndrhoa, e_ndrhoa_ndrhob, e_ndrhob_ndrhob, e_rhoa_laplace_rhoa, &
e_rhoa_laplace_rhob, e_rhob_laplace_rhoa, e_rhob_laplace_rhob, &
e_rhoa_tau_a, e_rhoa_tau_b, e_rhob_tau_a, e_rhob_tau_b, &
e_ndrho_laplace_rhoa, e_ndrho_laplace_rhob, e_ndrhoa_laplace_rhoa, &
e_ndrhoa_laplace_rhob, e_ndrhob_laplace_rhoa, e_ndrhob_laplace_rhob
REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_ndrho_tau_a, &
e_ndrho_laplace_rhoa, e_ndrho_laplace_rhob, e_ndrhoa_laplace_rhoa
REAL(KIND=dp), DIMENSION(*), INTENT(INOUT) :: e_ndrhoa_laplace_rhob, &
e_ndrhob_laplace_rhoa, e_ndrhob_laplace_rhob, e_ndrho_tau_a, &
e_ndrho_tau_b, e_ndrhoa_tau_a, e_ndrhoa_tau_b, e_ndrhob_tau_a, &
e_ndrhob_tau_b, e_laplace_rhoa_laplace_rhoa, &
e_laplace_rhoa_laplace_rhob, e_laplace_rhob_laplace_rhob, &

12
src/xc/xc_lyp.F
View file

@ -958,12 +958,12 @@ SUBROUTINE lyp_lsd_calc(rhoa, rhob, norm_drho, norm_drhoa, norm_drhob,&
t205, t206, t21, t210, t214, t215, t218, t22, t222, t228, t23, t232, &
t236, t238, t24, t243, t249, t25, t252, t253, t255, t257, t26, t260, &
t265, t268, t27, t270, t29, t3, t30, t304, t31, t310, t313, t316, t319, &
t322, t326, t329, t332, t334, t341, t35, t354, t356, t360, t363
REAL(kind=dp) :: t37, t373, t376, t381, t39, t391, t4, t40, t408, t41, &
t415, t419, t422, t430, t44, t445, t449, t45, t452, t46, t467, t47, &
t48, t483, t487, t49, t490, t5, t50, t505, t515, t519, t52, t520, t54, &
t56, t57, t6, t61, t62, t64, t66, t7, t72, t75, t78, t8, t82, t85, t86, &
t87, t88, t90, t92, t94, t95, t98, t99
t322, t326, t329, t332, t334, t341, t35, t354
REAL(kind=dp) :: t356, t360, t363, t37, t373, t376, t381, t39, t391, t4, &
t40, t408, t41, t415, t419, t422, t430, t44, t445, t449, t45, t452, &
t46, t467, t47, t48, t483, t487, t49, t490, t5, t50, t505, t515, t519, &
t52, t520, t54, t56, t57, t6, t61, t62, t64, t66, t7, t72, t75, t78, &
t8, t82, t85, t86, t87, t88, t90, t92, t94, t95, t98, t99
failure=.FALSE.
cf=0.3_dp*(3._dp*pi*pi)**(2._dp/3._dp)

8
src/xc/xc_lyp_adiabatic.F
View file

@ -511,10 +511,10 @@ CONTAINS
t21, t212, t216, t220, t222, t223, t225, t23, t231, t237, t24, t246, &
t25, t250, t259, t26, t266, t27, t270, t273, t276, t28, t280, t285, &
t288, t294, t3, t30, t300, t307, t31, t316, t32, t325, t348, t351, &
t355, t362, t387, t39, t394, t4, t41, t42, t421, t46, t47, t48, t49
REAL(KIND=dp) :: t5, t51, t55, t58, t6, t62, t63, t65, t67, t7, t73, t74, &
t76, t77, t78, t80, t83, t84, t85, t86, t87, t9, t90, t91, t94, t95, &
t96, t97
t355, t362, t387, t39, t394, t4, t41, t42
REAL(KIND=dp) :: t421, t46, t47, t48, t49, t5, t51, t55, t58, t6, t62, &
t63, t65, t67, t7, t73, t74, t76, t77, t78, t80, t83, t84, t85, t86, &
t87, t9, t90, t91, t94, t95, t96, t97
cf=0.3_dp*(3._dp*pi*pi)**(2._dp/3._dp)

187
src/xc/xc_pbe.F
View file

@ -472,54 +472,55 @@ SUBROUTINE pbe_lda_calc(rho, rho_1_3, norm_drho,&
ex_unif, ex_unif1rho, ex_unif1rhorho, ex_unif2rho, ex_unifrho, &
ex_unifrho1rho, ex_unifrhorho, Fx, Fx1rho, Fx1rhorho, Fx2rho, &
Fxnorm_drho, Fxnorm_drho1rho, Fxnorm_drhonorm_drho, Fxnorm_drhorho, &
Fxrho, Fxrho1rho, Fxrhorho, gamma_var, Hnorm_drho, Hnorm_drhonorm_drho, &
Hnorm_drhorho, k_f, k_f2rho, k_frho
REAL(kind=dp) :: k_frhorho, k_frhorhorho, k_s, k_s1rho, k_s1rhorho, &
k_s2rho, k_srho, k_srho1rho, k_srhorho, kappa, kf, kf2rho, kfrho, &
kfrhorho, kfrhorhorho, mu, my_norm_drho, my_rho, p_1, p_2, rs, rs2rho, &
rsrho, rsrhorho, rsrhorhorho, s, s1rho, s1rhorho, s2norm_drho, s2rho, &
snorm_drho, snorm_drho1rho, snorm_drhorho, srho, srho1rho, srhorho, t, &
t1, t1001, t1004, t1005, t1006, t1008, t101, t1011, t1012, t1013, &
t1014, t1016, t1017, t1018, t1019, t1022, t1024, t1026, t1028, t103, &
t1030, t1031, t1035, t1042, t1046, t1048, t105, t1050, t1052, t1054, &
t1055, t1060, t1061, t1062, t1067, t108, t1093, t1097, t11, t1103, t1104
REAL(kind=dp) :: t1106, t1109, t111, t1115, t1118, t1121, t1122, t1126, &
Fxrho, Fxrho1rho, Fxrhorho, gamma_var, Hnorm_drho, Hnorm_drhonorm_drho
REAL(kind=dp) :: Hnorm_drhorho, k_f, k_f2rho, k_frho, k_frhorho, &
k_frhorhorho, k_s, k_s1rho, k_s1rhorho, k_s2rho, k_srho, k_srho1rho, &
k_srhorho, kappa, kf, kf2rho, kfrho, kfrhorho, kfrhorhorho, mu, &
my_norm_drho, my_rho, p_1, p_2, rs, rs2rho, rsrho, rsrhorho, &
rsrhorhorho, s, s1rho, s1rhorho, s2norm_drho, s2rho, snorm_drho, &
snorm_drho1rho, snorm_drhorho, srho, srho1rho, srhorho, t, t1, t1001, &
t1004, t1005, t1006, t1008, t101, t1011, t1012, t1013, t1014, t1016, &
t1017, t1018, t1019, t1022, t1024, t1026, t1028, t103, t1030, t1031, &
t1035, t1042, t1046, t1048, t105, t1050, t1052, t1054, t1055
REAL(kind=dp) :: t1060, t1061, t1062, t1067, t108, t1093, t1097, t11, &
t1103, t1104, t1106, t1109, t111, t1115, t1118, t1121, t1122, t1126, &
t1129, t113, t114, t1148, t115, t1152, t1157, t1167, t1187, t119, &
t1196, t1203, t1218, t1226, t123, t124, t1249, t125, t126, t1262, &
t1263, t127, t1291, t1292, t1295, t13, t131, t1329, t1342, t135, t138, &
t1380, t1385, t1386, t1387, t1389, t139, t1393, t14, t140, t142, t146, &
t1468, t148, t1482, t149, t1492, t1493, t150, t1504, t1505, t151, &
t1511, t1515, t1521, t1525, t1528, t153, t1532, t1545, t155, t1565, &
t157, t1573, t158, t1584, t159, t1608, t1612, t162, t1628, t1629, t163, &
t1633, t164, t1646, t1652, t1660, t167, t1672, t1676, t168, t17, t170
REAL(kind=dp) :: t171, t1715, t1722, t175, t1758, t1759, t176, t1761, &
t177, t178, t179, t1797, t182, t183, t1838, t1851, t186, t187, t1878, &
t1889, t189, t19, t190, t1907, t191, t1922, t1927, t1933, t1937, t195, &
t1952, t196, t1964, t1965, t1968, t1969, t197, t1972, t198, t1990, &
t1rho, t1rhorho, t2, t20, t200, t202, t2020, t2024, t2028, t2031, t204, &
t2041, t208, t21, t214, t217, t218, t22, t226, t229, t230, t238, t239, &
t240, t241, t246, t252, t253, t255, t259, t26, t260, t261, t262, t265, &
t266, t267, t27, t271, t272, t273, t277, t278, t280, t281, t286, t290, &
t291, t293, t294, t295, t296, t297, t299, t2norm_drho
REAL(kind=dp) :: t2rho, t3, t305, t309, t310, t315, t317, t318, t321, &
t323, t324, t327, t329, t330, t331, t336, t338, t339, t340, t341, t348, &
t349, t354, t357, t359, t360, t361, t362, t369, t370, t371, t374, t377, &
t378, t381, t382, t384, t385, t387, t388, t390, t392, t393, t397, t4, &
t400, t401, t404, t408, t409, t410, t414, t417, t418, t423, t426, t427, &
t432, t435, t436, t438, t439, t440, t448, t449, t451, t456, t457, t458, &
t459, t461, t462, t463, t465, t466, t469, t470, t471, t472, t476, t487, &
t491, t496, t498, t5, t500, t503, t506, t507, t510, t513, t517, t521, &
t525, t529, t530, t535, t541, t548, t553, t556
REAL(kind=dp) :: t557, t559, t562, t566, t581, t586, t590, t591, t594, &
t598, t6, t605, t609, t611, t612, t614, t627, t645, t65, t654, t656, &
t661, t664, t669, t670, t671, t673, t675, t685, t69, t693, t7, t70, &
t701, t702, t71, t714, t717, t72, t720, t73, t74, t740, t743, t748, &
t75, t758, t77, t776, t78, t8, t80, t801, t809, t81, t812, t821, t825, &
t83, t831, t84, t85, t86, t868, t87, t877, t879, t88, t880, t885, t90, &
t91, t94, t940, t942, t943, t945, t946, t948, t95, t950, t951, t954, &
t967, t976, t98, t980, t982, t984, t989, t99, t990, t994, t995, t998, &
t999, tnorm_drho, tnorm_drho1rho, tnorm_drhorho, tnorm_drhorhorho
REAL(kind=dp) :: trho, trho1rho, trhorho, trhorhorho
t157, t1573, t158, t1584, t159, t1608, t1612, t162
REAL(kind=dp) :: t1628, t1629, t163, t1633, t164, t1646, t1652, t1660, &
t167, t1672, t1676, t168, t17, t170, t171, t1715, t1722, t175, t1758, &
t1759, t176, t1761, t177, t178, t179, t1797, t182, t183, t1838, t1851, &
t186, t187, t1878, t1889, t189, t19, t190, t1907, t191, t1922, t1927, &
t1933, t1937, t195, t1952, t196, t1964, t1965, t1968, t1969, t197, &
t1972, t198, t1990, t1rho, t1rhorho, t2, t20, t200, t202, t2020, t2024, &
t2028, t2031, t204, t2041, t208, t21, t214, t217, t218, t22, t226, &
t229, t230, t238, t239, t240, t241, t246, t252, t253, t255, t259, t26, &
t260, t261, t262, t265, t266, t267, t27
REAL(kind=dp) :: t271, t272, t273, t277, t278, t280, t281, t286, t290, &
t291, t293, t294, t295, t296, t297, t299, t2norm_drho, t2rho, t3, t305, &
t309, t310, t315, t317, t318, t321, t323, t324, t327, t329, t330, t331, &
t336, t338, t339, t340, t341, t348, t349, t354, t357, t359, t360, t361, &
t362, t369, t370, t371, t374, t377, t378, t381, t382, t384, t385, t387, &
t388, t390, t392, t393, t397, t4, t400, t401, t404, t408, t409, t410, &
t414, t417, t418, t423, t426, t427, t432, t435, t436, t438, t439, t440, &
t448, t449, t451, t456, t457, t458, t459, t461, t462, t463, t465, t466, &
t469, t470, t471, t472
REAL(kind=dp) :: t476, t487, t491, t496, t498, t5, t500, t503, t506, &
t507, t510, t513, t517, t521, t525, t529, t530, t535, t541, t548, t553, &
t556, t557, t559, t562, t566, t581, t586, t590, t591, t594, t598, t6, &
t605, t609, t611, t612, t614, t627, t645, t65, t654, t656, t661, t664, &
t669, t670, t671, t673, t675, t685, t69, t693, t7, t70, t701, t702, &
t71, t714, t717, t72, t720, t73, t74, t740, t743, t748, t75, t758, t77, &
t776, t78, t8, t80, t801, t809, t81, t812, t821, t825, t83, t831, t84, &
t85, t86, t868, t87, t877, t879, t88, t880, t885, t90, t91, t94, t940, &
t942, t943, t945, t946, t948, t95
REAL(kind=dp) :: t950, t951, t954, t967, t976, t98, t980, t982, t984, &
t989, t99, t990, t994, t995, t998, t999, tnorm_drho, tnorm_drho1rho, &
tnorm_drhorho, tnorm_drhorhorho, trho, trho1rho, trhorho, trhorhorho
!TYPE(section_vals_type), POINTER :: pbe_params
!, param
@ -1579,60 +1580,60 @@ SUBROUTINE pbe_lsd_calc(rhoa, rhob, norm_drho, norm_drhoa, norm_drhob,&
chirhoarhoa, chirhoarhob, chirhob, chirhobrhob, e_c_u_0, e_c_u_01rhoa, &
e_c_u_01rhob, e_c_u_0rhoa, e_c_u_0rhoarhoa, e_c_u_0rhoarhob, &
e_c_u_0rhob, e_c_u_0rhobrhob, e_c_u_1rhoa, e_c_u_1rhob, epsilon_c_unif, &
epsilon_c_unif1rhoa, epsilon_c_unif1rhob, epsilon_c_unifrhoa, &
epsilon_c_unifrhoarhoa
REAL(kind=dp) :: epsilon_c_unifrhoarhob, epsilon_c_unifrhob, &
epsilon_c_unifrhobrhob, epsilon_cGGA, epsilon_cGGArhoa, &
epsilon_cGGArhob, ex_unif_a, ex_unif_a1rhoa, ex_unif_arhoa, ex_unif_b, &
ex_unif_b1rhob, ex_unif_brhob, f, f1rhoa, f1rhob, frhoa, frhoarhoa, &
frhoarhob, frhob, frhobrhob, Fx_a, Fx_a1rhoa, Fx_anorm_drhoa, Fx_arhoa, &
Fx_b, Fx_b1rhob, Fx_bnorm_drhob, Fx_brhob, gamma_var, Hnorm_drho, &
k_frhoa, k_frhoarhoa, k_frhoarhob, k_frhob, k_s, k_s1rhoa, k_s1rhob, &
k_srhoa, k_srhob, kappa, kf_a, kf_arhoa, kf_arhoarhoa, kf_b, kf_brhob, &
kf_brhobrhob, mu, my_norm_drho, my_norm_drhoa, my_norm_drhob, my_rho, &
my_rhoa, my_rhob
REAL(kind=dp) :: p_1, p_2, p_3, phi, phi1rhoa, phi1rhob, phirhoa, &
phirhoarhoa, phirhoarhob, phirhob, phirhobrhob, rs, rsrhoa, rsrhoarhoa, &
rsrhoarhob, rsrhob, rsrhobrhob, s_a, s_a1rhoa, s_anorm_drhoa, s_arhoa, &
s_b, s_b1rhob, s_bnorm_drhob, s_brhob, t, t1, t100, t1000, t1001, t101, &
epsilon_c_unif1rhoa, epsilon_c_unif1rhob, epsilon_c_unifrhoa
REAL(kind=dp) :: epsilon_c_unifrhoarhoa, epsilon_c_unifrhoarhob, &
epsilon_c_unifrhob, epsilon_c_unifrhobrhob, epsilon_cGGA, &
epsilon_cGGArhoa, epsilon_cGGArhob, ex_unif_a, ex_unif_a1rhoa, &
ex_unif_arhoa, ex_unif_b, ex_unif_b1rhob, ex_unif_brhob, f, f1rhoa, &
f1rhob, frhoa, frhoarhoa, frhoarhob, frhob, frhobrhob, Fx_a, Fx_a1rhoa, &
Fx_anorm_drhoa, Fx_arhoa, Fx_b, Fx_b1rhob, Fx_bnorm_drhob, Fx_brhob, &
gamma_var, Hnorm_drho, k_frhoa, k_frhoarhoa, k_frhoarhob, k_frhob, k_s, &
k_s1rhoa, k_s1rhob, k_srhoa, k_srhob, kappa, kf_a, kf_arhoa, &
kf_arhoarhoa, kf_b, kf_brhob, kf_brhobrhob, mu, my_norm_drho
REAL(kind=dp) :: my_norm_drhoa, my_norm_drhob, my_rho, my_rhoa, my_rhob, &
p_1, p_2, p_3, phi, phi1rhoa, phi1rhob, phirhoa, phirhoarhoa, &
phirhoarhob, phirhob, phirhobrhob, rs, rsrhoa, rsrhoarhoa, rsrhoarhob, &
rsrhob, rsrhobrhob, s_a, s_a1rhoa, s_anorm_drhoa, s_arhoa, s_b, &
s_b1rhob, s_bnorm_drhob, s_brhob, t, t1, t100, t1000, t1001, t101, &
t102, t103, t1031, t1033, t1038, t104, t105, t1050, t1069, t107, t1071, &
t108, t110, t1104, t1106, t111, t112, t113, t115, t116, t1164, t118, &
t119, t1193, t12, t122, t1228, t123, t1231, t124, t125, t126, t1269, &
t1283, t1285, t1286, t1288, t129, t1291, t1293, t130, t1304, t131, &
t1327, t133, t1330, t1342, t1346, t135, t137, t1377, t14, t140
REAL(kind=dp) :: t1411, t142, t143, t1440, t146, t1462, t1465, t147, &
t148, t1482, t1489, t1492, t15, t150, t1501, t1514, t1520, t1529, t153, &
t1550, t1552, t1555, t156, t1588, t1590, t1591, t1599, t1602, t1603, &
t162, t163, t1630, t1632, t1635, t1638, t164, t1640, t165, t167, t1674, &
t1677, t1680, t1698, t171, t1711, t1712, t1713, t1739, t1741, t1743, &
t1748, t175, t176, t1765, t1766, t1767, t177, t178, t179, t18, t1801, &
t1829, t183, t1830, t1831, t1865, t187, t1871, t1876, t1888, t190, &
t1901, t191, t192, t1922, t194, t1949, t198, t199, t1rhoa, t1rhob, t2, &
t20, t200, t201, t205, t21, t211, t212, t213, t215, t219, t22
REAL(kind=dp) :: t220, t221, t222, t226, t23, t232, t233, t234, t240, &
t242, t244, t245, t246, t248, t249, t250, t252, t254, t256, t257, t259, &
t262, t266, t268, t269, t27, t272, t273, t274, t277, t278, t28, t280, &
t281, t282, t284, t285, t286, t289, t293, t294, t297, t298, t299, t3, &
t302, t303, t305, t306, t310, t311, t312, t313, t314, t317, t318, t32, &
t321, t324, t325, t326, t329, t335, t336, t337, t34, t340, t341, t344, &
t346, t350, t368, t38, t382, t39, t396, t4, t40, t403, t405, t407, &
t409, t41, t410, t411, t413, t415, t417, t427, t429, t432, t436, t439, &
t442, t444, t445, t45, t453, t456, t457, t46, t460, t466
REAL(kind=dp) :: t467, t468, t471, t472, t475, t477, t481, t488, t493, &
t494, t5, t50, t502, t505, t506, t518, t519, t52, t523, t525, t536, &
t538, t543, t544, t548, t549, t550, t556, t56, t561, t563, t564, t57, &
t576, t578, t579, t58, t580, t588, t59, t590, t595, t596, t6, t600, &
t606, t611, t624, t626, t627, t628, t63, t636, t638, t64, t643, t644, &
t648, t654, t659, t66, t672, t674, t675, t676, t681, t682, t687, t69, &
t7, t70, t705, t708, t71, t711, t72, t726, t73, t733, t736, t74, t745, &
t75, t750, t755, t763, t767, t768, t77, t775, t776, t779, t78, t785, &
t789, t79, t795, t798, t8, t80, t801, t812, t82, t820, t821
REAL(kind=dp) :: t822, t823, t825, t828, t839, t84, t840, t85, t851, &
t858, t865, t867, t868, t87, t876, t879, t88, t880, t9, t90, t904, &
t908, t909, t91, t911, t914, t917, t919, t92, t924, t93, t936, t94, &
t944, t95, t953, t959, t96, t962, t965, t966, t967, t97, t98, t985, &
t998, t999, tnorm_drho, trhoa, trhoanorm_drho, trhoarhoa, trhoarhob, &
trhob, trhobnorm_drho, trhobrhob
t1283, t1285, t1286, t1288, t129, t1291, t1293
REAL(kind=dp) :: t130, t1304, t131, t1327, t133, t1330, t1342, t1346, &
t135, t137, t1377, t14, t140, t1411, t142, t143, t1440, t146, t1462, &
t1465, t147, t148, t1482, t1489, t1492, t15, t150, t1501, t1514, t1520, &
t1529, t153, t1550, t1552, t1555, t156, t1588, t1590, t1591, t1599, &
t1602, t1603, t162, t163, t1630, t1632, t1635, t1638, t164, t1640, &
t165, t167, t1674, t1677, t1680, t1698, t171, t1711, t1712, t1713, &
t1739, t1741, t1743, t1748, t175, t176, t1765, t1766, t1767, t177, &
t178, t179, t18, t1801, t1829, t183, t1830, t1831, t1865, t187, t1871, &
t1876, t1888, t190, t1901, t191, t192, t1922
REAL(kind=dp) :: t194, t1949, t198, t199, t1rhoa, t1rhob, t2, t20, t200, &
t201, t205, t21, t211, t212, t213, t215, t219, t22, t220, t221, t222, &
t226, t23, t232, t233, t234, t240, t242, t244, t245, t246, t248, t249, &
t250, t252, t254, t256, t257, t259, t262, t266, t268, t269, t27, t272, &
t273, t274, t277, t278, t28, t280, t281, t282, t284, t285, t286, t289, &
t293, t294, t297, t298, t299, t3, t302, t303, t305, t306, t310, t311, &
t312, t313, t314, t317, t318, t32, t321, t324, t325, t326, t329, t335, &
t336, t337, t34, t340, t341, t344, t346, t350, t368, t38, t382, t39, &
t396, t4, t40, t403, t405, t407
REAL(kind=dp) :: t409, t41, t410, t411, t413, t415, t417, t427, t429, &
t432, t436, t439, t442, t444, t445, t45, t453, t456, t457, t46, t460, &
t466, t467, t468, t471, t472, t475, t477, t481, t488, t493, t494, t5, &
t50, t502, t505, t506, t518, t519, t52, t523, t525, t536, t538, t543, &
t544, t548, t549, t550, t556, t56, t561, t563, t564, t57, t576, t578, &
t579, t58, t580, t588, t59, t590, t595, t596, t6, t600, t606, t611, &
t624, t626, t627, t628, t63, t636, t638, t64, t643, t644, t648, t654, &
t659, t66, t672, t674, t675, t676, t681, t682, t687, t69, t7, t70, &
t705, t708, t71, t711, t72, t726, t73, t733
REAL(kind=dp) :: t736, t74, t745, t75, t750, t755, t763, t767, t768, t77, &
t775, t776, t779, t78, t785, t789, t79, t795, t798, t8, t80, t801, &
t812, t82, t820, t821, t822, t823, t825, t828, t839, t84, t840, t85, &
t851, t858, t865, t867, t868, t87, t876, t879, t88, t880, t9, t90, &
t904, t908, t909, t91, t911, t914, t917, t919, t92, t924, t93, t936, &
t94, t944, t95, t953, t959, t96, t962, t965, t966, t967, t97, t98, &
t985, t998, t999, tnorm_drho, trhoa, trhoanorm_drho, trhoarhoa, &
trhoarhob, trhob, trhobnorm_drho, trhobrhob
failure=.FALSE.

148
src/xc/xc_tpss.F
View file

@ -468,31 +468,31 @@ CONTAINS
epsilon_cGGA_0_1, epsilon_cGGA_1_0, epsilon_cGGArho, epsilon_cRevPKZB, &
epsilon_cRevPKZBnorm_drho, epsilon_cRevPKZBrho, epsilon_cRevPKZBtau, &
ex_unif, Fx, gamma_var, Hnorm_drho, k_f_s1, k_f_s1rho, k_s, k_s_s1, &
k_s_s2, kappa, m, ma, manorm_drho, marho, mb, mbnorm_drho, mbrho, mu, &
my_ndrho, my_rho
REAL(kind=dp) :: my_tau, p, p_1, p_2, p_3, phi_s1, phi_s2, pnorm_drho, &
prho, rs, rs_s1, rs_s1rho, rs_s2, rs_s2rho, rsrho, t, t1, t100, t101, &
t111, t12, t13, t138, t14, t140, t143, t145, t146, t147, t151, t152, &
t16, t161, t168, t177, t186, t187, t189, t19, t190, t191, t193, t194, &
t196, t197, t198, t199, t2, t20, t201, t202, t204, t205, t208, t209, &
t21, t211, t212, t213, t215, t216, t218, t219, t22, t220, t221, t223, &
t224, t226, t227, t230, t231, t233, t234, t235, t238, t239, t241, t242, &
t243, t245, t246, t248, t249, t252, t253, t254, t256, t26, t260, t263, &
t264, t265, t267, t268, t269, t27, t271, t272, t274, t275
REAL(kind=dp) :: t276, t277, t278, t279, t28, t280, t281, t284, t286, &
t288, t29, t290, t291, t293, t294, t295, t299, t3, t301, t302, t303, &
t305, t307, t310, t313, t316, t319, t322, t325, t327, t328, t329, t331, &
t337, t340, t343, t344, t35, t351, t36, t370, t371, t376, t383, t385, &
t386, t39, t390, t391, t395, t396, t398, t4, t403, t404, t406, t41, &
t410, t411, t419, t42, t430, t437, t445, t450, t452, t464, t472, t475, &
t485, t489, t49, t490, t5, t505, t513, t517, t536, t541, t542, t546, &
t547, t549, t55, t554, t555, t557, t561, t562, t569, t574, t58, t585, &
t6, t60, t604, t609, t610, t614, t615, t617, t622, t623, t625
REAL(kind=dp) :: t629, t630, t637, t642, t645, t659, t67, t7, t71, t73, &
t77, t78, t79, t799, t80, t84, t85, t89, t9, t94, t95, t96, t_s1, &
t_s1norm_drho, t_s1rho, t_s2, t_s2norm_drho, t_s2rho, tau_w, &
tau_wnorm_drho, tau_wrho, tildeq_b, tildeq_bnorm_drho, tildeq_brho, &
tildeq_btau, tnorm_drho, trho, z, znorm_drho, zrho, ztau
k_s_s2, kappa, m, ma, manorm_drho, marho, mb, mbnorm_drho, mbrho, mu
REAL(kind=dp) :: my_ndrho, my_rho, my_tau, p, p_1, p_2, p_3, phi_s1, &
phi_s2, pnorm_drho, prho, rs, rs_s1, rs_s1rho, rs_s2, rs_s2rho, rsrho, &
t, t1, t100, t101, t111, t12, t13, t138, t14, t140, t143, t145, t146, &
t147, t151, t152, t16, t161, t168, t177, t186, t187, t189, t19, t190, &
t191, t193, t194, t196, t197, t198, t199, t2, t20, t201, t202, t204, &
t205, t208, t209, t21, t211, t212, t213, t215, t216, t218, t219, t22, &
t220, t221, t223, t224, t226, t227, t230, t231, t233, t234, t235, t238, &
t239, t241, t242, t243, t245, t246, t248, t249, t252, t253, t254, t256, &
t26, t260, t263, t264, t265, t267
REAL(kind=dp) :: t268, t269, t27, t271, t272, t274, t275, t276, t277, &
t278, t279, t28, t280, t281, t284, t286, t288, t29, t290, t291, t293, &
t294, t295, t299, t3, t301, t302, t303, t305, t307, t310, t313, t316, &
t319, t322, t325, t327, t328, t329, t331, t337, t340, t343, t344, t35, &
t351, t36, t370, t371, t376, t383, t385, t386, t39, t390, t391, t395, &
t396, t398, t4, t403, t404, t406, t41, t410, t411, t419, t42, t430, &
t437, t445, t450, t452, t464, t472, t475, t485, t489, t49, t490, t5, &
t505, t513, t517, t536, t541, t542, t546, t547, t549, t55, t554, t555, &
t557, t561, t562, t569, t574, t58, t585
REAL(kind=dp) :: t6, t60, t604, t609, t610, t614, t615, t617, t622, t623, &
t625, t629, t630, t637, t642, t645, t659, t67, t7, t71, t73, t77, t78, &
t79, t799, t80, t84, t85, t89, t9, t94, t95, t96, t_s1, t_s1norm_drho, &
t_s1rho, t_s2, t_s2norm_drho, t_s2rho, tau_w, tau_wnorm_drho, tau_wrho, &
tildeq_b, tildeq_bnorm_drho, tildeq_brho, tildeq_btau, tnorm_drho, &
trho, z, znorm_drho, zrho, ztau
failure=.FALSE.
@ -1008,63 +1008,63 @@ CONTAINS
C_chi_eps, C_chi_epsnorm_drho, C_chi_epsnorm_drhoa, &
C_chi_epsnorm_drhob, C_chi_epsrhoa, C_chi_epsrhob, chi, chirhoa, &
chirhob, d, e_c_u_0, e_c_u_0rhoa, e_c_u_0rhob, e_c_u_1_s1, &
e_c_u_1_s1rhoa, e_c_u_1_s2, e_c_u_1_s2rhob, e_var, eps
REAL(kind=dp) :: epsilon_c_unif, epsilon_c_unifrhoa, epsilon_c_unifrhob, &
epsilon_cGGA, epsilon_cGGA_0_1, epsilon_cGGA_1_0, epsilon_cGGArhoa, &
epsilon_cGGArhob, epsilon_cRevPKZB, epsilon_cRevPKZBnorm_drho, &
epsilon_cRevPKZBnorm_drhoa, epsilon_cRevPKZBnorm_drhob, &
epsilon_cRevPKZBrhoa, epsilon_cRevPKZBrhob, epsilon_cRevPKZBtau_a, &
epsilon_cRevPKZBtau_b, err_ndrho, err_ndrhoa, err_ndrhob, err_rhoa, &
err_rhob, err_taua, err_taub, ex_unif_sp1, ex_unif_sp2, f, f_ii_0, &
frhoa, frhob, Fx_sp1, Fx_sp2, gamma_var, Hnorm_drho, k_frhoa, k_s, &
k_s_s1, k_s_s2, kappa, ma, manorm_drho, manorm_drhoa, marhoa, marhob, &
mb, mbnorm_drho, mbnorm_drhob
REAL(kind=dp) :: mbrhoa, mbrhob, mean_tmp, mu, my_norm_drho, &
e_c_u_1_s1rhoa, e_c_u_1_s2
REAL(kind=dp) :: e_c_u_1_s2rhob, e_var, eps, epsilon_c_unif, &
epsilon_c_unifrhoa, epsilon_c_unifrhob, epsilon_cGGA, epsilon_cGGA_0_1, &
epsilon_cGGA_1_0, epsilon_cGGArhoa, epsilon_cGGArhob, epsilon_cRevPKZB, &
epsilon_cRevPKZBnorm_drho, epsilon_cRevPKZBnorm_drhoa, &
epsilon_cRevPKZBnorm_drhob, epsilon_cRevPKZBrhoa, epsilon_cRevPKZBrhob, &
epsilon_cRevPKZBtau_a, epsilon_cRevPKZBtau_b, err_ndrho, err_ndrhoa, &
err_ndrhob, err_rhoa, err_rhob, err_taua, err_taub, ex_unif_sp1, &
ex_unif_sp2, f, f_ii_0, frhoa, frhob, Fx_sp1, Fx_sp2, gamma_var, &
Hnorm_drho, k_frhoa, k_s, k_s_s1, k_s_s2, kappa, ma, manorm_drho
REAL(kind=dp) :: manorm_drhoa, marhoa, marhob, mb, mbnorm_drho, &
mbnorm_drhob, mbrhoa, mbrhob, mean_tmp, mu, my_norm_drho, &
my_norm_drhoa, my_norm_drhob, my_rhoa, my_rhob, my_tau_a, my_tau_b, &
p_1, p_2, p_3, p_sp1, p_sp1norm_drhoa, p_sp1rhoa, p_sp2, &
p_sp2norm_drhob, p_sp2rhob, phi, phi_s1, phi_s2, phirhoa, phirhob, rho, &
rs, rs_s1, rs_s1rhoa, rs_s2, rs_s2rhob, rsrhoa, rsrhob, t, t1, t101, &
t102, t103, t1043, t107, t1070, t1072, t109, t110, t111, t1111, t1121, &
t113, t1132, t115, t1151, t1156, t1157, t1161, t1162, t1164, t1169, &
t1170, t1172, t1176, t1177, t118, t1184, t12, t121, t13, t130, t1303, &
t132, t133, t134, t136, t14, t140, t144, t1457, t146, t147, t148, &
t1496, t15, t150
REAL(kind=dp) :: t1500, t1506, t152, t154, t155, t156, t157, t16, t161, &
t164, t165, t166, t167, t173, t174, t177, t179, t18, t180, t187, t19, &
t193, t196, t198, t2, t20, t205, t209, t21, t211, t215, t216, t217, &
t218, t22, t222, t223, t227, t232, t233, t234, t238, t239, t245, t249, &
t25, t250, t257, t265, t27, t272, t274, t275, t277, t280, t282, t285, &
t287, t288, t289, t293, t294, t298, t3, t30, t303, t304, t305, t309, &
t310, t314, t319, t32, t320, t321, t325, t326, t328, t329, t33, t330, &
t331, t332, t333, t337, t338, t339, t340, t341, t343, t345, t346, t348, &
t349, t35, t351, t352, t353, t355, t356, t358, t359, t36
REAL(kind=dp) :: t360, t361, t363, t364, t366, t367, t37, t370, t371, &
t373, t374, t375, t377, t378, t380, t381, t382, t383, t385, t386, t388, &
t389, t392, t393, t394, t395, t397, t398, t400, t401, t402, t403, t404, &
t406, t407, t408, t409, t41, t411, t412, t414, t415, t416, t417, t419, &
t420, t422, t423, t426, t427, t43, t430, t431, t436, t436a, t437, t438, &
t44, t440, t441, t442, t449, t45, t452, t455, t456, t457, t458, t459, &
t460, t462, t463, t464, t466, t468, t47, t470, t471, t472, t474, t475, &
t476, t478, t479, t481, t49, t492, t498, t5, t505, t513, t518, t52, &
t520, t532, t540, t543, t55, t553, t557, t558, t559
REAL(kind=dp) :: t560, t561, t570, t571, t577, t58, t581, t583, t584, &
t585, t589, t593, t597, t6, t600, t604, t606, t607, t61, t611, t618, &
t621, t625, t627, t628, t632, t639, t64, t650, t651, t660, t663, t665, &
t668, t67, t672, t675, t678, t680, t684, t686, t687, t69, t690, t691, &
t699, t7, t70, t703, t704, t708, t709, t71, t711, t716, t717, t719, &
t720, t723, t724, t73, t731, t735, t736, t739, t746, t754, t758, t76, &
t766, t767, t769, t77, t771, t773, t775, t785, t79, t795, t806, t825, &
t827, t828, t83, t833, t834, t838, t839, t841, t846, t847, t849, t85, &
t853, t854, t86, t861, t87, t873, t879, t88, t882, t888, t893
REAL(kind=dp) :: t9, t908, t91, t914, t921, t929, t93, t934, t936, t948, &
t956, t959, t96, t969, t973, t974, t975, t976, t98, t99, t_s1, &
t_s1norm_drhoa, t_s1rhoa, t_s2, t_s2norm_drhob, t_s2rhob, tau, tau_w, &
tau_w_sp1, tau_w_sp2, tau_wnorm_drho, tau_wrhoa, tau_wrhob, &
t1170, t1172, t1176, t1177, t118, t1184, t12, t121, t13, t130, t1303
REAL(kind=dp) :: t132, t133, t134, t136, t14, t140, t144, t1457, t146, &
t147, t148, t1496, t15, t150, t1500, t1506, t152, t154, t155, t156, &
t157, t16, t161, t164, t165, t166, t167, t173, t174, t177, t179, t18, &
t180, t187, t19, t193, t196, t198, t2, t20, t205, t209, t21, t211, &
t215, t216, t217, t218, t22, t222, t223, t227, t232, t233, t234, t238, &
t239, t245, t249, t25, t250, t257, t265, t27, t272, t274, t275, t277, &
t280, t282, t285, t287, t288, t289, t293, t294, t298, t3, t30, t303, &
t304, t305, t309, t310, t314, t319, t32, t320, t321, t325, t326, t328, &
t329, t33, t330, t331, t332, t333, t337
REAL(kind=dp) :: t338, t339, t340, t341, t343, t345, t346, t348, t349, &
t35, t351, t352, t353, t355, t356, t358, t359, t36, t360, t361, t363, &
t364, t366, t367, t37, t370, t371, t373, t374, t375, t377, t378, t380, &
t381, t382, t383, t385, t386, t388, t389, t392, t393, t394, t395, t397, &
t398, t400, t401, t402, t403, t404, t406, t407, t408, t409, t41, t411, &
t412, t414, t415, t416, t417, t419, t420, t422, t423, t426, t427, t43, &
t430, t431, t436, t436a, t437, t438, t44, t440, t441, t442, t449, t45, &
t452, t455, t456, t457, t458, t459, t460, t462, t463, t464, t466, t468, &
t47, t470, t471, t472, t474
REAL(kind=dp) :: t475, t476, t478, t479, t481, t49, t492, t498, t5, t505, &
t513, t518, t52, t520, t532, t540, t543, t55, t553, t557, t558, t559, &
t560, t561, t570, t571, t577, t58, t581, t583, t584, t585, t589, t593, &
t597, t6, t600, t604, t606, t607, t61, t611, t618, t621, t625, t627, &
t628, t632, t639, t64, t650, t651, t660, t663, t665, t668, t67, t672, &
t675, t678, t680, t684, t686, t687, t69, t690, t691, t699, t7, t70, &
t703, t704, t708, t709, t71, t711, t716, t717, t719, t720, t723, t724, &
t73, t731, t735, t736, t739, t746, t754, t758, t76, t766, t767, t769, &
t77, t771, t773, t775, t785, t79
REAL(kind=dp) :: t795, t806, t825, t827, t828, t83, t833, t834, t838, &
t839, t841, t846, t847, t849, t85, t853, t854, t86, t861, t87, t873, &
t879, t88, t882, t888, t893, t9, t908, t91, t914, t921, t929, t93, &
t934, t936, t948, t956, t959, t96, t969, t973, t974, t975, t976, t98, &
t99, t_s1, t_s1norm_drhoa, t_s1rhoa, t_s2, t_s2norm_drhob, t_s2rhob, &
tau, tau_w, tau_w_sp1, tau_w_sp2, tau_wnorm_drho, tau_wrhoa, tau_wrhob, &
tildeq_b_sp1, tildeq_b_sp1norm_drhoa, tildeq_b_sp1rhoa, &
tildeq_b_sp1tau_a, tildeq_b_sp2, tildeq_b_sp2norm_drhob, &
tildeq_b_sp2rhob, tildeq_b_sp2tau_b, tnorm_drho, trhoa, trhob, z_sp1, &
z_sp1norm_drhoa, z_sp1rhoa, z_sp1tau_a, z_sp2, z_sp2norm_drhob, &
z_sp2rhob, z_sp2tau_b
tildeq_b_sp2rhob, tildeq_b_sp2tau_b, tnorm_drho, trhoa, trhob, z_sp1
REAL(kind=dp) :: z_sp1norm_drhoa, z_sp1rhoa, z_sp1tau_a, z_sp2, &
z_sp2norm_drhob, z_sp2rhob, z_sp2tau_b
err_rhoa=0._dp
err_rhob=0._dp

139
src/xc/xc_vwn.F
View file

@ -655,28 +655,29 @@ CONTAINS
t172, t173, t174, t175, t176, t178, t179, t180, t183, t184, t187, t189, &
t19, t190, t191, t193, t194, t2, t202, t203, t206, t209, t21, t212, &
t213, t216, t217, t218, t219, t220, t221, t222, t223, t225, t226, t230, &
t231, t235, t236, t237, t24, t240, t241, t242, t244, t245
REAL(KIND=dp) :: t246, t25, t251, t254, t255, t258, t259, t26, t260, &
t261, t267, t268, t269, t27, t270, t273, t276, t279, t281, t282, t283, &
t284, t286, t287, t29, t291, t292, t295, t296, t299, t3, t302, t306, &
t307, t309, t310, t311, t315, t316, t319, t32, t324, t325, t332, t333, &
t334, t337, t339, t342, t343, t346, t349, t350, t351, t352, t353, t354, &
t356, t357, t36, t363, t364, t365, t368, t373, t376, t377, t38, t380, &
t381, t382, t388, t389, t390, t391, t394, t397, t4, t400, t402, t403, &
t404, t405, t407, t408, t412, t413, t42, t420, t424, t425, t427, t428, &
t429, t43, t433, t434, t437, t44, t442, t443, t45, t451
REAL(KIND=dp) :: t452, t455, t457, t458, t46, t461, t464, t467, t470, &
t471, t472, t475, t479, t48, t482, t485, t488, t489, t49, t490, t494, &
t497, t499, t5, t500, t501, t504, t505, t508, t509, t51, t510, t513, &
t516, t519, t522, t525, t526, t528, t531, t536, t538, t54, t540, t541, &
t549, t55, t559, t563, t565, t567, t570, t573, t58, t583, t589, t59, &
t595, t596, t6, t601, t603, t613, t62, t625, t64, t665, t67, t68, t69, &
t690, t693, t696, t7, t705, t71, t710, t719, t720, t721, t727, t729, &
t732, t74, t743, t745, t748, t752, t755, t758, t769, t78, t792, t793, &
t798, t80, t800, t804, t807, t808, t810, t814, t820, t823
REAL(KIND=dp) :: t835, t836, t838, t841, t85, t851, t853, t86, t860, &
t863, t872, t879, t88, t89, t90, t91, t92, t947, t95, t950, t953, t956, &
t96, t967, t97, t98, t984, t986, t990, x0p
t231, t235, t236, t237, t24, t240
REAL(KIND=dp) :: t241, t242, t244, t245, t246, t25, t251, t254, t255, &
t258, t259, t26, t260, t261, t267, t268, t269, t27, t270, t273, t276, &
t279, t281, t282, t283, t284, t286, t287, t29, t291, t292, t295, t296, &
t299, t3, t302, t306, t307, t309, t310, t311, t315, t316, t319, t32, &
t324, t325, t332, t333, t334, t337, t339, t342, t343, t346, t349, t350, &
t351, t352, t353, t354, t356, t357, t36, t363, t364, t365, t368, t373, &
t376, t377, t38, t380, t381, t382, t388, t389, t390, t391, t394, t397, &
t4, t400, t402, t403, t404, t405, t407, t408, t412, t413, t42, t420, &
t424, t425, t427, t428, t429, t43
REAL(KIND=dp) :: t433, t434, t437, t44, t442, t443, t45, t451, t452, &
t455, t457, t458, t46, t461, t464, t467, t470, t471, t472, t475, t479, &
t48, t482, t485, t488, t489, t49, t490, t494, t497, t499, t5, t500, &
t501, t504, t505, t508, t509, t51, t510, t513, t516, t519, t522, t525, &
t526, t528, t531, t536, t538, t54, t540, t541, t549, t55, t559, t563, &
t565, t567, t570, t573, t58, t583, t589, t59, t595, t596, t6, t601, &
t603, t613, t62, t625, t64, t665, t67, t68, t69, t690, t693, t696, t7, &
t705, t71, t710, t719, t720, t721, t727, t729, t732, t74, t743, t745, &
t748, t752, t755, t758, t769, t78, t792
REAL(KIND=dp) :: t793, t798, t80, t800, t804, t807, t808, t810, t814, &
t820, t823, t835, t836, t838, t841, t85, t851, t853, t86, t860, t863, &
t872, t879, t88, t89, t90, t91, t92, t947, t95, t950, t953, t956, t96, &
t967, t97, t98, t984, t986, t990, x0p
cp = c
ap = a
@ -1202,63 +1203,65 @@ CONTAINS
t1149, t1151, t1154, t1157, t116, t1160, t1165, t1166, t1168, t1171, &
t1181, t12, t120, t1205, t1208, t1211, t1218, t122, t1221, t1235, &
t1238, t1244, t1245, t125, t1250, t1252, t126, t127, t1284, t129, &
t1299, t13, t130, t131, t132, t133, t1341, t1344, t1346, t1358, t136, &
t1360
REAL(KIND=dp) :: t1361, t1363, t1365, t1368, t137, t1371, t1372, t1374, &
t1377, t1380, t1383, t1388, t1389, t1391, t1394, t140, t1404, t141, &
t142, t143, t144, t1455, t1469, t147, t1477, t148, t1480, t1483, t149, &
t1490, t1493, t15, t150, t1507, t151, t1510, t1516, t1517, t1522, &
t1524, t1527, t154, t155, t156, t1567, t157, t1570, t1576, t1578, &
t1580, t1582, t1588, t159, t1590, t1593, t1599, t16, t160, t1602, &
t1603, t1604, t1605, t1606, t1609, t161, t1610, t1611, t1613, t1615, &
t1620, t1622, t1626, t1639, t164, t1653, t1654, t1657, t1659, t1664, &
t1666, t1668, t167, t1671, t1672, t1675, t168, t169, t1690, t1694, t1696
REAL(KIND=dp) :: t1697, t1698, t17, t1701, t172, t1726, t173, t1730, &
t174, t175, t1750, t1754, t176, t1764, t1765, t1768, t1775, t1776, &
t1778, t178, t1782, t1783, t1785, t1786, t1789, t179, t1795, t1797, &
t18, t180, t1804, t1826, t1829, t183, t1832, t1836, t1838, t1839, t184, &
t185, t1850, t1853, t1858, t186, t1868, t1870, t1872, t1884, t1886, &
t189, t1891, t1893, t1894, t1897, t19, t1901, t1904, t191, t192, t193, &
t1939, t1945, t1949, t195, t196, t1975, t1979, t1986, t1998, t1999, t2, &
t20, t2010, t2011, t2014, t2019, t202, t2025, t203, t204, t2048, t205, &
t206, t207, t208, t211, t212, t213, t214, t217, t220, t221
REAL(KIND=dp) :: t224, t225, t226, t227, t228, t23, t230, t231, t232, &
t1299, t13, t130, t131, t132, t133, t1341, t1344
REAL(KIND=dp) :: t1346, t1358, t136, t1360, t1361, t1363, t1365, t1368, &
t137, t1371, t1372, t1374, t1377, t1380, t1383, t1388, t1389, t1391, &
t1394, t140, t1404, t141, t142, t143, t144, t1455, t1469, t147, t1477, &
t148, t1480, t1483, t149, t1490, t1493, t15, t150, t1507, t151, t1510, &
t1516, t1517, t1522, t1524, t1527, t154, t155, t156, t1567, t157, &
t1570, t1576, t1578, t1580, t1582, t1588, t159, t1590, t1593, t1599, &
t16, t160, t1602, t1603, t1604, t1605, t1606, t1609, t161, t1610, &
t1611, t1613, t1615, t1620, t1622, t1626, t1639, t164, t1653, t1654, &
t1657, t1659, t1664, t1666, t1668, t167
REAL(KIND=dp) :: t1671, t1672, t1675, t168, t169, t1690, t1694, t1696, &
t1697, t1698, t17, t1701, t172, t1726, t173, t1730, t174, t175, t1750, &
t1754, t176, t1764, t1765, t1768, t1775, t1776, t1778, t178, t1782, &
t1783, t1785, t1786, t1789, t179, t1795, t1797, t18, t180, t1804, &
t1826, t1829, t183, t1832, t1836, t1838, t1839, t184, t185, t1850, &
t1853, t1858, t186, t1868, t1870, t1872, t1884, t1886, t189, t1891, &
t1893, t1894, t1897, t19, t1901, t1904, t191, t192, t193, t1939, t1945, &
t1949, t195, t196, t1975, t1979, t1986, t1998, t1999, t2, t20, t2010, &
t2011, t2014, t2019, t202, t2025, t203, t204
REAL(KIND=dp) :: t2048, t205, t206, t207, t208, t211, t212, t213, t214, &
t217, t220, t221, t224, t225, t226, t227, t228, t23, t230, t231, t232, &
t235, t236, t239, t24, t241, t242, t243, t245, t246, t252, t253, t254, &
t255, t256, t257, t258, t259, t260, t263, t264, t265, t266, t269, t27, &
t272, t273, t276, t277, t278, t279, t28, t280, t282, t283, t284, t287, &
t288, t29, t291, t293, t294, t295, t297, t298, t3, t304, t305, t306, &
t309, t312, t315, t316, t317, t32, t320, t321, t322, t323, t324, t325, &
t326, t327, t328, t329, t332, t333, t337, t338, t34, t340, t343, t344, &
t347, t350, t351, t352, t353, t355, t356, t357, t359, t362, t363, t364, &
t365, t366, t367, t368, t369, t37, t370, t371, t372
REAL(KIND=dp) :: t373, t375, t376, t379, t38, t383, t384, t385, t388, &
t389, t39, t390, t392, t393, t394, t399, t4, t40, t402, t403, t406, &
t407, t408, t409, t415, t416, t417, t418, t42, t421, t424, t427, t429, &
t430, t431, t432, t434, t435, t439, t440, t443, t444, t447, t45, t450, &
t454, t455, t457, t458, t459, t463, t464, t467, t472, t473, t479, t480, &
t481, t482, t483, t484, t485, t486, t487, t488, t489, t49, t490, t491, &
t492, t493, t494, t496, t497, t5, t503, t504, t505, t508, t51, t513, &
t516, t517, t520, t521, t522, t528, t529, t530, t531, t534, t537, t54, &
t540, t542, t543, t544, t545, t547, t548, t55, t552, t553
REAL(KIND=dp) :: t56, t560, t564, t565, t567, t568, t569, t57, t573, &
t574, t577, t582, t583, t591, t592, t593, t594, t595, t596, t597, t598, &
t599, t6, t60, t600, t601, t602, t603, t604, t605, t606, t607, t608, &
t61, t610, t611, t617, t618, t619, t622, t627, t630, t631, t634, t635, &
t636, t64, t642, t643, t644, t645, t648, t65, t651, t654, t656, t657, &
t658, t659, t661, t662, t666, t667, t674, t678, t679, t68, t681, t682, &
t683, t687, t688, t691, t696, t697, t70, t704, t705, t706, t709, t712, &
t715, t716, t719, t722, t725, t728, t729, t73, t730, t732, t733, t735, &
t74, t741, t742, t743, t744, t745, t746, t748, t75, t750
REAL(KIND=dp) :: t751, t752, t753, t755, t756, t757, t758, t759, t762, &
t347, t350, t351, t352, t353
REAL(KIND=dp) :: t355, t356, t357, t359, t362, t363, t364, t365, t366, &
t367, t368, t369, t37, t370, t371, t372, t373, t375, t376, t379, t38, &
t383, t384, t385, t388, t389, t39, t390, t392, t393, t394, t399, t4, &
t40, t402, t403, t406, t407, t408, t409, t415, t416, t417, t418, t42, &
t421, t424, t427, t429, t430, t431, t432, t434, t435, t439, t440, t443, &
t444, t447, t45, t450, t454, t455, t457, t458, t459, t463, t464, t467, &
t472, t473, t479, t480, t481, t482, t483, t484, t485, t486, t487, t488, &
t489, t49, t490, t491, t492, t493, t494, t496, t497, t5, t503, t504, &
t505, t508, t51, t513, t516, t517
REAL(KIND=dp) :: t520, t521, t522, t528, t529, t530, t531, t534, t537, &
t54, t540, t542, t543, t544, t545, t547, t548, t55, t552, t553, t56, &
t560, t564, t565, t567, t568, t569, t57, t573, t574, t577, t582, t583, &
t591, t592, t593, t594, t595, t596, t597, t598, t599, t6, t60, t600, &
t601, t602, t603, t604, t605, t606, t607, t608, t61, t610, t611, t617, &
t618, t619, t622, t627, t630, t631, t634, t635, t636, t64, t642, t643, &
t644, t645, t648, t65, t651, t654, t656, t657, t658, t659, t661, t662, &
t666, t667, t674, t678, t679, t68, t681, t682, t683, t687, t688, t691, &
t696, t697, t70, t704, t705, t706
REAL(KIND=dp) :: t709, t712, t715, t716, t719, t722, t725, t728, t729, &
t73, t730, t732, t733, t735, t74, t741, t742, t743, t744, t745, t746, &
t748, t75, t750, t751, t752, t753, t755, t756, t757, t758, t759, t762, &
t763, t764, t766, t767, t769, t77, t771, t772, t773, t774, t777, t778, &
t779, t780, t782, t783, t784, t786, t789, t793, t796, t799, t8, t80, &
t802, t803, t804, t806, t808, t811, t812, t813, t814, t815, t816, t817, &
t818, t819, t820, t821, t822, t823, t824, t825, t826, t827, t828, t829, &
t830, t831, t832, t833, t834, t835, t84, t842, t851, t857, t859, t86, &
t862, t864, t865, t866, t869, t870, t873, t874, t875, t878, t881, t884, &
t887, t89, t890, t891, t893, t896, t9, t90, t901, t903, t905, t906, &
t91, t914, t92, t93, t937, t942, t945, t948, t957, t96
REAL(KIND=dp) :: t97, t972, t979, t982, t984, t986, t993, t996, x0p
t862, t864, t865, t866, t869
REAL(KIND=dp) :: t870, t873, t874, t875, t878, t881, t884, t887, t89, &
t890, t891, t893, t896, t9, t90, t901, t903, t905, t906, t91, t914, &
t92, t93, t937, t942, t945, t948, t957, t96, t97, t972, t979, t982, &
t984, t986, t993, t996, x0p
cp = c
ap = a

75
src/xc/xc_xbecke88_long_range.F
View file

@ -305,24 +305,26 @@ CONTAINS
t1370, t1396, t140, t1400, t1404, t1405, t141, t1412, t143, t1449, &
t1456, t146, t1467, t147, t1472, t148, t151, t155, t1553, t16, t168, &
t169, t17, t172, t173, t176, t177, t18, t185, t186, t190, t196, t2, &
t200, t207, t21, t211, t212, t213, t216, t219, t22, t221, t222
REAL(kind=dp) :: t225, t226, t23, t230, t231, t232, t233, t237, t24, &
t241, t244, t245, t250, t251, t254, t255, t258, t259, t26, t264, t265, &
t27, t270, t271, t28, t281, t284, t285, t289, t29, t293, t297, t3, t30, &
t304, t31, t311, t312, t313, t316, t319, t321, t323, t325, t326, t328, &
t330, t335, t339, t34, t343, t346, t347, t351, t354, t358, t36, t365, &
t368, t37, t372, t377, t38, t382, t383, t384, t39, t393, t397, t40, &
t400, t401, t404, t405, t408, t41, t412, t413, t417, t418, t42, t428, &
t429, t43, t435, t44, t451, t452, t455, t457, t46, t460, t462, t463, &
t464, t465, t466, t467, t47, t470, t473, t478, t479, t48
REAL(kind=dp) :: t482, t486, t489, t49, t492, t496, t5, t501, t502, t505, &
t508, t51, t513, t514, t519, t52, t521, t525, t526, t529, t530, t533, &
t534, t536, t537, t539, t55, t562, t566, t570, t571, t572, t573, t574, &
t575, t576, t580, t586, t59, t590, t6, t60, t601, t605, t606, t613, &
t624, t628, t632, t639, t64, t640, t641, t657, t667, t669, t677, t68, &
t687, t69, t7, t71, t716, t72, t722, t735, t739, t746, t75, t76, t769, &
t77, t79, t791, t793, t8, t838, t84, t842, t846, t85, t857, t86, t860, &
t867, t87, t880, t90, t91, t933, t94, t95, t961, t98, t99, xx
t200, t207, t21, t211, t212, t213, t216
REAL(kind=dp) :: t219, t22, t221, t222, t225, t226, t23, t230, t231, &
t232, t233, t237, t24, t241, t244, t245, t250, t251, t254, t255, t258, &
t259, t26, t264, t265, t27, t270, t271, t28, t281, t284, t285, t289, &
t29, t293, t297, t3, t30, t304, t31, t311, t312, t313, t316, t319, &
t321, t323, t325, t326, t328, t330, t335, t339, t34, t343, t346, t347, &
t351, t354, t358, t36, t365, t368, t37, t372, t377, t38, t382, t383, &
t384, t39, t393, t397, t40, t400, t401, t404, t405, t408, t41, t412, &
t413, t417, t418, t42, t428, t429, t43, t435, t44, t451, t452, t455, &
t457, t46, t460, t462, t463, t464, t465
REAL(kind=dp) :: t466, t467, t47, t470, t473, t478, t479, t48, t482, &
t486, t489, t49, t492, t496, t5, t501, t502, t505, t508, t51, t513, &
t514, t519, t52, t521, t525, t526, t529, t530, t533, t534, t536, t537, &
t539, t55, t562, t566, t570, t571, t572, t573, t574, t575, t576, t580, &
t586, t59, t590, t6, t60, t601, t605, t606, t613, t624, t628, t632, &
t639, t64, t640, t641, t657, t667, t669, t677, t68, t687, t69, t7, t71, &
t716, t72, t722, t735, t739, t746, t75, t76, t769, t77, t79, t791, &
t793, t8, t838, t84, t842, t846, t85, t857, t86, t860, t867, t87, t880, &
t90, t91, t933, t94, t95, t961, t98, t99
REAL(kind=dp) :: xx
failure=.FALSE.
my_epsilon_rho=epsilon_rho
@ -1102,24 +1104,25 @@ CONTAINS
t1396, t140, t1400, t1404, t1405, t141, t1412, t143, t1449, t1456, &
t146, t1467, t147, t1472, t148, t151, t155, t1553, t16, t168, t169, &
t17, t172, t173, t176, t177, t18, t185, t186, t190, t196, t2, t200, &
t207, t21, t211, t212, t213, t216, t219, t22, t221, t222, t225
REAL(kind=dp) :: t226, t23, t230, t231, t232, t233, t237, t24, t241, &
t244, t245, t250, t251, t254, t255, t258, t259, t26, t264, t265, t27, &
t270, t271, t28, t281, t284, t285, t289, t29, t293, t297, t3, t30, &
t304, t31, t311, t312, t313, t316, t319, t321, t323, t325, t326, t328, &
t330, t335, t339, t34, t343, t346, t347, t351, t354, t358, t36, t365, &
t368, t37, t372, t377, t38, t382, t383, t384, t39, t393, t397, t40, &
t400, t401, t404, t405, t408, t41, t412, t413, t417, t418, t42, t428, &
t429, t43, t435, t44, t451, t452, t455, t457, t46, t460, t462, t463, &
t464, t465, t466, t467, t47, t470, t473, t478, t479, t48, t482
REAL(kind=dp) :: t486, t489, t49, t492, t496, t5, t501, t502, t505, t508, &
t51, t513, t514, t519, t52, t521, t525, t526, t529, t530, t533, t534, &
t536, t537, t539, t55, t562, t566, t570, t571, t572, t573, t574, t575, &
t576, t580, t586, t59, t590, t6, t60, t601, t605, t606, t613, t624, &
t628, t632, t639, t64, t640, t641, t657, t667, t669, t677, t68, t687, &
t69, t7, t71, t716, t72, t722, t735, t739, t746, t75, t76, t769, t77, &
t79, t791, t793, t8, t838, t84, t842, t846, t85, t857, t86, t860, t867, &
t87, t880, t90, t91, t933, t94, t95, t961, t98, t99, xx
t207, t21, t211, t212, t213, t216, t219
REAL(kind=dp) :: t22, t221, t222, t225, t226, t23, t230, t231, t232, &
t233, t237, t24, t241, t244, t245, t250, t251, t254, t255, t258, t259, &
t26, t264, t265, t27, t270, t271, t28, t281, t284, t285, t289, t29, &
t293, t297, t3, t30, t304, t31, t311, t312, t313, t316, t319, t321, &
t323, t325, t326, t328, t330, t335, t339, t34, t343, t346, t347, t351, &
t354, t358, t36, t365, t368, t37, t372, t377, t38, t382, t383, t384, &
t39, t393, t397, t40, t400, t401, t404, t405, t408, t41, t412, t413, &
t417, t418, t42, t428, t429, t43, t435, t44, t451, t452, t455, t457, &
t46, t460, t462, t463, t464, t465, t466
REAL(kind=dp) :: t467, t47, t470, t473, t478, t479, t48, t482, t486, &
t489, t49, t492, t496, t5, t501, t502, t505, t508, t51, t513, t514, &
t519, t52, t521, t525, t526, t529, t530, t533, t534, t536, t537, t539, &
t55, t562, t566, t570, t571, t572, t573, t574, t575, t576, t580, t586, &
t59, t590, t6, t60, t601, t605, t606, t613, t624, t628, t632, t639, &
t64, t640, t641, t657, t667, t669, t677, t68, t687, t69, t7, t71, t716, &
t72, t722, t735, t739, t746, t75, t76, t769, t77, t79, t791, t793, t8, &
t838, t84, t842, t846, t85, t857, t86, t860, t867, t87, t880, t90, t91, &
t933, t94, t95, t961, t98, t99, xx
failure=.FALSE.
my_epsilon_rho=0.5_dp*epsilon_rho

590
src/xc/xc_xbecke88_lr_adiabatic.F
View file

@ -312,157 +312,163 @@ CONTAINS
t1085, t1089, t1093, t1097, t1099, t11, t1100, t1101, t1106, t1109, &
t1111, t1119, t112, t1122, t1125, t1126, t1129, t1134, t1137, t114, &
t1140, t1141, t1142, t1143, t115, t1150, t1157, t116, t1161, t1168, &
t1172, t1176, t1189, t119, t1191, t1192, t1193, t1194, t12, t1200, t1201
REAL(KIND=dp) :: t1206, t1207, t1210, t1213, t1216, t122, t1221, t1224, &
t123, t1235, t1238, t1239, t1246, t1247, t1254, t126, t1264, t1268, &
t1275, t1283, t1284, t1288, t1292, t13, t130, t1300, t1301, t1302, &
t1309, t131, t1316, t132, t1320, t133, t1333, t1340, t1347, t1348, &
t136, t1360, t1367, t1368, t137, t1372, t1373, t1377, t1387, t1388, &
t1392, t1396, t1397, t14, t140, t1401, t1406, t1408, t1409, t141, &
t1410, t1411, t1413, t1417, t1420, t1425, t1426, t1429, t1436, t1438, &
t1439, t144, t1440, t1443, t1444, t1447, t145, t1451, t1455, t1459, &
t146, t1466, t147, t1470, t1471, t1476, t1479, t1482, t1483, t1485, &
t1489
REAL(KIND=dp) :: t149, t1492, t1493, t1496, t1498, t15, t150, t1500, &
t1502, t1504, t1505, t1506, t1507, t1509, t151, t1510, t1512, t1513, &
t1515, t1517, t1518, t1519, t1523, t1525, t1528, t1530, t1531, t1535, &
t1536, t1541, t1543, t1545, t1546, t1547, t1549, t155, t1552, t1553, &
t1556, t1557, t156, t1560, t1563, t1564, t1565, t1568, t1570, t1571, &
t1574, t1575, t1577, t1579, t1581, t1582, t1584, t1586, t1588, t1589, &
t1591, t1592, t1594, t1596, t1597, t1598, t1599, t16, t160, t1601, &
t1602, t1603, t1605, t1607, t1608, t161, t1610, t1611, t1613, t1615, &
t1616, t1617, t1618, t1620, t1621, t1622, t1624, t1625, t1626, t1628
REAL(KIND=dp) :: t1630, t1631, t1632, t1634, t1636, t1638, t164, t1640, &
t1642, t1644, t1645, t1647, t1649, t165, t1652, t1654, t1656, t1658, &
t166, t1660, t1662, t1664, t1667, t1669, t1671, t1675, t1677, t1679, &
t1680, t1681, t1684, t1685, t1688, t1689, t1693, t1694, t1696, t1699, &
t17, t170, t1700, t1702, t1703, t1705, t1706, t1708, t1709, t171, &
t1712, t1714, t1715, t1717, t1718, t1719, t172, t1720, t1722, t1724, &
t1726, t1728, t1730, t1731, t1735, t1737, t1740, t1741, t1743, t1745, &
t1748, t1752, t1754, t1755, t1757, t1758, t176, t1760, t1762, t1763, &
t1765, t1766, t1768, t1769, t177, t1773, t1774, t1776, t1777, t1779
REAL(KIND=dp) :: t178, t1782, t1784, t1785, t1787, t1789, t1790, t1794, &
t1795, t1797, t18, t1800, t1801, t1804, t1807, t1810, t1811, t1814, &
t1817, t182, t1821, t1822, t1824, t1825, t1828, t1829, t183, t1832, &
t1835, t1836, t1837, t1838, t1842, t1843, t1849, t1852, t1854, t1858, &
t1861, t1864, t1865, t1868, t187, t1871, t1874, t1875, t1878, t1881, &
t1884, t1885, t1886, t189, t1891, t1892, t1895, t1898, t19, t1901, &
t1902, t1905, t1908, t1912, t1914, t1917, t192, t1920, t1923, t1924, &
t1925, t1928, t1932, t1938, t1939, t194, t1940, t1943, t1946, t195, &
t1952, t1954, t1958, t196, t1961, t1962, t1965, t1966, t1969, t1971
REAL(KIND=dp) :: t1972, t1973, t1974, t1975, t1977, t1980, t1981, t1984, &
t1987, t1988, t199, t1991, t1994, t1997, t20, t200, t2000, t2001, &
t2002, t2006, t2009, t2013, t2014, t2018, t2022, t2027, t2028, t203, &
t2031, t2032, t2035, t2042, t2046, t2050, t2054, t2057, t2058, t2061, &
t207, t2073, t2074, t2077, t2081, t2082, t2086, t2088, t2095, t2098, &
t2099, t2104, t2107, t2113, t2114, t2117, t2118, t2124, t2126, t2130, &
t2131, t2138, t2139, t214, t2143, t2147, t2160, t2169, t217, t218, &
t2182, t2183, t2187, t219, t2190, t2193, t2196, t2197, t22, t220, &
t2200, t2201, t2204, t2205, t221, t2220, t2226, t2227, t2230, t224
REAL(KIND=dp) :: t225, t2257, t2261, t2264, t2268, t2272, t2274, t2276, &
t2279, t2280, t2281, t2282, t2285, t2287, t2292, t2295, t2296, t2299, &
t23, t230, t2300, t2304, t2307, t2308, t2311, t2312, t2319, t2326, &
t233, t234, t2351, t2368, t237, t2378, t2382, t2392, t24, t2404, t2418, &
t2424, t2437, t2439, t245, t2451, t2455, t2468, t2480, t249, t2492, &
t25, t250, t2537, t2552, t2565, t2569, t2576, t2585, t26, t260, t2611, &
t262, t2621, t2622, t2631, t2635, t2636, t264, t2645, t2655, t266, &
t267, t268, t27, t2707, t271, t2720, t2724, t2732, t274, t275, t2759, &
t2763, t2779, t278, t2783, t2808, t2816, t282, t2821, t2823
REAL(KIND=dp) :: t283, t2833, t2843, t2853, t2869, t2873, t2877, t2885, &
t289, t290, t2935, t2937, t294, t295, t298, t299, t2992, t2994, t2998, &
t302, t3026, t3030, t306, t3069, t307, t3070, t308, t3085, t309, t3093, &
t3097, t3098, t31, t311, t3129, t313, t3141, t316, t317, t318, t3181, &
t321, t322, t3232, t3244, t3248, t326, t3262, t3264, t3268, t327, &
t3278, t328, t3288, t329, t3291, t3305, t3306, t3314, t332, t3329, &
t3339, t3344, t3347, t3352, t3353, t3356, t3357, t336, t3362, t3363, &
t1172, t1176, t1189, t119, t1191, t1192, t1193
REAL(KIND=dp) :: t1194, t12, t1200, t1201, t1206, t1207, t1210, t1213, &
t1216, t122, t1221, t1224, t123, t1235, t1238, t1239, t1246, t1247, &
t1254, t126, t1264, t1268, t1275, t1283, t1284, t1288, t1292, t13, &
t130, t1300, t1301, t1302, t1309, t131, t1316, t132, t1320, t133, &
t1333, t1340, t1347, t1348, t136, t1360, t1367, t1368, t137, t1372, &
t1373, t1377, t1387, t1388, t1392, t1396, t1397, t14, t140, t1401, &
t1406, t1408, t1409, t141, t1410, t1411, t1413, t1417, t1420, t1425, &
t1426, t1429, t1436, t1438, t1439, t144, t1440, t1443, t1444, t1447, &
t145, t1451, t1455, t1459, t146, t1466, t147, t1470
REAL(KIND=dp) :: t1471, t1476, t1479, t1482, t1483, t1485, t1489, t149, &
t1492, t1493, t1496, t1498, t15, t150, t1500, t1502, t1504, t1505, &
t1506, t1507, t1509, t151, t1510, t1512, t1513, t1515, t1517, t1518, &
t1519, t1523, t1525, t1528, t1530, t1531, t1535, t1536, t1541, t1543, &
t1545, t1546, t1547, t1549, t155, t1552, t1553, t1556, t1557, t156, &
t1560, t1563, t1564, t1565, t1568, t1570, t1571, t1574, t1575, t1577, &
t1579, t1581, t1582, t1584, t1586, t1588, t1589, t1591, t1592, t1594, &
t1596, t1597, t1598, t1599, t16, t160, t1601, t1602, t1603, t1605, &
t1607, t1608, t161, t1610, t1611, t1613
REAL(KIND=dp) :: t1615, t1616, t1617, t1618, t1620, t1621, t1622, t1624, &
t1625, t1626, t1628, t1630, t1631, t1632, t1634, t1636, t1638, t164, &
t1640, t1642, t1644, t1645, t1647, t1649, t165, t1652, t1654, t1656, &
t1658, t166, t1660, t1662, t1664, t1667, t1669, t1671, t1675, t1677, &
t1679, t1680, t1681, t1684, t1685, t1688, t1689, t1693, t1694, t1696, &
t1699, t17, t170, t1700, t1702, t1703, t1705, t1706, t1708, t1709, &
t171, t1712, t1714, t1715, t1717, t1718, t1719, t172, t1720, t1722, &
t1724, t1726, t1728, t1730, t1731, t1735, t1737, t1740, t1741, t1743, &
t1745, t1748, t1752, t1754, t1755, t1757
REAL(KIND=dp) :: t1758, t176, t1760, t1762, t1763, t1765, t1766, t1768, &
t1769, t177, t1773, t1774, t1776, t1777, t1779, t178, t1782, t1784, &
t1785, t1787, t1789, t1790, t1794, t1795, t1797, t18, t1800, t1801, &
t1804, t1807, t1810, t1811, t1814, t1817, t182, t1821, t1822, t1824, &
t1825, t1828, t1829, t183, t1832, t1835, t1836, t1837, t1838, t1842, &
t1843, t1849, t1852, t1854, t1858, t1861, t1864, t1865, t1868, t187, &
t1871, t1874, t1875, t1878, t1881, t1884, t1885, t1886, t189, t1891, &
t1892, t1895, t1898, t19, t1901, t1902, t1905, t1908, t1912, t1914, &
t1917, t192, t1920, t1923, t1924, t1925, t1928
REAL(KIND=dp) :: t1932, t1938, t1939, t194, t1940, t1943, t1946, t195, &
t1952, t1954, t1958, t196, t1961, t1962, t1965, t1966, t1969, t1971, &
t1972, t1973, t1974, t1975, t1977, t1980, t1981, t1984, t1987, t1988, &
t199, t1991, t1994, t1997, t20, t200, t2000, t2001, t2002, t2006, &
t2009, t2013, t2014, t2018, t2022, t2027, t2028, t203, t2031, t2032, &
t2035, t2042, t2046, t2050, t2054, t2057, t2058, t2061, t207, t2073, &
t2074, t2077, t2081, t2082, t2086, t2088, t2095, t2098, t2099, t2104, &
t2107, t2113, t2114, t2117, t2118, t2124, t2126, t2130, t2131, t2138, &
t2139, t214, t2143, t2147, t2160, t2169
REAL(KIND=dp) :: t217, t218, t2182, t2183, t2187, t219, t2190, t2193, &
t2196, t2197, t22, t220, t2200, t2201, t2204, t2205, t221, t2220, &
t2226, t2227, t2230, t224, t225, t2257, t2261, t2264, t2268, t2272, &
t2274, t2276, t2279, t2280, t2281, t2282, t2285, t2287, t2292, t2295, &
t2296, t2299, t23, t230, t2300, t2304, t2307, t2308, t2311, t2312, &
t2319, t2326, t233, t234, t2351, t2368, t237, t2378, t2382, t2392, t24, &
t2404, t2418, t2424, t2437, t2439, t245, t2451, t2455, t2468, t2480, &
t249, t2492, t25, t250, t2537, t2552, t2565, t2569, t2576, t2585, t26, &
t260, t2611, t262, t2621, t2622, t2631, t2635
REAL(KIND=dp) :: t2636, t264, t2645, t2655, t266, t267, t268, t27, t2707, &
t271, t2720, t2724, t2732, t274, t275, t2759, t2763, t2779, t278, &
t2783, t2808, t2816, t282, t2821, t2823, t283, t2833, t2843, t2853, &
t2869, t2873, t2877, t2885, t289, t290, t2935, t2937, t294, t295, t298, &
t299, t2992, t2994, t2998, t302, t3026, t3030, t306, t3069, t307, &
t3070, t308, t3085, t309, t3093, t3097, t3098, t31, t311, t3129, t313, &
t3141, t316, t317, t318, t3181, t321, t322, t3232, t3244, t3248, t326, &
t3262, t3264, t3268, t327, t3278, t328, t3288, t329, t3291, t3305, &
t3306, t3314, t332, t3329, t3339, t3344
REAL(KIND=dp) :: t3347, t3352, t3353, t3356, t3357, t336, t3362, t3363, &
t3366, t3378, t3379, t3382, t339, t341, t342, t343, t3449, t3453, t347, &
t3472, t3491, t3494, t3497, t35, t350, t3501, t3505, t3507
REAL(KIND=dp) :: t3512, t3513, t3514, t352, t3525, t3533, t3543, t3546, &
t3547, t3552, t3553, t356, t3561, t3569, t357, t3575, t3576, t3580, &
t3581, t36, t360, t3608, t3618, t362, t365, t366, t3668, t367, t3673, &
t3674, t3677, t3679, t368, t3682, t37, t371, t3711, t372, t3726, t375, &
t3750, t376, t3763, t379, t3794, t3796, t380, t3826, t3827, t383, t384, &
t3842, t3849, t3853, t3861, t3865, t3869, t387, t3871, t3875, t3892, &
t3918, t392, t3925, t393, t3933, t3939, t394, t3940, t3965, t3969, &
t3975, t3979, t398, t3985, t399, t4, t40, t400, t401, t4010, t4018, &
t4025, t4032, t405, t406, t4070, t4079, t41, t4101, t4108, t413
REAL(KIND=dp) :: t4140, t4156, t417, t42, t4201, t4214, t4230, t424, &
t3472, t3491, t3494, t3497, t35, t350, t3501, t3505, t3507, t3512, &
t3513, t3514, t352, t3525, t3533, t3543, t3546, t3547, t3552, t3553, &
t356, t3561, t3569, t357, t3575, t3576, t3580, t3581, t36, t360, t3608, &
t3618, t362, t365, t366, t3668, t367, t3673, t3674, t3677, t3679, t368, &
t3682, t37, t371, t3711, t372, t3726, t375, t3750, t376, t3763, t379, &
t3794, t3796, t380, t3826, t3827, t383, t384, t3842, t3849, t3853, &
t3861, t3865, t3869, t387, t3871
REAL(KIND=dp) :: t3875, t3892, t3918, t392, t3925, t393, t3933, t3939, &
t394, t3940, t3965, t3969, t3975, t3979, t398, t3985, t399, t4, t40, &
t400, t401, t4010, t4018, t4025, t4032, t405, t406, t4070, t4079, t41, &
t4101, t4108, t413, t4140, t4156, t417, t42, t4201, t4214, t4230, t424, &
t425, t4255, t4256, t4261, t4272, t428, t429, t4292, t43, t4317, t433, &
t4345, t4352, t437, t4378, t4392, t44, t4428, t444, t445, t446, t4466, &
t4498, t45, t450, t4505, t451, t4512, t4545, t455, t4553, t4575, t4585, &
t46, t4607, t462, t4627, t4657, t466, t4696, t47, t470, t4700, t4701, &
t4704, t4707, t4708, t471, t4713, t4714, t4717, t472, t4721, t4725, &
t4726, t4729, t473, t4732, t4733, t4734, t4736, t4738, t4739, t474, &
t4743, t4744, t4748, t4760, t4764, t4768, t4769, t4770, t4771, t4772, &
t4776, t478, t4782, t4786, t4789, t479, t4790, t4793, t4796
REAL(KIND=dp) :: t4797, t48, t4800, t4801, t4804, t4808, t4812, t4817, &
t4820, t4829, t4830, t4833, t4834, t4837, t4838, t4849, t4850, t4853, &
t4857, t4861, t4864, t4869, t4872, t4874, t4878, t4881, t4884, t4887, &
t4889, t489, t4893, t4895, t4897, t4898, t49, t4901, t4904, t4905, &
t4907, t4908, t4909, t4911, t4915, t4917, t4918, t4920, t4922, t4925, &
t4929, t4932, t4935, t4940, t4941, t4943, t4945, t4946, t4951, t4952, &
t4955, t4958, t496, t498, t4994, t4995, t50, t500, t5001, t5002, t5005, &
t5008, t5009, t5011, t5013, t5016, t5019, t5022, t5025, t5028, t5029, &
t503, t5032, t5035, t5036, t5040, t5043, t5044, t5047, t5050
REAL(KIND=dp) :: t5051, t5060, t5065, t5069, t5079, t508, t5083, t5087, &
t5106, t5108, t511, t5115, t5118, t512, t5122, t5123, t5126, t5139, &
t5143, t5147, t515, t516, t5163, t517, t5170, t5174, t520, t5226, &
t5228, t5229, t5237, t5244, t5247, t5251, t5256, t526, t5262, t527, &
t5270, t5271, t5276, t5280, t5281, t5284, t5291, t5294, t5295, t5298, &
t53, t530, t5301, t5303, t5305, t5308, t531, t5311, t5314, t5317, &
t5320, t5323, t5326, t5329, t5330, t5333, t5335, t5338, t5339, t534, &
t5342, t5343, t5345, t5347, t5351, t5354, t5357, t5360, t5363, t5367, &
t537, t5370, t5371, t5373, t5376, t5379, t5383, t5386, t5389, t5397
REAL(KIND=dp) :: t5400, t5402, t5406, t5409, t541, t5412, t5415, t5418, &
t5421, t5423, t5426, t5429, t5430, t5432, t5436, t5440, t5443, t5446, &
t5449, t5451, t5454, t5456, t5459, t5460, t5462, t5466, t5468, t5469, &
t5472, t5474, t5478, t5480, t5482, t5484, t5487, t5489, t5492, t5494, &
t5496, t5499, t55, t550, t5503, t5507, t5509, t551, t5511, t5516, &
t5523, t5525, t5528, t5531, t5533, t5535, t5537, t5540, t5541, t5545, &
t5548, t5551, t5553, t5558, t5560, t5562, t5564, t5565, t5568, t557, &
t5572, t5574, t5575, t5579, t558, t5581, t5585, t5590, t5593, t5595, &
t5597, t56, t5600, t5602, t5604, t5607, t561, t5610, t5611, t5613
REAL(KIND=dp) :: t5619, t5622, t5625, t5628, t5631, t5632, t5635, t5638, &
t5641, t5643, t5647, t5650, t5653, t5657, t566, t5660, t5663, t5666, &
t5667, t567, t5670, t5671, t5673, t5676, t5679, t5682, t5686, t5689, &
t569, t5692, t5695, t5696, t5698, t5699, t57, t5701, t5705, t5713, &
t5716, t5719, t5722, t5724, t5728, t5731, t5734, t5738, t5741, t5742, &
t5745, t5749, t575, t5752, t5756, t5760, t5767, t5770, t5773, t5776, &
t5780, t5783, t5786, t5789, t579, t5792, t5795, t5797, t58, t5801, &
t5804, t5807, t5810, t5813, t5816, t5819, t5822, t5825, t5828, t5830, &
t5831, t5833, t5835, t5838, t5841, t5845, t5848, t585, t5850, t5854
REAL(KIND=dp) :: t5857, t5861, t5864, t5868, t5869, t5875, t5880, t5881, &
t4704, t4707, t4708, t471
REAL(KIND=dp) :: t4713, t4714, t4717, t472, t4721, t4725, t4726, t4729, &
t473, t4732, t4733, t4734, t4736, t4738, t4739, t474, t4743, t4744, &
t4748, t4760, t4764, t4768, t4769, t4770, t4771, t4772, t4776, t478, &
t4782, t4786, t4789, t479, t4790, t4793, t4796, t4797, t48, t4800, &
t4801, t4804, t4808, t4812, t4817, t4820, t4829, t4830, t4833, t4834, &
t4837, t4838, t4849, t4850, t4853, t4857, t4861, t4864, t4869, t4872, &
t4874, t4878, t4881, t4884, t4887, t4889, t489, t4893, t4895, t4897, &
t4898, t49, t4901, t4904, t4905, t4907, t4908, t4909, t4911, t4915, &
t4917, t4918, t4920, t4922, t4925, t4929
REAL(KIND=dp) :: t4932, t4935, t4940, t4941, t4943, t4945, t4946, t4951, &
t4952, t4955, t4958, t496, t498, t4994, t4995, t50, t500, t5001, t5002, &
t5005, t5008, t5009, t5011, t5013, t5016, t5019, t5022, t5025, t5028, &
t5029, t503, t5032, t5035, t5036, t5040, t5043, t5044, t5047, t5050, &
t5051, t5060, t5065, t5069, t5079, t508, t5083, t5087, t5106, t5108, &
t511, t5115, t5118, t512, t5122, t5123, t5126, t5139, t5143, t5147, &
t515, t516, t5163, t517, t5170, t5174, t520, t5226, t5228, t5229, &
t5237, t5244, t5247, t5251, t5256, t526, t5262, t527, t5270, t5271, &
t5276, t5280, t5281, t5284, t5291, t5294
REAL(KIND=dp) :: t5295, t5298, t53, t530, t5301, t5303, t5305, t5308, &
t531, t5311, t5314, t5317, t5320, t5323, t5326, t5329, t5330, t5333, &
t5335, t5338, t5339, t534, t5342, t5343, t5345, t5347, t5351, t5354, &
t5357, t5360, t5363, t5367, t537, t5370, t5371, t5373, t5376, t5379, &
t5383, t5386, t5389, t5397, t5400, t5402, t5406, t5409, t541, t5412, &
t5415, t5418, t5421, t5423, t5426, t5429, t5430, t5432, t5436, t5440, &
t5443, t5446, t5449, t5451, t5454, t5456, t5459, t5460, t5462, t5466, &
t5468, t5469, t5472, t5474, t5478, t5480, t5482, t5484, t5487, t5489, &
t5492, t5494, t5496, t5499, t55, t550
REAL(KIND=dp) :: t5503, t5507, t5509, t551, t5511, t5516, t5523, t5525, &
t5528, t5531, t5533, t5535, t5537, t5540, t5541, t5545, t5548, t5551, &
t5553, t5558, t5560, t5562, t5564, t5565, t5568, t557, t5572, t5574, &
t5575, t5579, t558, t5581, t5585, t5590, t5593, t5595, t5597, t56, &
t5600, t5602, t5604, t5607, t561, t5610, t5611, t5613, t5619, t5622, &
t5625, t5628, t5631, t5632, t5635, t5638, t5641, t5643, t5647, t5650, &
t5653, t5657, t566, t5660, t5663, t5666, t5667, t567, t5670, t5671, &
t5673, t5676, t5679, t5682, t5686, t5689, t569, t5692, t5695, t5696, &
t5698, t5699, t57, t5701, t5705, t5713
REAL(KIND=dp) :: t5716, t5719, t5722, t5724, t5728, t5731, t5734, t5738, &
t5741, t5742, t5745, t5749, t575, t5752, t5756, t5760, t5767, t5770, &
t5773, t5776, t5780, t5783, t5786, t5789, t579, t5792, t5795, t5797, &
t58, t5801, t5804, t5807, t5810, t5813, t5816, t5819, t5822, t5825, &
t5828, t5830, t5831, t5833, t5835, t5838, t5841, t5845, t5848, t585, &
t5850, t5854, t5857, t5861, t5864, t5868, t5869, t5875, t5880, t5881, &
t5885, t5888, t589, t5891, t5898, t59, t590, t5902, t5905, t5908, &
t5911, t5913, t5918, t5922, t5925, t5926, t5929, t593, t5932, t5938, &
t5940, t5942, t5944, t5949, t5952, t5954, t5956, t5958, t5960, t5963, &
t5964, t5966, t597, t5971, t5973, t5975, t5977, t5978, t598, t5985, &
t5990, t5994, t5996, t6, t60, t6000, t6002, t6004, t6006, t6009, t6017, &
t6019, t6021, t6023, t6025, t6029, t6031, t6033, t6036, t6040, t6042, &
t6044, t6047, t6049, t605, t6052, t6053, t6056, t6058, t6060, t6063, &
t6066, t6074, t6075, t6078, t6079, t608, t6087, t609, t6090
REAL(KIND=dp) :: t6091, t6094, t6099, t61, t6102, t6106, t6109, t6112, &
t6116, t6119, t6123, t6126, t6129, t6132, t6136, t6138, t614, t6141, &
t6144, t615, t6155, t6158, t6160, t6162, t6170, t6173, t6175, t6179, &
t6181, t6185, t6186, t6189, t6192, t6194, t6198, t62, t6201, t6207, &
t6210, t6213, t6216, t6219, t6222, t6223, t6227, t624, t6247, t6249, &
t6252, t6253, t6256, t6257, t6260, t6263, t6267, t6268, t627, t6271, &
t628, t6281, t6283, t6290, t6291, t63, t6308, t6338, t6339, t6344, &
t635, t6352, t6363, t6367, t637, t6370, t6373, t6375, t6380, t6389, &
t640, t6400, t6415, t6428, t6433, t6442, t645, t6451, t646, t6461, t6479
REAL(KIND=dp) :: t649, t6490, t6499, t65, t650, t6509, t6529, t653, &
t6539, t6554, t6557, t6569, t657, t658, t6583, t6596, t66, t6603, &
t6611, t6620, t6621, t6630, t6640, t6658, t6665, t6669, t668, t67, &
t672, t673, t679, t68, t689, t69, t7, t70, t705, t707, t708, t709, t71, &
t710, t713, t716, t719, t722, t723, t728, t729, t732, t735, t739, t74, &
t747, t753, t754, t764, t765, t766, t769, t772, t773, t776, t777, t78, &
t782, t785, t786, t787, t79, t790, t792, t795, t796, t797, t8, t800, &
t801, t804, t815, t822, t826, t827, t83, t833, t84, t85, t851, t852, &
t855, t857, t859, t86, t862, t863, t864, t865, t866, t867, t87, t874
REAL(KIND=dp) :: t877, t878, t88, t881, t882, t886, t889, t893, t894, &
t5940, t5942, t5944, t5949, t5952, t5954
REAL(KIND=dp) :: t5956, t5958, t5960, t5963, t5964, t5966, t597, t5971, &
t5973, t5975, t5977, t5978, t598, t5985, t5990, t5994, t5996, t6, t60, &
t6000, t6002, t6004, t6006, t6009, t6017, t6019, t6021, t6023, t6025, &
t6029, t6031, t6033, t6036, t6040, t6042, t6044, t6047, t6049, t605, &
t6052, t6053, t6056, t6058, t6060, t6063, t6066, t6074, t6075, t6078, &
t6079, t608, t6087, t609, t6090, t6091, t6094, t6099, t61, t6102, &
t6106, t6109, t6112, t6116, t6119, t6123, t6126, t6129, t6132, t6136, &
t6138, t614, t6141, t6144, t615, t6155, t6158, t6160, t6162, t6170, &
t6173, t6175, t6179, t6181, t6185, t6186
REAL(KIND=dp) :: t6189, t6192, t6194, t6198, t62, t6201, t6207, t6210, &
t6213, t6216, t6219, t6222, t6223, t6227, t624, t6247, t6249, t6252, &
t6253, t6256, t6257, t6260, t6263, t6267, t6268, t627, t6271, t628, &
t6281, t6283, t6290, t6291, t63, t6308, t6338, t6339, t6344, t635, &
t6352, t6363, t6367, t637, t6370, t6373, t6375, t6380, t6389, t640, &
t6400, t6415, t6428, t6433, t6442, t645, t6451, t646, t6461, t6479, &
t649, t6490, t6499, t65, t650, t6509, t6529, t653, t6539, t6554, t6557, &
t6569, t657, t658, t6583, t6596, t66, t6603, t6611, t6620, t6621, &
t6630, t6640, t6658, t6665, t6669, t668, t67
REAL(KIND=dp) :: t672, t673, t679, t68, t689, t69, t7, t70, t705, t707, &
t708, t709, t71, t710, t713, t716, t719, t722, t723, t728, t729, t732, &
t735, t739, t74, t747, t753, t754, t764, t765, t766, t769, t772, t773, &
t776, t777, t78, t782, t785, t786, t787, t79, t790, t792, t795, t796, &
t797, t8, t800, t801, t804, t815, t822, t826, t827, t83, t833, t84, &
t85, t851, t852, t855, t857, t859, t86, t862, t863, t864, t865, t866, &
t867, t87, t874, t877, t878, t88, t881, t882, t886, t889, t893, t894, &
t897, t9, t905, t906, t907, t914, t918, t92, t922, t923, t926, t929, &
t93, t930, t94, t940, t941, t942, t944, t946, t949, t95, t950, t953, &
t954, t955, t958, t959, t962, t963, t966, t969, t97, t972, t973, t974, &
t975, t976, t979, t98, t980, t983, t984, t987, t99, t991, t995, t997, xx
t93, t930, t94, t940, t941, t942
REAL(KIND=dp) :: t944, t946, t949, t95, t950, t953, t954, t955, t958, &
t959, t962, t963, t966, t969, t97, t972, t973, t974, t975, t976, t979, &
t98, t980, t983, t984, t987, t99, t991, t995, t997, xx
failure=.FALSE.
my_epsilon_rho=epsilon_rho
@ -3140,157 +3146,163 @@ CONTAINS
t1089, t1093, t1097, t1099, t11, t1100, t1101, t1106, t1109, t1111, &
t1119, t112, t1122, t1125, t1126, t1129, t1134, t1137, t114, t1140, &
t1141, t1142, t1143, t115, t1150, t1157, t116, t1161, t1168, t1172, &
t1176, t1189, t119, t1191, t1192, t1193, t1194, t12, t1200, t1201, t1206
REAL(kind=dp) :: t1207, t1210, t1213, t1216, t122, t1221, t1224, t123, &
t1235, t1238, t1239, t1246, t1247, t1254, t126, t1264, t1268, t1275, &
t1283, t1284, t1288, t1292, t13, t130, t1300, t1301, t1302, t1309, &
t131, t1316, t132, t1320, t133, t1333, t1340, t1347, t1348, t136, &
t1360, t1367, t1368, t137, t1372, t1373, t1377, t1387, t1388, t1392, &
t1396, t1397, t14, t140, t1401, t1406, t1408, t1409, t141, t1410, &
t1411, t1413, t1417, t1420, t1425, t1426, t1429, t1436, t1438, t1439, &
t144, t1440, t1443, t1444, t1447, t145, t1451, t1455, t1459, t146, &
t1466, t147, t1470, t1471, t1476, t1479, t1482, t1483, t1485, t1489, &
t149
REAL(kind=dp) :: t1492, t1493, t1496, t1498, t15, t150, t1500, t1502, &
t1504, t1505, t1506, t1507, t1509, t151, t1510, t1512, t1513, t1515, &
t1517, t1518, t1519, t1523, t1525, t1528, t1530, t1531, t1535, t1536, &
t1541, t1543, t1545, t1546, t1547, t1549, t155, t1552, t1553, t1556, &
t1557, t156, t1560, t1563, t1564, t1565, t1568, t1570, t1571, t1574, &
t1575, t1577, t1579, t1581, t1582, t1584, t1586, t1588, t1589, t1591, &
t1592, t1594, t1596, t1597, t1598, t1599, t16, t160, t1601, t1602, &
t1603, t1605, t1607, t1608, t161, t1610, t1611, t1613, t1615, t1616, &
t1617, t1618, t1620, t1621, t1622, t1624, t1625, t1626, t1628, t1630
REAL(kind=dp) :: t1631, t1632, t1634, t1636, t1638, t164, t1640, t1642, &
t1644, t1645, t1647, t1649, t165, t1652, t1654, t1656, t1658, t166, &
t1660, t1662, t1664, t1667, t1669, t1671, t1675, t1677, t1679, t1680, &
t1681, t1684, t1685, t1688, t1689, t1693, t1694, t1696, t1699, t17, &
t170, t1700, t1702, t1703, t1705, t1706, t1708, t1709, t171, t1712, &
t1714, t1715, t1717, t1718, t1719, t172, t1720, t1722, t1724, t1726, &
t1728, t1730, t1731, t1735, t1737, t1740, t1741, t1743, t1745, t1748, &
t1752, t1754, t1755, t1757, t1758, t176, t1760, t1762, t1763, t1765, &
t1766, t1768, t1769, t177, t1773, t1774, t1776, t1777, t1779, t178
REAL(kind=dp) :: t1782, t1784, t1785, t1787, t1789, t1790, t1794, t1795, &
t1797, t18, t1800, t1801, t1804, t1807, t1810, t1811, t1814, t1817, &
t182, t1821, t1822, t1824, t1825, t1828, t1829, t183, t1832, t1835, &
t1836, t1837, t1838, t1842, t1843, t1849, t1852, t1854, t1858, t1861, &
t1864, t1865, t1868, t187, t1871, t1874, t1875, t1878, t1881, t1884, &
t1885, t1886, t189, t1891, t1892, t1895, t1898, t19, t1901, t1902, &
t1905, t1908, t1912, t1914, t1917, t192, t1920, t1923, t1924, t1925, &
t1928, t1932, t1938, t1939, t194, t1940, t1943, t1946, t195, t1952, &
t1954, t1958, t196, t1961, t1962, t1965, t1966, t1969, t1971, t1972
REAL(kind=dp) :: t1973, t1974, t1975, t1977, t1980, t1981, t1984, t1987, &
t1988, t199, t1991, t1994, t1997, t20, t200, t2000, t2001, t2002, &
t2006, t2009, t2013, t2014, t2018, t2022, t2027, t2028, t203, t2031, &
t2032, t2035, t2042, t2046, t2050, t2054, t2057, t2058, t2061, t207, &
t2073, t2074, t2077, t2081, t2082, t2086, t2088, t2095, t2098, t2099, &
t2104, t2107, t2113, t2114, t2117, t2118, t2124, t2126, t2130, t2131, &
t2138, t2139, t214, t2143, t2147, t2160, t2169, t217, t218, t2182, &
t2183, t2187, t219, t2190, t2193, t2196, t2197, t22, t220, t2200, &
t2201, t2204, t2205, t221, t2220, t2226, t2227, t2230, t224, t225, t2257
REAL(kind=dp) :: t2261, t2264, t2268, t2272, t2274, t2276, t2279, t2280, &
t2281, t2282, t2285, t2287, t2292, t2295, t2296, t2299, t23, t230, &
t2300, t2304, t2307, t2308, t2311, t2312, t2319, t2326, t233, t234, &
t2351, t2368, t237, t2378, t2382, t2392, t24, t2404, t2418, t2424, &
t2437, t2439, t245, t2451, t2455, t2468, t2480, t249, t2492, t25, t250, &
t2537, t2552, t2565, t2569, t2576, t2585, t26, t260, t2611, t262, &
t2621, t2622, t2631, t2635, t2636, t264, t2645, t2655, t266, t267, &
t268, t27, t2707, t271, t2720, t2724, t2732, t274, t275, t2759, t2763, &
t2779, t278, t2783, t2808, t2816, t282, t2821, t2823, t283, t2833
REAL(kind=dp) :: t2843, t2853, t2869, t2873, t2877, t2885, t289, t290, &
t2935, t2937, t294, t295, t298, t299, t2992, t2994, t2998, t302, t3026, &
t3030, t306, t3069, t307, t3070, t308, t3085, t309, t3093, t3097, &
t3098, t31, t311, t3129, t313, t3141, t316, t317, t318, t3181, t321, &
t322, t3232, t3244, t3248, t326, t3262, t3264, t3268, t327, t3278, &
t328, t3288, t329, t3291, t3305, t3306, t3314, t332, t3329, t3339, &
t3344, t3347, t3352, t3353, t3356, t3357, t336, t3362, t3363, t3366, &
t1176, t1189, t119, t1191, t1192, t1193, t1194
REAL(kind=dp) :: t12, t1200, t1201, t1206, t1207, t1210, t1213, t1216, &
t122, t1221, t1224, t123, t1235, t1238, t1239, t1246, t1247, t1254, &
t126, t1264, t1268, t1275, t1283, t1284, t1288, t1292, t13, t130, &
t1300, t1301, t1302, t1309, t131, t1316, t132, t1320, t133, t1333, &
t1340, t1347, t1348, t136, t1360, t1367, t1368, t137, t1372, t1373, &
t1377, t1387, t1388, t1392, t1396, t1397, t14, t140, t1401, t1406, &
t1408, t1409, t141, t1410, t1411, t1413, t1417, t1420, t1425, t1426, &
t1429, t1436, t1438, t1439, t144, t1440, t1443, t1444, t1447, t145, &
t1451, t1455, t1459, t146, t1466, t147, t1470, t1471
REAL(kind=dp) :: t1476, t1479, t1482, t1483, t1485, t1489, t149, t1492, &
t1493, t1496, t1498, t15, t150, t1500, t1502, t1504, t1505, t1506, &
t1507, t1509, t151, t1510, t1512, t1513, t1515, t1517, t1518, t1519, &
t1523, t1525, t1528, t1530, t1531, t1535, t1536, t1541, t1543, t1545, &
t1546, t1547, t1549, t155, t1552, t1553, t1556, t1557, t156, t1560, &
t1563, t1564, t1565, t1568, t1570, t1571, t1574, t1575, t1577, t1579, &
t1581, t1582, t1584, t1586, t1588, t1589, t1591, t1592, t1594, t1596, &
t1597, t1598, t1599, t16, t160, t1601, t1602, t1603, t1605, t1607, &
t1608, t161, t1610, t1611, t1613, t1615
REAL(kind=dp) :: t1616, t1617, t1618, t1620, t1621, t1622, t1624, t1625, &
t1626, t1628, t1630, t1631, t1632, t1634, t1636, t1638, t164, t1640, &
t1642, t1644, t1645, t1647, t1649, t165, t1652, t1654, t1656, t1658, &
t166, t1660, t1662, t1664, t1667, t1669, t1671, t1675, t1677, t1679, &
t1680, t1681, t1684, t1685, t1688, t1689, t1693, t1694, t1696, t1699, &
t17, t170, t1700, t1702, t1703, t1705, t1706, t1708, t1709, t171, &
t1712, t1714, t1715, t1717, t1718, t1719, t172, t1720, t1722, t1724, &
t1726, t1728, t1730, t1731, t1735, t1737, t1740, t1741, t1743, t1745, &
t1748, t1752, t1754, t1755, t1757, t1758
REAL(kind=dp) :: t176, t1760, t1762, t1763, t1765, t1766, t1768, t1769, &
t177, t1773, t1774, t1776, t1777, t1779, t178, t1782, t1784, t1785, &
t1787, t1789, t1790, t1794, t1795, t1797, t18, t1800, t1801, t1804, &
t1807, t1810, t1811, t1814, t1817, t182, t1821, t1822, t1824, t1825, &
t1828, t1829, t183, t1832, t1835, t1836, t1837, t1838, t1842, t1843, &
t1849, t1852, t1854, t1858, t1861, t1864, t1865, t1868, t187, t1871, &
t1874, t1875, t1878, t1881, t1884, t1885, t1886, t189, t1891, t1892, &
t1895, t1898, t19, t1901, t1902, t1905, t1908, t1912, t1914, t1917, &
t192, t1920, t1923, t1924, t1925, t1928, t1932
REAL(kind=dp) :: t1938, t1939, t194, t1940, t1943, t1946, t195, t1952, &
t1954, t1958, t196, t1961, t1962, t1965, t1966, t1969, t1971, t1972, &
t1973, t1974, t1975, t1977, t1980, t1981, t1984, t1987, t1988, t199, &
t1991, t1994, t1997, t20, t200, t2000, t2001, t2002, t2006, t2009, &
t2013, t2014, t2018, t2022, t2027, t2028, t203, t2031, t2032, t2035, &
t2042, t2046, t2050, t2054, t2057, t2058, t2061, t207, t2073, t2074, &
t2077, t2081, t2082, t2086, t2088, t2095, t2098, t2099, t2104, t2107, &
t2113, t2114, t2117, t2118, t2124, t2126, t2130, t2131, t2138, t2139, &
t214, t2143, t2147, t2160, t2169, t217, t218
REAL(kind=dp) :: t2182, t2183, t2187, t219, t2190, t2193, t2196, t2197, &
t22, t220, t2200, t2201, t2204, t2205, t221, t2220, t2226, t2227, &
t2230, t224, t225, t2257, t2261, t2264, t2268, t2272, t2274, t2276, &
t2279, t2280, t2281, t2282, t2285, t2287, t2292, t2295, t2296, t2299, &
t23, t230, t2300, t2304, t2307, t2308, t2311, t2312, t2319, t2326, &
t233, t234, t2351, t2368, t237, t2378, t2382, t2392, t24, t2404, t2418, &
t2424, t2437, t2439, t245, t2451, t2455, t2468, t2480, t249, t2492, &
t25, t250, t2537, t2552, t2565, t2569, t2576, t2585, t26, t260, t2611, &
t262, t2621, t2622, t2631, t2635, t2636
REAL(kind=dp) :: t264, t2645, t2655, t266, t267, t268, t27, t2707, t271, &
t2720, t2724, t2732, t274, t275, t2759, t2763, t2779, t278, t2783, &
t2808, t2816, t282, t2821, t2823, t283, t2833, t2843, t2853, t2869, &
t2873, t2877, t2885, t289, t290, t2935, t2937, t294, t295, t298, t299, &
t2992, t2994, t2998, t302, t3026, t3030, t306, t3069, t307, t3070, &
t308, t3085, t309, t3093, t3097, t3098, t31, t311, t3129, t313, t3141, &
t316, t317, t318, t3181, t321, t322, t3232, t3244, t3248, t326, t3262, &
t3264, t3268, t327, t3278, t328, t3288, t329, t3291, t3305, t3306, &
t3314, t332, t3329, t3339, t3344, t3347
REAL(kind=dp) :: t3352, t3353, t3356, t3357, t336, t3362, t3363, t3366, &
t3378, t3379, t3382, t339, t341, t342, t343, t3449, t3453, t347, t3472, &
t3491, t3494, t3497, t35, t350, t3501, t3505, t3507, t3512, t3513
REAL(kind=dp) :: t3514, t352, t3525, t3533, t3543, t3546, t3547, t3552, &
t3553, t356, t3561, t3569, t357, t3575, t3576, t3580, t3581, t36, t360, &
t3608, t3618, t362, t365, t366, t3668, t367, t3673, t3674, t3677, &
t3679, t368, t3682, t37, t371, t3711, t372, t3726, t375, t3750, t376, &
t3763, t379, t3794, t3796, t380, t3826, t3827, t383, t384, t3842, &
t3849, t3853, t3861, t3865, t3869, t387, t3871, t3875, t3892, t3918, &
t392, t3925, t393, t3933, t3939, t394, t3940, t3965, t3969, t3975, &
t3979, t398, t3985, t399, t4, t40, t400, t401, t4010, t4018, t4025, &
t4032, t405, t406, t4070, t4079, t41, t4101, t4108, t413, t4140, t4156
REAL(kind=dp) :: t417, t42, t4201, t4214, t4230, t424, t425, t4255, &
t4256, t4261, t4272, t428, t429, t4292, t43, t4317, t433, t4345, t4352, &
t437, t4378, t4392, t44, t4428, t444, t445, t446, t4466, t4498, t45, &
t450, t4505, t451, t4512, t4545, t455, t4553, t4575, t4585, t46, t4607, &
t462, t4627, t4657, t466, t4696, t47, t470, t4700, t4701, t4704, t4707, &
t4708, t471, t4713, t4714, t4717, t472, t4721, t4725, t4726, t4729, &
t473, t4732, t4733, t4734, t4736, t4738, t4739, t474, t4743, t4744, &
t4748, t4760, t4764, t4768, t4769, t4770, t4771, t4772, t4776, t478, &
t4782, t4786, t4789, t479, t4790, t4793, t4796, t4797, t48
REAL(kind=dp) :: t4800, t4801, t4804, t4808, t4812, t4817, t4820, t4829, &
t4830, t4833, t4834, t4837, t4838, t4849, t4850, t4853, t4857, t4861, &
t4864, t4869, t4872, t4874, t4878, t4881, t4884, t4887, t4889, t489, &
t4893, t4895, t4897, t4898, t49, t4901, t4904, t4905, t4907, t4908, &
t4909, t4911, t4915, t4917, t4918, t4920, t4922, t4925, t4929, t4932, &
t4935, t4940, t4941, t4943, t4945, t4946, t4951, t4952, t4955, t4958, &
t496, t498, t4994, t4995, t50, t500, t5001, t5002, t5005, t5008, t5009, &
t5011, t5013, t5016, t5019, t5022, t5025, t5028, t5029, t503, t5032, &
t5035, t5036, t5040, t5043, t5044, t5047, t5050, t5051, t5060
REAL(kind=dp) :: t5065, t5069, t5079, t508, t5083, t5087, t5106, t5108, &
t511, t5115, t5118, t512, t5122, t5123, t5126, t5139, t5143, t5147, &
t515, t516, t5163, t517, t5170, t5174, t520, t5226, t5228, t5229, &
t5237, t5244, t5247, t5251, t5256, t526, t5262, t527, t5270, t5271, &
t5276, t5280, t5281, t5284, t5291, t5294, t5295, t5298, t53, t530, &
t5301, t5303, t5305, t5308, t531, t5311, t5314, t5317, t5320, t5323, &
t5326, t5329, t5330, t5333, t5335, t5338, t5339, t534, t5342, t5343, &
t5345, t5347, t5351, t5354, t5357, t5360, t5363, t5367, t537, t5370, &
t5371, t5373, t5376, t5379, t5383, t5386, t5389, t5397, t5400, t5402
REAL(kind=dp) :: t5406, t5409, t541, t5412, t5415, t5418, t5421, t5423, &
t5426, t5429, t5430, t5432, t5436, t5440, t5443, t5446, t5449, t5451, &
t5454, t5456, t5459, t5460, t5462, t5466, t5468, t5469, t5472, t5474, &
t5478, t5480, t5482, t5484, t5487, t5489, t5492, t5494, t5496, t5499, &
t55, t550, t5503, t5507, t5509, t551, t5511, t5516, t5523, t5525, &
t5528, t5531, t5533, t5535, t5537, t5540, t5541, t5545, t5548, t5551, &
t5553, t5558, t5560, t5562, t5564, t5565, t5568, t557, t5572, t5574, &
t5575, t5579, t558, t5581, t5585, t5590, t5593, t5595, t5597, t56, &
t5600, t5602, t5604, t5607, t561, t5610, t5611, t5613, t5619, t5622
REAL(kind=dp) :: t5625, t5628, t5631, t5632, t5635, t5638, t5641, t5643, &
t5647, t5650, t5653, t5657, t566, t5660, t5663, t5666, t5667, t567, &
t5670, t5671, t5673, t5676, t5679, t5682, t5686, t5689, t569, t5692, &
t5695, t5696, t5698, t5699, t57, t5701, t5705, t5713, t5716, t5719, &
t5722, t5724, t5728, t5731, t5734, t5738, t5741, t5742, t5745, t5749, &
t575, t5752, t5756, t5760, t5767, t5770, t5773, t5776, t5780, t5783, &
t5786, t5789, t579, t5792, t5795, t5797, t58, t5801, t5804, t5807, &
t5810, t5813, t5816, t5819, t5822, t5825, t5828, t5830, t5831, t5833, &
t5835, t5838, t5841, t5845, t5848, t585, t5850, t5854, t5857, t5861
REAL(kind=dp) :: t5864, t5868, t5869, t5875, t5880, t5881, t5885, t5888, &
t589, t5891, t5898, t59, t590, t5902, t5905, t5908, t5911, t5913, &
t5918, t5922, t5925, t5926, t5929, t593, t5932, t5938, t5940, t5942, &
t5944, t5949, t5952, t5954, t5956, t5958, t5960, t5963, t5964, t5966, &
t597, t5971, t5973, t5975, t5977, t5978, t598, t5985, t5990, t5994, &
t5996, t6, t60, t6000, t6002, t6004, t6006, t6009, t6017, t6019, t6021, &
t6023, t6025, t6029, t6031, t6033, t6036, t6040, t6042, t6044, t6047, &
t6049, t605, t6052, t6053, t6056, t6058, t6060, t6063, t6066, t6074, &
t6075, t6078, t6079, t608, t6087, t609, t6090, t6091, t6094
REAL(kind=dp) :: t6099, t61, t6102, t6106, t6109, t6112, t6116, t6119, &
t6123, t6126, t6129, t6132, t6136, t6138, t614, t6141, t6144, t615, &
t6155, t6158, t6160, t6162, t6170, t6173, t6175, t6179, t6181, t6185, &
t6186, t6189, t6192, t6194, t6198, t62, t6201, t6207, t6210, t6213, &
t3491, t3494, t3497, t35, t350, t3501, t3505, t3507, t3512, t3513, &
t3514, t352, t3525, t3533, t3543, t3546, t3547, t3552, t3553, t356, &
t3561, t3569, t357, t3575, t3576, t3580, t3581, t36, t360, t3608, &
t3618, t362, t365, t366, t3668, t367, t3673, t3674, t3677, t3679, t368, &
t3682, t37, t371, t3711, t372, t3726, t375, t3750, t376, t3763, t379, &
t3794, t3796, t380, t3826, t3827, t383, t384, t3842, t3849, t3853, &
t3861, t3865, t3869, t387, t3871, t3875
REAL(kind=dp) :: t3892, t3918, t392, t3925, t393, t3933, t3939, t394, &
t3940, t3965, t3969, t3975, t3979, t398, t3985, t399, t4, t40, t400, &
t401, t4010, t4018, t4025, t4032, t405, t406, t4070, t4079, t41, t4101, &
t4108, t413, t4140, t4156, t417, t42, t4201, t4214, t4230, t424, t425, &
t4255, t4256, t4261, t4272, t428, t429, t4292, t43, t4317, t433, t4345, &
t4352, t437, t4378, t4392, t44, t4428, t444, t445, t446, t4466, t4498, &
t45, t450, t4505, t451, t4512, t4545, t455, t4553, t4575, t4585, t46, &
t4607, t462, t4627, t4657, t466, t4696, t47, t470, t4700, t4701, t4704, &
t4707, t4708, t471, t4713
REAL(kind=dp) :: t4714, t4717, t472, t4721, t4725, t4726, t4729, t473, &
t4732, t4733, t4734, t4736, t4738, t4739, t474, t4743, t4744, t4748, &
t4760, t4764, t4768, t4769, t4770, t4771, t4772, t4776, t478, t4782, &
t4786, t4789, t479, t4790, t4793, t4796, t4797, t48, t4800, t4801, &
t4804, t4808, t4812, t4817, t4820, t4829, t4830, t4833, t4834, t4837, &
t4838, t4849, t4850, t4853, t4857, t4861, t4864, t4869, t4872, t4874, &
t4878, t4881, t4884, t4887, t4889, t489, t4893, t4895, t4897, t4898, &
t49, t4901, t4904, t4905, t4907, t4908, t4909, t4911, t4915, t4917, &
t4918, t4920, t4922, t4925, t4929, t4932
REAL(kind=dp) :: t4935, t4940, t4941, t4943, t4945, t4946, t4951, t4952, &
t4955, t4958, t496, t498, t4994, t4995, t50, t500, t5001, t5002, t5005, &
t5008, t5009, t5011, t5013, t5016, t5019, t5022, t5025, t5028, t5029, &
t503, t5032, t5035, t5036, t5040, t5043, t5044, t5047, t5050, t5051, &
t5060, t5065, t5069, t5079, t508, t5083, t5087, t5106, t5108, t511, &
t5115, t5118, t512, t5122, t5123, t5126, t5139, t5143, t5147, t515, &
t516, t5163, t517, t5170, t5174, t520, t5226, t5228, t5229, t5237, &
t5244, t5247, t5251, t5256, t526, t5262, t527, t5270, t5271, t5276, &
t5280, t5281, t5284, t5291, t5294, t5295
REAL(kind=dp) :: t5298, t53, t530, t5301, t5303, t5305, t5308, t531, &
t5311, t5314, t5317, t5320, t5323, t5326, t5329, t5330, t5333, t5335, &
t5338, t5339, t534, t5342, t5343, t5345, t5347, t5351, t5354, t5357, &
t5360, t5363, t5367, t537, t5370, t5371, t5373, t5376, t5379, t5383, &
t5386, t5389, t5397, t5400, t5402, t5406, t5409, t541, t5412, t5415, &
t5418, t5421, t5423, t5426, t5429, t5430, t5432, t5436, t5440, t5443, &
t5446, t5449, t5451, t5454, t5456, t5459, t5460, t5462, t5466, t5468, &
t5469, t5472, t5474, t5478, t5480, t5482, t5484, t5487, t5489, t5492, &
t5494, t5496, t5499, t55, t550, t5503
REAL(kind=dp) :: t5507, t5509, t551, t5511, t5516, t5523, t5525, t5528, &
t5531, t5533, t5535, t5537, t5540, t5541, t5545, t5548, t5551, t5553, &
t5558, t5560, t5562, t5564, t5565, t5568, t557, t5572, t5574, t5575, &
t5579, t558, t5581, t5585, t5590, t5593, t5595, t5597, t56, t5600, &
t5602, t5604, t5607, t561, t5610, t5611, t5613, t5619, t5622, t5625, &
t5628, t5631, t5632, t5635, t5638, t5641, t5643, t5647, t5650, t5653, &
t5657, t566, t5660, t5663, t5666, t5667, t567, t5670, t5671, t5673, &
t5676, t5679, t5682, t5686, t5689, t569, t5692, t5695, t5696, t5698, &
t5699, t57, t5701, t5705, t5713, t5716
REAL(kind=dp) :: t5719, t5722, t5724, t5728, t5731, t5734, t5738, t5741, &
t5742, t5745, t5749, t575, t5752, t5756, t5760, t5767, t5770, t5773, &
t5776, t5780, t5783, t5786, t5789, t579, t5792, t5795, t5797, t58, &
t5801, t5804, t5807, t5810, t5813, t5816, t5819, t5822, t5825, t5828, &
t5830, t5831, t5833, t5835, t5838, t5841, t5845, t5848, t585, t5850, &
t5854, t5857, t5861, t5864, t5868, t5869, t5875, t5880, t5881, t5885, &
t5888, t589, t5891, t5898, t59, t590, t5902, t5905, t5908, t5911, &
t5913, t5918, t5922, t5925, t5926, t5929, t593, t5932, t5938, t5940, &
t5942, t5944, t5949, t5952, t5954, t5956
REAL(kind=dp) :: t5958, t5960, t5963, t5964, t5966, t597, t5971, t5973, &
t5975, t5977, t5978, t598, t5985, t5990, t5994, t5996, t6, t60, t6000, &
t6002, t6004, t6006, t6009, t6017, t6019, t6021, t6023, t6025, t6029, &
t6031, t6033, t6036, t6040, t6042, t6044, t6047, t6049, t605, t6052, &
t6053, t6056, t6058, t6060, t6063, t6066, t6074, t6075, t6078, t6079, &
t608, t6087, t609, t6090, t6091, t6094, t6099, t61, t6102, t6106, &
t6109, t6112, t6116, t6119, t6123, t6126, t6129, t6132, t6136, t6138, &
t614, t6141, t6144, t615, t6155, t6158, t6160, t6162, t6170, t6173, &
t6175, t6179, t6181, t6185, t6186, t6189
REAL(kind=dp) :: t6192, t6194, t6198, t62, t6201, t6207, t6210, t6213, &
t6216, t6219, t6222, t6223, t6227, t624, t6247, t6249, t6252, t6253, &
t6256, t6257, t6260, t6263, t6267, t6268, t627, t6271, t628, t6281, &
t6283, t6290, t6291, t63, t6308, t6338, t6339, t6344, t635, t6352, &
t6363, t6367, t637, t6370, t6373, t6375, t6380, t6389, t640, t6400, &
t6415, t6428, t6433, t6442, t645, t6451, t646, t6461, t6479, t649, t6490
REAL(kind=dp) :: t6499, t65, t650, t6509, t6529, t653, t6539, t6554, &
t6557, t6569, t657, t658, t6583, t6596, t66, t6603, t6611, t6620, &
t6621, t6630, t6640, t6658, t6665, t6669, t668, t67, t672, t673, t679, &
t68, t689, t69, t7, t70, t705, t707, t708, t709, t71, t710, t713, t716, &
t719, t722, t723, t728, t729, t732, t735, t739, t74, t747, t753, t754, &
t764, t765, t766, t769, t772, t773, t776, t777, t78, t782, t785, t786, &
t787, t79, t790, t792, t795, t796, t797, t8, t800, t801, t804, t815, &
t822, t826, t827, t83, t833, t84, t85, t851, t852, t855, t857, t859, &
t86, t862, t863, t864, t865, t866, t867, t87, t874, t877, t878
REAL(kind=dp) :: t88, t881, t882, t886, t889, t893, t894, t897, t9, t905, &
t906, t907, t914, t918, t92, t922, t923, t926, t929, t93, t930, t94, &
t940, t941, t942, t944, t946, t949, t95, t950, t953, t954, t955, t958, &
t959, t962, t963, t966, t969, t97, t972, t973, t974, t975, t976, t979, &
t98, t980, t983, t984, t987, t99, t991, t995, t997, xx
t6415, t6428, t6433, t6442, t645, t6451, t646, t6461, t6479, t649, &
t6490, t6499, t65, t650, t6509, t6529, t653, t6539, t6554, t6557, &
t6569, t657, t658, t6583, t6596, t66, t6603, t6611, t6620, t6621, &
t6630, t6640, t6658, t6665, t6669, t668, t67, t672, t673
REAL(kind=dp) :: t679, t68, t689, t69, t7, t70, t705, t707, t708, t709, &
t71, t710, t713, t716, t719, t722, t723, t728, t729, t732, t735, t739, &
t74, t747, t753, t754, t764, t765, t766, t769, t772, t773, t776, t777, &
t78, t782, t785, t786, t787, t79, t790, t792, t795, t796, t797, t8, &
t800, t801, t804, t815, t822, t826, t827, t83, t833, t84, t85, t851, &
t852, t855, t857, t859, t86, t862, t863, t864, t865, t866, t867, t87, &
t874, t877, t878, t88, t881, t882, t886, t889, t893, t894, t897, t9, &
t905, t906, t907, t914, t918, t92, t922, t923, t926, t929, t93, t930, &
t94, t940, t941, t942, t944, t946
REAL(kind=dp) :: t949, t95, t950, t953, t954, t955, t958, t959, t962, &
t963, t966, t969, t97, t972, t973, t974, t975, t976, t979, t98, t980, &
t983, t984, t987, t99, t991, t995, t997, xx
failure=.FALSE.
my_epsilon_rho=0.5_dp*epsilon_rho

117
src/xc/xc_xbecke_roussel.F
View file

@ -675,11 +675,11 @@ CONTAINS
t259, t26, t263, t267, t27, t271, t274, t275, t276, t28, t29, t293, &
t295, t3, t304, t307, t308, t32, t320, t33, t34, t340, t341, t342, &
t344, t346, t349, t35, t350, t353, t354, t357, t358, t36, t361, t362, &
t365, t366, t367, t37, t379, t38, t381, t387, t39, t4, t401
REAL(KIND=dp) :: t42, t422, t43, t434, t435, t436, t44, t448, t45, t450, &
t47, t471, t48, t5, t51, t52, t53, t54, t55, t56, t57, t61, t62, t63, &
t64, t66, t67, t70, t71, t72, t75, t78, t81, t84, t87, t88, t89, t9, &
t91, t92, t93, t94, t95, t96, t97, yval
t365, t366, t367, t37, t379, t38, t381
REAL(KIND=dp) :: t387, t39, t4, t401, t42, t422, t43, t434, t435, t436, &
t44, t448, t45, t450, t47, t471, t48, t5, t51, t52, t53, t54, t55, t56, &
t57, t61, t62, t63, t64, t66, t67, t70, t71, t72, t75, t78, t81, t84, &
t87, t88, t89, t9, t91, t92, t93, t94, t95, t96, t97, yval
IF( grad_deriv >= 0 ) THEN
t1 = pi ** (0.1e1_dp / 0.3e1_dp)
@ -914,12 +914,12 @@ CONTAINS
t240, t245, t248, t249, t25, t255, t256, t258, t26, t265, t267, t272, &
t285, t288, t289, t29, t297, t298, t3, t30, t301, t305, t309, t31, &
t313, t317, t32, t320, t321, t33, t338, t34, t341, t35, t356, t36, t37, &
t376, t377, t382, t383, t387, t388, t391, t392, t395, t396, t399
REAL(KIND=dp) :: t4, t400, t403, t404, t41, t416, t419, t42, t43, t434, &
t458, t459, t47, t471, t472, t48, t484, t487, t49, t5, t50, t502, t51, &
t54, t57, t58, t59, t6, t60, t62, t63, t66, t67, t68, t69, t70, t71, &
t72, t76, t77, t78, t79, t81, t82, t85, t86, t87, t9, t90, t93, t96, &
t99, yval
t376, t377, t382, t383, t387, t388, t391
REAL(KIND=dp) :: t392, t395, t396, t399, t4, t400, t403, t404, t41, t416, &
t419, t42, t43, t434, t458, t459, t47, t471, t472, t48, t484, t487, &
t49, t5, t50, t502, t51, t54, t57, t58, t59, t6, t60, t62, t63, t66, &
t67, t68, t69, t70, t71, t72, t76, t77, t78, t79, t81, t82, t85, t86, &
t87, t9, t90, t93, t96, t99, yval
IF( grad_deriv >= 0 ) THEN
t1 = pi ** (0.1e1_dp / 0.3e1_dp)
@ -1242,18 +1242,18 @@ CONTAINS
t225, t227, t228, t23, t231, t232, t233, t235, t24, t240, t245, t247, &
t259, t261, t263, t265, t268, t269, t27, t270, t272, t274, t275, t28, &
t283, t288, t29, t291, t3, t30, t301, t305, t31, t312, t314, t315, &
t317, t319, t32, t323, t327, t33, t331, t335, t338, t34
REAL(KIND=dp) :: t340, t356, t358, t359, t361, t363, t364, t366, t367, &
t37, t38, t388, t39, t390, t392, t394, t397, t399, t4, t40, t403, t405, &
t409, t410, t414, t42, t423, t426, t43, t434, t443, t450, t455, t456, &
t459, t46, t460, t463, t464, t467, t468, t47, t471, t472, t475, t477, &
t48, t488, t49, t490, t493, t494, t496, t497, t499, t5, t50, t51, t516, &
t518, t52, t520, t522, t525, t526, t527, t530, t532, t545, t548, t56, &
t563, t57, t572, t574, t58, t585, t587, t59, t598, t6, t600, t605, &
t606, t608, t609, t61, t62, t628, t630, t632, t634, t639, t641, t645, &
t65, t655, t66, t67, t672, t70, t73, t76, t79, t82, t83
REAL(KIND=dp) :: t84, t85, t86, t87, t88, t89, t9, t90, t91, t93, t94, &
t95, t96, t97, t99
t317, t319, t32, t323, t327, t33
REAL(KIND=dp) :: t331, t335, t338, t34, t340, t356, t358, t359, t361, &
t363, t364, t366, t367, t37, t38, t388, t39, t390, t392, t394, t397, &
t399, t4, t40, t403, t405, t409, t410, t414, t42, t423, t426, t43, &
t434, t443, t450, t455, t456, t459, t46, t460, t463, t464, t467, t468, &
t47, t471, t472, t475, t477, t48, t488, t49, t490, t493, t494, t496, &
t497, t499, t5, t50, t51, t516, t518, t52, t520, t522, t525, t526, &
t527, t530, t532, t545, t548, t56, t563, t57, t572, t574, t58, t585, &
t587, t59, t598, t6, t600, t605, t606, t608, t609, t61, t62, t628, &
t630, t632, t634, t639, t641, t645, t65, t655
REAL(KIND=dp) :: t66, t67, t672, t70, t73, t76, t79, t82, t83, t84, t85, &
t86, t87, t88, t89, t9, t90, t91, t93, t94, t95, t96, t97, t99
IF( grad_deriv >= 0 ) THEN
t1 = pi ** (0.1e1_dp / 0.3e1_dp)
@ -1578,17 +1578,18 @@ CONTAINS
t22, t226, t229, t23, t232, t233, t234, t235, t237, t24, t242, t247, &
t249, t254, t256, t264, t267, t27, t270, t272, t277, t28, t280, t281, &
t29, t292, t295, t298, t299, t3, t30, t302, t31, t310, t314, t315, &
t317, t318, t32, t324, t328, t33, t332, t336, t339, t34
REAL(KIND=dp) :: t341, t342, t359, t362, t368, t369, t37, t38, t383, &
t385, t387, t39, t392, t395, t398, t4, t40, t402, t404, t409, t42, &
t420, t427, t428, t429, t43, t432, t443, t444, t446, t450, t451, t454, &
t455, t458, t459, t46, t462, t463, t466, t468, t469, t47, t48, t481, &
t484, t487, t49, t5, t50, t501, t504, t506, t51, t511, t514, t517, t52, &
t521, t525, t529, t540, t547, t548, t549, t552, t56, t566, t57, t578, &
t58, t580, t581, t59, t593, t596, t6, t61, t612, t613, t614, t616, &
t618, t62, t623, t626, t629, t638, t65, t654, t655, t656, t659, t66, &
t67, t70, t73, t76, t79, t82, t83, t84, t85, t86, t87, t88, t89
REAL(KIND=dp) :: t9, t90, t91, t93, t94, t95, t96, t97, t99
t317, t318, t32, t324, t328, t33
REAL(KIND=dp) :: t332, t336, t339, t34, t341, t342, t359, t362, t368, &
t369, t37, t38, t383, t385, t387, t39, t392, t395, t398, t4, t40, t402, &
t404, t409, t42, t420, t427, t428, t429, t43, t432, t443, t444, t446, &
t450, t451, t454, t455, t458, t459, t46, t462, t463, t466, t468, t469, &
t47, t48, t481, t484, t487, t49, t5, t50, t501, t504, t506, t51, t511, &
t514, t517, t52, t521, t525, t529, t540, t547, t548, t549, t552, t56, &
t566, t57, t578, t58, t580, t581, t59, t593, t596, t6, t61, t612, t613, &
t614, t616, t618, t62, t623, t626, t629, t638, t65, t654, t655, t656, &
t659, t66, t67, t70, t73, t76
REAL(KIND=dp) :: t79, t82, t83, t84, t85, t86, t87, t88, t89, t9, t90, &
t91, t93, t94, t95, t96, t97, t99
IF( grad_deriv >= 0 ) THEN
t1 = pi ** (0.1e1_dp / 0.3e1_dp)
@ -1993,18 +1994,19 @@ CONTAINS
t211, t212, t216, t217, t220, t223, t224, t225, t228, t23, t230, t231, &
t24, t25, t257, t259, t26, t261, t262, t263, t265, t266, t269, t27, &
t272, t273, t278, t28, t283, t285, t29, t297, t299, t3, t30, t301, &
t303, t306, t307, t308, t31, t310, t312, t313, t321, t326, t329
REAL(KIND=dp) :: t339, t343, t35, t351, t354, t355, t36, t363, t364, &
t365, t367, t37, t371, t375, t379, t383, t386, t388, t4, t404, t406, &
t408, t409, t41, t411, t412, t42, t428, t43, t430, t432, t434, t437, &
t439, t44, t441, t45, t453, t456, t46, t469, t479, t480, t485, t486, &
t487, t49, t490, t491, t494, t495, t498, t499, t5, t502, t503, t506, &
t508, t519, t52, t521, t523, t524, t526, t527, t53, t54, t543, t545, &
t547, t549, t55, t552, t554, t556, t568, t57, t571, t58, t584, t599, &
t6, t600, t601, t61, t612, t614, t62, t625, t627, t629, t63, t630, &
t632, t633, t64, t649, t65, t651, t653, t655, t658, t66, t660, t662
REAL(KIND=dp) :: t67, t674, t677, t690, t7, t71, t72, t73, t74, t76, t77, &
t8, t80, t81, t82, t85, t88, t9, t91, t94, t97, t98, t99
t303, t306, t307, t308, t31, t310, t312
REAL(KIND=dp) :: t313, t321, t326, t329, t339, t343, t35, t351, t354, &
t355, t36, t363, t364, t365, t367, t37, t371, t375, t379, t383, t386, &
t388, t4, t404, t406, t408, t409, t41, t411, t412, t42, t428, t43, &
t430, t432, t434, t437, t439, t44, t441, t45, t453, t456, t46, t469, &
t479, t480, t485, t486, t487, t49, t490, t491, t494, t495, t498, t499, &
t5, t502, t503, t506, t508, t519, t52, t521, t523, t524, t526, t527, &
t53, t54, t543, t545, t547, t549, t55, t552, t554, t556, t568, t57, &
t571, t58, t584, t599, t6, t600, t601, t61, t612, t614, t62, t625, &
t627, t629, t63, t630, t632, t633, t64, t649
REAL(KIND=dp) :: t65, t651, t653, t655, t658, t66, t660, t662, t67, t674, &
t677, t690, t7, t71, t72, t73, t74, t76, t77, t8, t80, t81, t82, t85, &
t88, t9, t91, t94, t97, t98, t99
IF( grad_deriv >= 0 ) THEN
t1 = 0.1e1_dp / br_BB
@ -2342,17 +2344,18 @@ CONTAINS
t206, t209, t210, t213, t215, t216, t220, t221, t224, t227, t228, t229, &
t23, t232, t234, t235, t237, t238, t24, t25, t26, t264, t267, t27, &
t270, t271, t274, t275, t28, t280, t285, t287, t29, t292, t294, t3, &
t30, t302, t305, t308, t31, t310, t315, t318, t319, t330, t333
REAL(KIND=dp) :: t336, t337, t340, t348, t35, t353, t356, t357, t36, &
t365, t366, t368, t37, t371, t375, t379, t383, t387, t390, t392, t393, &
t4, t41, t410, t413, t42, t426, t428, t43, t433, t436, t439, t44, t445, &
t45, t46, t461, t462, t465, t479, t480, t485, t486, t488, t49, t492, &
t493, t496, t497, t5, t500, t501, t504, t505, t508, t510, t511, t52, &
t523, t526, t53, t539, t54, t541, t546, t549, t55, t552, t558, t57, &
t574, t575, t578, t58, t597, t598, t6, t600, t61, t612, t614, t615, &
t62, t627, t63, t630, t64, t643, t645, t65, t650, t653, t656, t66, &
t662, t67, t678, t679, t682, t7, t71, t72, t73, t74, t76, t77, t8
REAL(KIND=dp) :: t80, t81, t82, t85, t88, t9, t91, t94, t97, t98, t99
t30, t302, t305, t308, t31, t310, t315
REAL(KIND=dp) :: t318, t319, t330, t333, t336, t337, t340, t348, t35, &
t353, t356, t357, t36, t365, t366, t368, t37, t371, t375, t379, t383, &
t387, t390, t392, t393, t4, t41, t410, t413, t42, t426, t428, t43, &
t433, t436, t439, t44, t445, t45, t46, t461, t462, t465, t479, t480, &
t485, t486, t488, t49, t492, t493, t496, t497, t5, t500, t501, t504, &
t505, t508, t510, t511, t52, t523, t526, t53, t539, t54, t541, t546, &
t549, t55, t552, t558, t57, t574, t575, t578, t58, t597, t598, t6, &
t600, t61, t612, t614, t615, t62, t627, t63, t630, t64, t643, t645, &
t65, t650, t653, t656, t66, t662, t67, t678, t679
REAL(KIND=dp) :: t682, t7, t71, t72, t73, t74, t76, t77, t8, t80, t81, &
t82, t85, t88, t9, t91, t94, t97, t98, t99
IF( grad_deriv >= 0 ) THEN
t1 = 0.1e1_dp / br_BB

38
src/xc/xc_xpbe_hole_t_c_lr.F
View file

@ -569,18 +569,18 @@ MODULE xc_xpbe_hole_t_c_lr
t187, t19, t190, t194, t195, t196, t199, t2, t202, t209, t21, t214, &
t216, t217, t218, t22, t222, t223, t224, t227, t228, t229, t232, t234, &
t235, t236, t237, t240, t244, t248, t25, t251, t255, t256, t257, t261, &
t262, t265, t269, t27, t273, t276, t279, t280, t281, t29
REAL(KIND=dp) :: t292, t3, t308, t31, t312, t314, t318, t320, t322, t33, &
t331, t334, t339, t34, t341, t347, t349, t35, t359, t362, t368, t37, &
t370, t373, t38, t382, t385, t39, t393, t4, t40, t401, t402, t404, &
t405, t409, t41, t42, t420, t421, t424, t425, t426, t429, t430, t431, &
t437, t44, t445, t446, t45, t451, t46, t473, t475, t479, t48, t484, &
t497, t498, t5, t50, t503, t504, t51, t517, t52, t523, t524, t527, t53, &
t533, t534, t54, t541, t56, t568, t57, t58, t581, t590, t6, t60, t603, &
t604, t61, t611, t612, t64, t640, t65, t653, t667, t675, t677, t69, t7, &
t71, t716, t717, t720, t723, t73, t739, t758, t762, t77
REAL(KIND=dp) :: t8, t800, t803, t808, t85, t86, t87, t88, t91, t92, t93, &
t94, t95, t98, t99
t262, t265, t269, t27, t273, t276
REAL(KIND=dp) :: t279, t280, t281, t29, t292, t3, t308, t31, t312, t314, &
t318, t320, t322, t33, t331, t334, t339, t34, t341, t347, t349, t35, &
t359, t362, t368, t37, t370, t373, t38, t382, t385, t39, t393, t4, t40, &
t401, t402, t404, t405, t409, t41, t42, t420, t421, t424, t425, t426, &
t429, t430, t431, t437, t44, t445, t446, t45, t451, t46, t473, t475, &
t479, t48, t484, t497, t498, t5, t50, t503, t504, t51, t517, t52, t523, &
t524, t527, t53, t533, t534, t54, t541, t56, t568, t57, t58, t581, &
t590, t6, t60, t603, t604, t61, t611, t612, t64, t640, t65, t653, t667, &
t675, t677, t69, t7, t71, t716
REAL(KIND=dp) :: t717, t720, t723, t73, t739, t758, t762, t77, t8, t800, &
t803, t808, t85, t86, t87, t88, t91, t92, t93, t94, t95, t98, t99
IF (order >=0 ) THEN
t1 = 3 ** (0.1e1_dp / 0.3e1_dp)
@ -938,13 +938,13 @@ MODULE xc_xpbe_hole_t_c_lr
t193, t196, t197, t2, t200, t204, t207, t21, t211, t212, t213, t217, &
t22, t221, t225, t229, t232, t235, t236, t242, t248, t25, t264, t268, &
t27, t272, t276, t278, t280, t287, t289, t29, t292, t297, t299, t3, &
t305, t307, t31, t317, t320, t324, t327, t33, t330, t333, t334
REAL(KIND=dp) :: t338, t34, t340, t344, t35, t352, t353, t358, t37, t38, &
t380, t39, t394, t398, t399, t4, t40, t401, t406, t407, t408, t41, &
t415, t435, t44, t45, t454, t46, t461, t48, t485, t496, t498, t5, t50, &
t51, t512, t52, t524, t525, t529, t53, t531, t54, t545, t56, t579, t58, &
t581, t586, t6, t60, t61, t64, t65, t7, t74, t75, t77, t79, t8, t81, &
t83, t84, t85, t86, t89, t91, t93, t94, t95, t97
t305, t307, t31, t317, t320, t324, t327
REAL(KIND=dp) :: t33, t330, t333, t334, t338, t34, t340, t344, t35, t352, &
t353, t358, t37, t38, t380, t39, t394, t398, t399, t4, t40, t401, t406, &
t407, t408, t41, t415, t435, t44, t45, t454, t46, t461, t48, t485, &
t496, t498, t5, t50, t51, t512, t52, t524, t525, t529, t53, t531, t54, &
t545, t56, t579, t58, t581, t586, t6, t60, t61, t64, t65, t7, t74, t75, &
t77, t79, t8, t81, t83, t84, t85, t86, t89, t91, t93, t94, t95, t97
IF( order >= 0 ) THEN
t1 = 3 ** (0.1e1_dp / 0.3e1_dp)

462
src/xc/xc_xwpbe.F
View file

@ -394,34 +394,36 @@ MODULE xc_xwpbe
t1242, t125, t1258, t126, t1263, t127, t1286, t13, t130, t1316, t134, &
t1347, t135, t1352, t1358, t136, t1362, t1365, t1369, t1372, t138, &
t1382, t1388, t139, t1392, t1395, t14, t1412, t142, t143, t145, t1455, &
t146, t1465, t147, t148, t149, t15, t150, t1510, t152, t1547
REAL(KIND=dp) :: t156, t1561, t158, t159, t16, t160, t163, t164, t165, &
t166, t169, t170, t172, t173, t174, t175, t176, t18, t180, t183, t184, &
t185, t187, t188, t19, t190, t191, t192, t193, t199, t2, t20, t200, &
t201, t202, t203, t207, t209, t21, t215, t218, t219, t22, t220, t222, &
t223, t224, t225, t227, t228, t231, t233, t236, t237, t24, t240, t241, &
t242, t245, t246, t247, t249, t25, t250, t253, t254, t258, t26, t261, &
t262, t263, t265, t266, t269, t272, t274, t275, t278, t28, t281, t282, &
t284, t285, t287, t288, t29, t290, t291, t294, t297, t3, t300, t301, &
t303, t304, t306, t307, t31, t314, t32, t321, t323, t326
REAL(KIND=dp) :: t327, t33, t330, t334, t335, t336, t337, t338, t339, &
t34, t340, t342, t343, t344, t345, t347, t355, t356, t357, t358, t359, &
t36, t361, t362, t363, t367, t368, t37, t372, t374, t376, t377, t381, &
t383, t384, t387, t388, t39, t390, t391, t394, t397, t398, t4, t40, &
t400, t401, t402, t404, t405, t406, t408, t409, t410, t411, t412, t413, &
t414, t415, t416, t417, t418, t42, t423, t425, t426, t429, t430, t432, &
t433, t435, t44, t440, t443, t444, t446, t447, t449, t46, t463, t465, &
t47, t471, t472, t475, t476, t478, t479, t480, t484, t485, t489, t491, &
t495, t497, t5, t500, t501, t504, t505, t507, t508, t510
REAL(KIND=dp) :: t511, t513, t514, t515, t52, t520, t53, t530, t537, t54, &
t146, t1465, t147, t148, t149, t15, t150
REAL(KIND=dp) :: t1510, t152, t1547, t156, t1561, t158, t159, t16, t160, &
t163, t164, t165, t166, t169, t170, t172, t173, t174, t175, t176, t18, &
t180, t183, t184, t185, t187, t188, t19, t190, t191, t192, t193, t199, &
t2, t20, t200, t201, t202, t203, t207, t209, t21, t215, t218, t219, &
t22, t220, t222, t223, t224, t225, t227, t228, t231, t233, t236, t237, &
t24, t240, t241, t242, t245, t246, t247, t249, t25, t250, t253, t254, &
t258, t26, t261, t262, t263, t265, t266, t269, t272, t274, t275, t278, &
t28, t281, t282, t284, t285, t287, t288, t29, t290, t291, t294, t297, &
t3, t300, t301, t303, t304, t306
REAL(KIND=dp) :: t307, t31, t314, t32, t321, t323, t326, t327, t33, t330, &
t334, t335, t336, t337, t338, t339, t34, t340, t342, t343, t344, t345, &
t347, t355, t356, t357, t358, t359, t36, t361, t362, t363, t367, t368, &
t37, t372, t374, t376, t377, t381, t383, t384, t387, t388, t39, t390, &
t391, t394, t397, t398, t4, t40, t400, t401, t402, t404, t405, t406, &
t408, t409, t410, t411, t412, t413, t414, t415, t416, t417, t418, t42, &
t423, t425, t426, t429, t430, t432, t433, t435, t44, t440, t443, t444, &
t446, t447, t449, t46, t463, t465, t47, t471, t472, t475, t476, t478, &
t479, t480, t484, t485, t489
REAL(KIND=dp) :: t491, t495, t497, t5, t500, t501, t504, t505, t507, &
t508, t510, t511, t513, t514, t515, t52, t520, t53, t530, t537, t54, &
t540, t542, t546, t550, t553, t557, t56, t566, t569, t570, t577, t579, &
t58, t59, t6, t61, t616, t620, t621, t627, t628, t63, t632, t647, t65, &
t655, t657, t66, t663, t67, t678, t68, t685, t69, t7, t70, t707, t71, &
t716, t72, t73, t735, t74, t744, t751, t755, t76, t761, t77, t778, t78, &
t784, t788, t79, t791, t8, t80, t81, t819, t824, t83, t84, t854, t856, &
t857, t86, t867, t872, t875, t878, t88, t887, t888, t889, t89, t9, &
t905, t91, t910, t911, t92, t923, t924, t93, t930, t933, t94, t95, &
t952, t956, t968, t97, t975, t98, t983
t905, t91, t910, t911, t92, t923, t924
REAL(KIND=dp) :: t93, t930, t933, t94, t95, t952, t956, t968, t97, t975, &
t98, t983
IF( order >= 0 ) THEN
t1 = ndrho ** 2
@ -1015,26 +1017,27 @@ MODULE xc_xwpbe
t140, t141, t142, t146, t149, t15, t150, t151, t153, t154, t156, t157, &
t158, t159, t16, t165, t166, t167, t168, t169, t173, t175, t18, t181, &
t184, t185, t186, t188, t189, t19, t190, t191, t193, t194, t197, t199, &
t2, t20, t202, t203, t206, t207, t208, t21, t211, t212
REAL(KIND=dp) :: t213, t215, t216, t219, t22, t220, t224, t227, t228, &
t229, t231, t232, t235, t238, t24, t240, t241, t244, t247, t248, t25, &
t250, t251, t253, t254, t256, t257, t26, t260, t263, t266, t267, t270, &
t272, t273, t276, t277, t28, t280, t283, t288, t29, t293, t294, t297, &
t299, t3, t300, t301, t304, t305, t307, t308, t31, t311, t314, t315, &
t317, t318, t319, t32, t321, t322, t323, t325, t326, t327, t328, t329, &
t33, t330, t331, t332, t333, t334, t335, t34, t340, t342, t343, t346, &
t347, t349, t350, t352, t357, t36, t360, t361, t364, t366, t37, t371, &
t372, t375, t376, t379, t380, t383, t385, t388, t389, t39
REAL(KIND=dp) :: t392, t393, t395, t396, t398, t399, t4, t40, t401, t402, &
t403, t408, t410, t412, t415, t418, t419, t42, t425, t428, t430, t434, &
t438, t44, t441, t445, t454, t457, t458, t46, t465, t467, t47, t5, &
t504, t508, t509, t515, t516, t52, t520, t53, t535, t54, t543, t552, &
t56, t567, t574, t58, t59, t596, t6, t605, t61, t624, t63, t633, t640, &
t644, t65, t650, t656, t66, t67, t674, t678, t68, t681, t69, t7, t70, &
t71, t714, t72, t73, t74, t759, t76, t766, t77, t773, t777, t78, t79, &
t8, t80, t806, t81, t811, t812, t820, t828, t83, t84, t847, t848, t849, &
t851, t852, t86, t865, t871, t874, t88, t89, t9, t902
REAL(KIND=dp) :: t906, t909, t92, t93, t94, t95, t97, t98, t989
t2, t20, t202, t203, t206, t207
REAL(KIND=dp) :: t208, t21, t211, t212, t213, t215, t216, t219, t22, &
t220, t224, t227, t228, t229, t231, t232, t235, t238, t24, t240, t241, &
t244, t247, t248, t25, t250, t251, t253, t254, t256, t257, t26, t260, &
t263, t266, t267, t270, t272, t273, t276, t277, t28, t280, t283, t288, &
t29, t293, t294, t297, t299, t3, t300, t301, t304, t305, t307, t308, &
t31, t311, t314, t315, t317, t318, t319, t32, t321, t322, t323, t325, &
t326, t327, t328, t329, t33, t330, t331, t332, t333, t334, t335, t34, &
t340, t342, t343, t346, t347, t349, t350, t352, t357, t36, t360, t361, &
t364, t366, t37, t371, t372, t375
REAL(KIND=dp) :: t376, t379, t380, t383, t385, t388, t389, t39, t392, &
t393, t395, t396, t398, t399, t4, t40, t401, t402, t403, t408, t410, &
t412, t415, t418, t419, t42, t425, t428, t430, t434, t438, t44, t441, &
t445, t454, t457, t458, t46, t465, t467, t47, t5, t504, t508, t509, &
t515, t516, t52, t520, t53, t535, t54, t543, t552, t56, t567, t574, &
t58, t59, t596, t6, t605, t61, t624, t63, t633, t640, t644, t65, t650, &
t656, t66, t67, t674, t678, t68, t681, t69, t7, t70, t71, t714, t72, &
t73, t74, t759, t76, t766, t77, t773, t777, t78, t79, t8, t80, t806, &
t81, t811, t812, t820, t828, t83, t84, t847
REAL(KIND=dp) :: t848, t849, t851, t852, t86, t865, t871, t874, t88, t89, &
t9, t902, t906, t909, t92, t93, t94, t95, t97, t98, t989
IF( order >= 0 ) THEN
t1 = ndrho ** 2
@ -1504,67 +1507,70 @@ MODULE xc_xwpbe
t1129, t113, t1132, t1134, t1135, t1136, t1139, t115, t116, t1168, &
t1169, t117, t1171, t1173, t1176, t1178, t118, t1181, t1185, t119, t12, &
t120, t1208, t1209, t121, t1214, t1220, t123, t1236, t1237, t124, &
t1240, t1242, t1243, t125, t1257, t1258, t126, t1264, t1265, t127
REAL(KIND=dp) :: t128, t1281, t1282, t1285, t1287, t129, t1294, t1297, &
t13, t1301, t1304, t1305, t1306, t1309, t131, t1310, t1317, t1318, &
t132, t1324, t1325, t1326, t133, t1355, t136, t1379, t1381, t1382, &
t1392, t14, t140, t1402, t1409, t141, t142, t1433, t1437, t144, t1442, &
t1445, t145, t1456, t1457, t147, t1473, t1478, t1479, t148, t149, &
t1491, t1492, t1498, t15, t150, t1501, t151, t152, t1520, t1524, t153, &
t1531, t1535, t154, t1543, t1546, t1547, t1548, t155, t1551, t1555, &
t1559, t156, t1562, t1563, t1564, t1568, t157, t1572, t1573, t1579, &
t158, t1580, t159, t1592, t1599, t16, t1602, t1609, t1615, t162, t1624
REAL(KIND=dp) :: t1625, t163, t1633, t1649, t1658, t166, t1663, t167, &
t1677, t168, t1680, t1681, t1682, t1686, t169, t1693, t1697, t17, t170, &
t1709, t1710, t1714, t1722, t1723, t1726, t1729, t1731, t174, t1740, &
t176, t1767, t1768, t177, t1770, t1781, t1786, t1791, t18, t180, t1802, &
t1804, t1805, t181, t1816, t1827, t1835, t1839, t1846, t185, t1853, &
t1854, t186, t1860, t1868, t1880, t1881, t1885, t189, t1898, t19, t190, &
t1906, t1907, t192, t1923, t193, t1932, t1938, t194, t195, t1951, &
t1956, t1961, t1967, t197, t1977, t198, t1983, t1984, t1988, t199, &
t1995, t2, t200, t202, t2028, t205, t2059, t2072, t2073, t209
REAL(KIND=dp) :: t2099, t21, t210, t2108, t213, t214, t2142, t2144, &
t2150, t2173, t2184, t219, t2197, t22, t221, t222, t2224, t223, t224, &
t2240, t2245, t2254, t2258, t2267, t2269, t227, t2271, t2274, t228, &
t2280, t2282, t2285, t2291, t2297, t23, t2305, t2311, t2316, t2323, &
t2329, t233, t2348, t2363, t237, t2371, t2379, t239, t24, t2401, t2405, &
t241, t2410, t243, t2437, t2442, t2449, t2452, t2455, t2457, t246, &
t247, t2473, t2484, t2499, t25, t250, t251, t2512, t252, t2529, t253, &
t2543, t255, t256, t257, t2573, t258, t263, t264, t265, t267, t2688, &
t27, t270, t2707, t271, t2715, t273, t275, t276, t2764, t2774, t28
REAL(KIND=dp) :: t280, t2808, t2810, t2838, t284, t2841, t2844, t2846, &
t285, t286, t2875, t288, t2880, t2884, t289, t29, t290, t2927, t293, &
t294, t295, t2963, t2971, t2975, t2979, t298, t2994, t3, t3001, t303, &
t3033, t305, t307, t31, t310, t311, t312, t313, t3139, t315, t316, &
t3167, t318, t319, t32, t321, t326, t329, t330, t332, t333, t335, t336, &
t338, t339, t34, t340, t342, t343, t345, t346, t347, t348, t349, t35, &
t351, t352, t353, t354, t357, t358, t36, t361, t362, t363, t364, t368, &
t371, t372, t373, t374, t375, t376, t377, t378, t38, t383, t384, t385, &
t386, t39, t390, t392, t398, t4, t401, t402, t403, t404
REAL(KIND=dp) :: t406, t409, t41, t411, t412, t415, t416, t419, t42, &
t420, t421, t424, t425, t426, t428, t429, t432, t433, t437, t44, t440, &
t441, t442, t444, t446, t449, t452, t453, t454, t457, t46, t461, t463, &
t465, t468, t469, t472, t475, t478, t479, t48, t481, t486, t49, t493, &
t495, t498, t499, t5, t502, t503, t504, t507, t508, t509, t510, t511, &
t513, t514, t515, t517, t518, t522, t525, t529, t530, t531, t532, t533, &
t534, t535, t537, t538, t539, t54, t540, t542, t55, t550, t551, t552, &
t553, t554, t556, t557, t558, t56, t562, t563, t567, t569, t571, t572, &
t575, t576, t577, t578, t58, t581, t582, t583, t587, t588
REAL(KIND=dp) :: t589, t592, t596, t597, t6, t60, t602, t603, t608, t61, &
t613, t617, t620, t621, t624, t626, t629, t63, t631, t634, t638, t639, &
t644, t645, t65, t653, t655, t656, t657, t658, t659, t663, t666, t669, &
t67, t673, t679, t68, t681, t685, t689, t69, t690, t691, t697, t698, &
t7, t70, t701, t71, t711, t713, t717, t718, t72, t721, t728, t73, t735, &
t736, t739, t74, t740, t746, t747, t748, t75, t752, t753, t754, t755, &
t759, t761, t763, t765, t769, t77, t771, t772, t779, t78, t780, t781, &
t783, t784, t787, t791, t792, t799, t8, t80, t800, t801, t803, t804, &
t808, t81, t810, t812, t815, t816, t817, t82, t820, t823
REAL(KIND=dp) :: t826, t83, t832, t834, t836, t84, t842, t845, t846, &
t848, t849, t85, t851, t865, t867, t87, t870, t871, t873, t874, t876, &
t877, t88, t880, t884, t885, t888, t889, t891, t892, t893, t897, t898, &
t9, t90, t902, t904, t907, t908, t909, t91, t910, t916, t918, t919, &
t92, t93, t930, t932, t933, t937, t94, t942, t945, t95, t951, t954, &
t958, t96, t962, t965, t968, t97, t971, t972, t979, t982, t988, t99
t1240, t1242, t1243, t125, t1257, t1258, t126
REAL(KIND=dp) :: t1264, t1265, t127, t128, t1281, t1282, t1285, t1287, &
t129, t1294, t1297, t13, t1301, t1304, t1305, t1306, t1309, t131, &
t1310, t1317, t1318, t132, t1324, t1325, t1326, t133, t1355, t136, &
t1379, t1381, t1382, t1392, t14, t140, t1402, t1409, t141, t142, t1433, &
t1437, t144, t1442, t1445, t145, t1456, t1457, t147, t1473, t1478, &
t1479, t148, t149, t1491, t1492, t1498, t15, t150, t1501, t151, t152, &
t1520, t1524, t153, t1531, t1535, t154, t1543, t1546, t1547, t1548, &
t155, t1551, t1555, t1559, t156, t1562, t1563, t1564, t1568, t157, &
t1572, t1573, t1579, t158, t1580, t159, t1592
REAL(KIND=dp) :: t1599, t16, t1602, t1609, t1615, t162, t1624, t1625, &
t163, t1633, t1649, t1658, t166, t1663, t167, t1677, t168, t1680, &
t1681, t1682, t1686, t169, t1693, t1697, t17, t170, t1709, t1710, &
t1714, t1722, t1723, t1726, t1729, t1731, t174, t1740, t176, t1767, &
t1768, t177, t1770, t1781, t1786, t1791, t18, t180, t1802, t1804, &
t1805, t181, t1816, t1827, t1835, t1839, t1846, t185, t1853, t1854, &
t186, t1860, t1868, t1880, t1881, t1885, t189, t1898, t19, t190, t1906, &
t1907, t192, t1923, t193, t1932, t1938, t194, t195, t1951, t1956, &
t1961, t1967, t197, t1977, t198, t1983, t1984, t1988
REAL(KIND=dp) :: t199, t1995, t2, t200, t202, t2028, t205, t2059, t2072, &
t2073, t209, t2099, t21, t210, t2108, t213, t214, t2142, t2144, t2150, &
t2173, t2184, t219, t2197, t22, t221, t222, t2224, t223, t224, t2240, &
t2245, t2254, t2258, t2267, t2269, t227, t2271, t2274, t228, t2280, &
t2282, t2285, t2291, t2297, t23, t2305, t2311, t2316, t2323, t2329, &
t233, t2348, t2363, t237, t2371, t2379, t239, t24, t2401, t2405, t241, &
t2410, t243, t2437, t2442, t2449, t2452, t2455, t2457, t246, t247, &
t2473, t2484, t2499, t25, t250, t251, t2512, t252, t2529, t253, t2543, &
t255, t256, t257, t2573, t258, t263
REAL(KIND=dp) :: t264, t265, t267, t2688, t27, t270, t2707, t271, t2715, &
t273, t275, t276, t2764, t2774, t28, t280, t2808, t2810, t2838, t284, &
t2841, t2844, t2846, t285, t286, t2875, t288, t2880, t2884, t289, t29, &
t290, t2927, t293, t294, t295, t2963, t2971, t2975, t2979, t298, t2994, &
t3, t3001, t303, t3033, t305, t307, t31, t310, t311, t312, t313, t3139, &
t315, t316, t3167, t318, t319, t32, t321, t326, t329, t330, t332, t333, &
t335, t336, t338, t339, t34, t340, t342, t343, t345, t346, t347, t348, &
t349, t35, t351, t352, t353, t354, t357, t358, t36, t361, t362, t363, &
t364, t368, t371, t372
REAL(KIND=dp) :: t373, t374, t375, t376, t377, t378, t38, t383, t384, &
t385, t386, t39, t390, t392, t398, t4, t401, t402, t403, t404, t406, &
t409, t41, t411, t412, t415, t416, t419, t42, t420, t421, t424, t425, &
t426, t428, t429, t432, t433, t437, t44, t440, t441, t442, t444, t446, &
t449, t452, t453, t454, t457, t46, t461, t463, t465, t468, t469, t472, &
t475, t478, t479, t48, t481, t486, t49, t493, t495, t498, t499, t5, &
t502, t503, t504, t507, t508, t509, t510, t511, t513, t514, t515, t517, &
t518, t522, t525, t529, t530, t531, t532, t533, t534, t535, t537, t538, &
t539, t54, t540, t542, t55, t550
REAL(KIND=dp) :: t551, t552, t553, t554, t556, t557, t558, t56, t562, &
t563, t567, t569, t571, t572, t575, t576, t577, t578, t58, t581, t582, &
t583, t587, t588, t589, t592, t596, t597, t6, t60, t602, t603, t608, &
t61, t613, t617, t620, t621, t624, t626, t629, t63, t631, t634, t638, &
t639, t644, t645, t65, t653, t655, t656, t657, t658, t659, t663, t666, &
t669, t67, t673, t679, t68, t681, t685, t689, t69, t690, t691, t697, &
t698, t7, t70, t701, t71, t711, t713, t717, t718, t72, t721, t728, t73, &
t735, t736, t739, t74, t740, t746, t747, t748, t75, t752, t753, t754, &
t755, t759, t761, t763, t765, t769
REAL(KIND=dp) :: t77, t771, t772, t779, t78, t780, t781, t783, t784, &
t787, t791, t792, t799, t8, t80, t800, t801, t803, t804, t808, t81, &
t810, t812, t815, t816, t817, t82, t820, t823, t826, t83, t832, t834, &
t836, t84, t842, t845, t846, t848, t849, t85, t851, t865, t867, t87, &
t870, t871, t873, t874, t876, t877, t88, t880, t884, t885, t888, t889, &
t891, t892, t893, t897, t898, t9, t90, t902, t904, t907, t908, t909, &
t91, t910, t916, t918, t919, t92, t93, t930, t932, t933, t937, t94, &
t942, t945, t95, t951, t954, t958, t96, t962, t965, t968, t97, t971, &
t972, t979, t982, t988, t99
IF( order >= 0 ) THEN
t1 = ndrho ** 2
@ -2685,56 +2691,58 @@ MODULE xc_xwpbe
t1168, t117, t1178, t118, t1181, t1182, t1186, t1195, t12, t121, t122, &
t1239, t1241, t1243, t125, t1251, t1256, t126, t1261, t1262, t1263, &
t1266, t127, t1270, t1273, t1274, t1275, t1276, t128, t1280, t1287, &
t1288, t129, t13, t1317, t1321, t1326, t133, t1331, t1332
REAL(KIND=dp) :: t1333, t134, t1341, t1342, t1343, t1347, t1351, t1355, &
t136, t1362, t137, t1374, t1379, t1382, t1383, t1385, t1392, t1397, &
t14, t140, t1407, t141, t1417, t1426, t1430, t1434, t1435, t1438, &
t1442, t1443, t145, t1453, t146, t1469, t1473, t1476, t149, t15, t151, &
t1517, t1519, t153, t1538, t154, t1545, t1546, t155, t1552, t1553, &
t156, t1577, t158, t1584, t1589, t159, t1594, t16, t160, t161, t1613, &
t1614, t1615, t1619, t1626, t163, t1630, t1640, t1644, t1655, t166, &
t1661, t1666, t1667, t167, t1671, t1678, t1691, t1699, t17, t171, t172, &
t1726, t173, t1732, t1736, t1737, t1742, t1756, t176, t1768, t177
REAL(KIND=dp) :: t1773, t1785, t1788, t1791, t1795, t18, t1816, t182, &
t1824, t184, t1841, t185, t1850, t186, t187, t1885, t19, t190, t191, &
t1938, t1946, t196, t1976, t1978, t2, t200, t2018, t202, t204, t2053, &
t2056, t206, t2060, t2066, t2069, t2071, t2072, t2076, t2084, t2086, &
t209, t2090, t2099, t21, t210, t2105, t2111, t2115, t213, t2133, t2136, &
t214, t215, t2155, t2158, t216, t218, t2180, t219, t2195, t22, t220, &
t2203, t221, t2211, t2233, t226, t227, t2274, t2279, t228, t2280, &
t2283, t23, t230, t2306, t2316, t2323, t233, t2336, t234, t236, t2365, &
t238, t239, t2391, t24, t243, t2432, t2452, t2454, t247, t2473
REAL(KIND=dp) :: t248, t2486, t249, t25, t2501, t251, t2511, t2515, &
t1288, t129, t13, t1317, t1321
REAL(KIND=dp) :: t1326, t133, t1331, t1332, t1333, t134, t1341, t1342, &
t1343, t1347, t1351, t1355, t136, t1362, t137, t1374, t1379, t1382, &
t1383, t1385, t1392, t1397, t14, t140, t1407, t141, t1417, t1426, &
t1430, t1434, t1435, t1438, t1442, t1443, t145, t1453, t146, t1469, &
t1473, t1476, t149, t15, t151, t1517, t1519, t153, t1538, t154, t1545, &
t1546, t155, t1552, t1553, t156, t1577, t158, t1584, t1589, t159, &
t1594, t16, t160, t161, t1613, t1614, t1615, t1619, t1626, t163, t1630, &
t1640, t1644, t1655, t166, t1661, t1666, t1667, t167, t1671, t1678, &
t1691, t1699, t17, t171, t172, t1726, t173
REAL(KIND=dp) :: t1732, t1736, t1737, t1742, t1756, t176, t1768, t177, &
t1773, t1785, t1788, t1791, t1795, t18, t1816, t182, t1824, t184, &
t1841, t185, t1850, t186, t187, t1885, t19, t190, t191, t1938, t1946, &
t196, t1976, t1978, t2, t200, t2018, t202, t204, t2053, t2056, t206, &
t2060, t2066, t2069, t2071, t2072, t2076, t2084, t2086, t209, t2090, &
t2099, t21, t210, t2105, t2111, t2115, t213, t2133, t2136, t214, t215, &
t2155, t2158, t216, t218, t2180, t219, t2195, t22, t220, t2203, t221, &
t2211, t2233, t226, t227, t2274, t2279, t228, t2280, t2283, t23, t230, &
t2306, t2316, t2323, t233, t2336, t234
REAL(KIND=dp) :: t236, t2365, t238, t239, t2391, t24, t243, t2432, t2452, &
t2454, t247, t2473, t248, t2486, t249, t25, t2501, t251, t2511, t2515, &
t2519, t252, t253, t256, t257, t2571, t258, t2604, t261, t266, t2668, &
t268, t27, t270, t273, t274, t275, t276, t278, t279, t28, t281, t282, &
t284, t289, t29, t292, t293, t295, t296, t298, t299, t3, t301, t302, &
t303, t305, t306, t308, t309, t31, t310, t311, t312, t314, t315, t316, &
t317, t32, t320, t321, t324, t325, t326, t327, t331, t334, t335, t336, &
t337, t338, t339, t34, t340, t341, t346, t347, t348, t349, t35, t353, &
t355, t36, t361, t364, t365, t366, t367, t369, t372, t374, t375, t378, &
t379, t38, t382, t383, t384, t387, t388, t389, t39, t391
REAL(KIND=dp) :: t392, t395, t396, t4, t400, t403, t404, t405, t407, &
t409, t41, t413, t416, t417, t42, t420, t423, t428, t433, t434, t436, &
t44, t440, t441, t442, t443, t447, t448, t452, t453, t454, t457, t458, &
t46, t461, t464, t467, t468, t470, t474, t475, t476, t48, t480, t481, &
t482, t483, t487, t489, t49, t491, t496, t5, t500, t503, t505, t506, &
t507, t510, t512, t513, t514, t516, t519, t522, t523, t524, t530, t531, &
t535, t536, t54, t541, t542, t549, t55, t551, t552, t558, t559, t56, &
t561, t565, t566, t569, t574, t577, t579, t58, t583, t584, t585, t587, &
t588, t591, t595, t596, t6, t60, t603, t604, t605, t607
REAL(KIND=dp) :: t608, t61, t612, t615, t620, t622, t626, t628, t629, &
t63, t633, t634, t635, t638, t641, t644, t65, t650, t652, t656, t658, &
t659, t660, t665, t67, t670, t671, t679, t68, t681, t685, t687, t689, &
t69, t692, t695, t697, t699, t7, t70, t702, t705, t709, t71, t710, &
t714, t72, t723, t725, t727, t73, t733, t736, t737, t739, t74, t740, &
t742, t747, t748, t75, t751, t752, t755, t756, t758, t759, t760, t761, &
t767, t769, t77, t770, t78, t781, t783, t784, t788, t793, t796, t8, &
t80, t802, t805, t809, t81, t813, t816, t819, t82, t822, t823, t83, &
t830, t833, t839, t84, t85, t852, t860, t862, t87, t875, t88, t886
REAL(KIND=dp) :: t9, t90, t903, t91, t917, t919, t92, t920, t923, t928, &
t93, t930, t932, t933, t936, t938, t939, t94, t943, t944, t947, t95, &
t950, t951, t953, t954, t956, t959, t96, t963, t966, t968, t97, t972, &
t976, t979, t982, t985, t987, t988, t989, t99, t992
t355, t36, t361, t364, t365
REAL(KIND=dp) :: t366, t367, t369, t372, t374, t375, t378, t379, t38, &
t382, t383, t384, t387, t388, t389, t39, t391, t392, t395, t396, t4, &
t400, t403, t404, t405, t407, t409, t41, t413, t416, t417, t42, t420, &
t423, t428, t433, t434, t436, t44, t440, t441, t442, t443, t447, t448, &
t452, t453, t454, t457, t458, t46, t461, t464, t467, t468, t470, t474, &
t475, t476, t48, t480, t481, t482, t483, t487, t489, t49, t491, t496, &
t5, t500, t503, t505, t506, t507, t510, t512, t513, t514, t516, t519, &
t522, t523, t524, t530, t531, t535, t536, t54, t541, t542, t549, t55, &
t551, t552, t558, t559, t56, t561
REAL(KIND=dp) :: t565, t566, t569, t574, t577, t579, t58, t583, t584, &
t585, t587, t588, t591, t595, t596, t6, t60, t603, t604, t605, t607, &
t608, t61, t612, t615, t620, t622, t626, t628, t629, t63, t633, t634, &
t635, t638, t641, t644, t65, t650, t652, t656, t658, t659, t660, t665, &
t67, t670, t671, t679, t68, t681, t685, t687, t689, t69, t692, t695, &
t697, t699, t7, t70, t702, t705, t709, t71, t710, t714, t72, t723, &
t725, t727, t73, t733, t736, t737, t739, t74, t740, t742, t747, t748, &
t75, t751, t752, t755, t756, t758, t759, t760, t761, t767, t769, t77, &
t770, t78, t781, t783, t784, t788, t793
REAL(KIND=dp) :: t796, t8, t80, t802, t805, t809, t81, t813, t816, t819, &
t82, t822, t823, t83, t830, t833, t839, t84, t85, t852, t860, t862, &
t87, t875, t88, t886, t9, t90, t903, t91, t917, t919, t92, t920, t923, &
t928, t93, t930, t932, t933, t936, t938, t939, t94, t943, t944, t947, &
t95, t950, t951, t953, t954, t956, t959, t96, t963, t966, t968, t97, &
t972, t976, t979, t982, t985, t987, t988, t989, t99, t992
IF( order >= 0 ) THEN
t1 = ndrho ** 2
@ -3692,51 +3700,53 @@ MODULE xc_xwpbe
t1189, t119, t1193, t12, t120, t1202, t1203, t1204, t121, t1210, t1213, &
t1214, t1215, t1216, t1220, t123, t1230, t1235, t124, t1240, t1241, &
t1242, t125, t1250, t1251, t1252, t1256, t126, t1260, t1264, t127, &
t1273, t128, t1288, t129, t1295, t13, t1300, t1304, t1308, t1309
REAL(KIND=dp) :: t131, t1315, t1316, t132, t1326, t133, t1331, t1337, &
t1346, t1350, t136, t1363, t1372, t1382, t1386, t1388, t1393, t14, &
t140, t1400, t1401, t1402, t1408, t141, t142, t1437, t144, t1446, t145, &
t147, t148, t1480, t1482, t1488, t149, t15, t150, t151, t1511, t152, &
t1522, t1535, t154, t155, t156, t1562, t157, t1578, t158, t1583, t159, &
t1592, t1594, t16, t1608, t162, t1620, t1627, t163, t1632, t1645, &
t1652, t166, t167, t1675, t1678, t168, t1685, t1687, t1688, t169, &
t1692, t1695, t17, t170, t1712, t1719, t1731, t1737, t1739, t174, &
t1747, t1753, t176, t1762, t1765, t177, t1781, t1796, t18, t180, t1804
REAL(KIND=dp) :: t181, t1812, t1834, t185, t186, t1860, t1878, t1886, &
t189, t19, t190, t192, t193, t1935, t194, t1945, t195, t197, t1979, &
t198, t1981, t1989, t199, t1999, t2, t200, t2003, t2007, t2013, t202, &
t2050, t206, t2060, t2064, t2068, t208, t209, t21, t210, t2107, t212, &
t213, t2140, t215, t2159, t216, t217, t2174, t218, t219, t22, t221, &
t222, t223, t224, t227, t228, t23, t231, t232, t234, t235, t236, t237, &
t238, t24, t242, t245, t246, t247, t248, t249, t25, t250, t251, t252, &
t258, t259, t260, t261, t262, t266, t268, t27, t274, t277, t278, t279, &
t28, t280, t285, t287, t288, t29, t291, t292, t295, t296, t297
REAL(KIND=dp) :: t3, t300, t301, t302, t304, t305, t308, t309, t31, t313, &
t316, t317, t318, t32, t320, t322, t325, t328, t329, t332, t335, t338, &
t339, t34, t341, t342, t344, t345, t35, t352, t359, t36, t361, t364, &
t365, t368, t369, t370, t373, t374, t375, t376, t377, t379, t38, t380, &
t381, t383, t384, t388, t39, t391, t395, t396, t397, t398, t399, t4, &
t400, t401, t403, t404, t405, t406, t408, t41, t416, t417, t418, t419, &
t42, t420, t422, t423, t424, t428, t429, t433, t435, t437, t438, t44, &
t441, t442, t443, t444, t445, t451, t452, t453, t456, t457, t46, t461, &
t462, t463, t466, t470, t471, t478, t479, t48, t480
REAL(KIND=dp) :: t483, t484, t485, t486, t49, t490, t493, t499, t5, t500, &
t501, t504, t505, t511, t512, t513, t516, t517, t521, t523, t526, t528, &
t531, t532, t533, t534, t537, t538, t539, t54, t542, t544, t545, t546, &
t548, t549, t55, t550, t554, t555, t56, t561, t564, t565, t567, t568, &
t570, t58, t584, t586, t589, t590, t592, t593, t595, t596, t599, t6, &
t60, t603, t604, t607, t608, t61, t610, t611, t612, t616, t617, t621, &
t623, t626, t627, t628, t629, t63, t635, t637, t638, t649, t65, t651, &
t652, t656, t661, t664, t67, t670, t673, t677, t68, t681, t684, t687, &
t69, t690, t691, t695, t696, t698, t699, t7, t70, t704
REAL(KIND=dp) :: t705, t706, t708, t709, t71, t712, t713, t714, t717, &
t718, t72, t721, t724, t725, t727, t73, t74, t743, t746, t748, t75, &
t752, t756, t759, t760, t762, t765, t767, t768, t769, t77, t772, t78, &
t781, t8, t80, t803, t804, t806, t81, t811, t813, t816, t82, t820, t83, &
t84, t843, t844, t849, t85, t855, t87, t871, t872, t875, t877, t878, &
t88, t892, t893, t899, t9, t90, t900, t91, t916, t917, t92, t920, t922, &
t93, t932, t933, t94, t95, t96, t964, t967, t968, t969, t97, t973, &
t976, t99
t1273, t128, t1288, t129, t1295, t13
REAL(KIND=dp) :: t1300, t1304, t1308, t1309, t131, t1315, t1316, t132, &
t1326, t133, t1331, t1337, t1346, t1350, t136, t1363, t1372, t1382, &
t1386, t1388, t1393, t14, t140, t1400, t1401, t1402, t1408, t141, t142, &
t1437, t144, t1446, t145, t147, t148, t1480, t1482, t1488, t149, t15, &
t150, t151, t1511, t152, t1522, t1535, t154, t155, t156, t1562, t157, &
t1578, t158, t1583, t159, t1592, t1594, t16, t1608, t162, t1620, t1627, &
t163, t1632, t1645, t1652, t166, t167, t1675, t1678, t168, t1685, &
t1687, t1688, t169, t1692, t1695, t17, t170, t1712, t1719, t1731, &
t1737, t1739, t174, t1747, t1753, t176
REAL(KIND=dp) :: t1762, t1765, t177, t1781, t1796, t18, t180, t1804, &
t181, t1812, t1834, t185, t186, t1860, t1878, t1886, t189, t19, t190, &
t192, t193, t1935, t194, t1945, t195, t197, t1979, t198, t1981, t1989, &
t199, t1999, t2, t200, t2003, t2007, t2013, t202, t2050, t206, t2060, &
t2064, t2068, t208, t209, t21, t210, t2107, t212, t213, t2140, t215, &
t2159, t216, t217, t2174, t218, t219, t22, t221, t222, t223, t224, &
t227, t228, t23, t231, t232, t234, t235, t236, t237, t238, t24, t242, &
t245, t246, t247, t248, t249, t25, t250, t251, t252, t258, t259, t260, &
t261, t262, t266, t268, t27, t274, t277
REAL(KIND=dp) :: t278, t279, t28, t280, t285, t287, t288, t29, t291, &
t292, t295, t296, t297, t3, t300, t301, t302, t304, t305, t308, t309, &
t31, t313, t316, t317, t318, t32, t320, t322, t325, t328, t329, t332, &
t335, t338, t339, t34, t341, t342, t344, t345, t35, t352, t359, t36, &
t361, t364, t365, t368, t369, t370, t373, t374, t375, t376, t377, t379, &
t38, t380, t381, t383, t384, t388, t39, t391, t395, t396, t397, t398, &
t399, t4, t400, t401, t403, t404, t405, t406, t408, t41, t416, t417, &
t418, t419, t42, t420, t422, t423, t424, t428, t429, t433, t435, t437, &
t438, t44, t441, t442, t443, t444
REAL(KIND=dp) :: t445, t451, t452, t453, t456, t457, t46, t461, t462, &
t463, t466, t470, t471, t478, t479, t48, t480, t483, t484, t485, t486, &
t49, t490, t493, t499, t5, t500, t501, t504, t505, t511, t512, t513, &
t516, t517, t521, t523, t526, t528, t531, t532, t533, t534, t537, t538, &
t539, t54, t542, t544, t545, t546, t548, t549, t55, t550, t554, t555, &
t56, t561, t564, t565, t567, t568, t570, t58, t584, t586, t589, t590, &
t592, t593, t595, t596, t599, t6, t60, t603, t604, t607, t608, t61, &
t610, t611, t612, t616, t617, t621, t623, t626, t627, t628, t629, t63, &
t635, t637, t638, t649, t65, t651
REAL(KIND=dp) :: t652, t656, t661, t664, t67, t670, t673, t677, t68, &
t681, t684, t687, t69, t690, t691, t695, t696, t698, t699, t7, t70, &
t704, t705, t706, t708, t709, t71, t712, t713, t714, t717, t718, t72, &
t721, t724, t725, t727, t73, t74, t743, t746, t748, t75, t752, t756, &
t759, t760, t762, t765, t767, t768, t769, t77, t772, t78, t781, t8, &
t80, t803, t804, t806, t81, t811, t813, t816, t82, t820, t83, t84, &
t843, t844, t849, t85, t855, t87, t871, t872, t875, t877, t878, t88, &
t892, t893, t899, t9, t90, t900, t91, t916, t917, t92, t920, t922, t93, &
t932, t933, t94, t95, t96, t964, t967, t968
REAL(KIND=dp) :: t969, t97, t973, t976, t99
IF ( order >= 0 ) THEN
t1 = ndrho ** 2
@ -4578,39 +4588,41 @@ MODULE xc_xwpbe
t1190, t1198, t12, t1205, t1208, t121, t1210, t1218, t122, t1224, &
t1231, t125, t1255, t126, t1261, t1264, t1266, t127, t1270, t1277, &
t128, t1288, t129, t1299, t13, t1319, t1324, t133, t1336, t134, t1351, &
t136, t137, t1382, t1397, t14, t140, t1405, t141, t1413, t1435
REAL(KIND=dp) :: t1443, t1447, t1448, t145, t1452, t146, t1481, t1483, &
t149, t15, t1500, t151, t1529, t153, t1533, t1537, t154, t155, t1552, &
t156, t1562, t1566, t1570, t1576, t158, t159, t16, t160, t161, t1618, &
t163, t1652, t167, t1672, t169, t17, t170, t171, t173, t174, t176, &
t177, t178, t179, t18, t180, t182, t183, t184, t185, t188, t189, t19, &
t192, t193, t195, t196, t197, t198, t199, t2, t203, t206, t207, t208, &
t209, t21, t210, t211, t212, t213, t219, t22, t220, t221, t222, t223, &
t227, t229, t23, t235, t238, t239, t24, t240, t241, t246, t248, t249, &
t25, t252, t253, t256, t257, t258, t261, t262, t263, t265, t266
REAL(KIND=dp) :: t269, t27, t270, t274, t277, t278, t279, t28, t281, &
t283, t286, t289, t29, t290, t293, t296, t299, t3, t300, t302, t303, &
t305, t306, t309, t31, t310, t313, t316, t32, t321, t326, t327, t329, &
t330, t331, t332, t333, t334, t34, t340, t341, t342, t345, t346, t35, &
t350, t351, t352, t355, t359, t36, t360, t367, t368, t369, t372, t373, &
t374, t375, t379, t38, t382, t388, t389, t39, t390, t393, t394, t4, &
t400, t401, t402, t405, t406, t41, t410, t412, t415, t417, t42, t420, &
t421, t422, t423, t426, t427, t428, t431, t433, t434, t435, t437, t438, &
t439, t44, t443, t444, t450, t453, t454, t456, t457, t459
REAL(KIND=dp) :: t46, t464, t465, t468, t469, t472, t473, t475, t476, &
t477, t478, t48, t484, t486, t487, t49, t498, t5, t500, t501, t505, &
t510, t513, t519, t522, t526, t530, t533, t536, t539, t54, t540, t544, &
t545, t548, t55, t553, t555, t557, t558, t56, t561, t563, t564, t568, &
t569, t572, t575, t576, t578, t579, t58, t581, t584, t588, t594, t597, &
t599, t6, t60, t603, t607, t61, t610, t613, t616, t618, t619, t620, &
t623, t63, t632, t65, t655, t657, t662, t664, t667, t67, t68, t69, &
t694, t7, t70, t700, t706, t71, t72, t723, t726, t728, t73, t74, t744, &
t75, t751, t752, t769, t77, t772, t774, t78, t782, t783, t784
REAL(KIND=dp) :: t789, t792, t793, t794, t795, t799, t8, t80, t803, t804, &
t807, t81, t811, t812, t819, t82, t83, t84, t848, t85, t852, t862, &
t863, t864, t865, t868, t87, t872, t878, t879, t88, t880, t9, t90, t91, &
t916, t92, t920, t93, t930, t931, t932, t935, t939, t94, t943, t95, &
t956, t96, t961, t966, t97, t972, t985, t99, t990, t995
t136, t137, t1382, t1397, t14, t140
REAL(KIND=dp) :: t1405, t141, t1413, t1435, t1443, t1447, t1448, t145, &
t1452, t146, t1481, t1483, t149, t15, t1500, t151, t1529, t153, t1533, &
t1537, t154, t155, t1552, t156, t1562, t1566, t1570, t1576, t158, t159, &
t16, t160, t161, t1618, t163, t1652, t167, t1672, t169, t17, t170, &
t171, t173, t174, t176, t177, t178, t179, t18, t180, t182, t183, t184, &
t185, t188, t189, t19, t192, t193, t195, t196, t197, t198, t199, t2, &
t203, t206, t207, t208, t209, t21, t210, t211, t212, t213, t219, t22, &
t220, t221, t222, t223, t227, t229, t23, t235, t238, t239, t24, t240, &
t241, t246, t248, t249, t25, t252
REAL(KIND=dp) :: t253, t256, t257, t258, t261, t262, t263, t265, t266, &
t269, t27, t270, t274, t277, t278, t279, t28, t281, t283, t286, t289, &
t29, t290, t293, t296, t299, t3, t300, t302, t303, t305, t306, t309, &
t31, t310, t313, t316, t32, t321, t326, t327, t329, t330, t331, t332, &
t333, t334, t34, t340, t341, t342, t345, t346, t35, t350, t351, t352, &
t355, t359, t36, t360, t367, t368, t369, t372, t373, t374, t375, t379, &
t38, t382, t388, t389, t39, t390, t393, t394, t4, t400, t401, t402, &
t405, t406, t41, t410, t412, t415, t417, t42, t420, t421, t422, t423, &
t426, t427, t428, t431, t433, t434
REAL(KIND=dp) :: t435, t437, t438, t439, t44, t443, t444, t450, t453, &
t454, t456, t457, t459, t46, t464, t465, t468, t469, t472, t473, t475, &
t476, t477, t478, t48, t484, t486, t487, t49, t498, t5, t500, t501, &
t505, t510, t513, t519, t522, t526, t530, t533, t536, t539, t54, t540, &
t544, t545, t548, t55, t553, t555, t557, t558, t56, t561, t563, t564, &
t568, t569, t572, t575, t576, t578, t579, t58, t581, t584, t588, t594, &
t597, t599, t6, t60, t603, t607, t61, t610, t613, t616, t618, t619, &
t620, t623, t63, t632, t65, t655, t657, t662, t664, t667, t67, t68, &
t69, t694, t7, t70, t700, t706, t71, t72
REAL(KIND=dp) :: t723, t726, t728, t73, t74, t744, t75, t751, t752, t769, &
t77, t772, t774, t78, t782, t783, t784, t789, t792, t793, t794, t795, &
t799, t8, t80, t803, t804, t807, t81, t811, t812, t819, t82, t83, t84, &
t848, t85, t852, t862, t863, t864, t865, t868, t87, t872, t878, t879, &
t88, t880, t9, t90, t91, t916, t92, t920, t93, t930, t931, t932, t935, &
t939, t94, t943, t95, t956, t96, t961, t966, t97, t972, t985, t99, &
t990, t995
IF( order >= 0 ) THEN
t1 = ndrho ** 2

35
tools/normalizeFortranFile.py
View file

@ -378,31 +378,26 @@ def writeCompactDeclaration(declaration,file):
else:
dLine=[]
if len(d['vars'])>0:
dLine.append(" "+d['type'])
decl = " "+d['type']
if d['parameters']: # do not drop empty parameter lists?
dLine.append(d['parameters'])
decl += d['parameters']
if d['attributes']:
for a in d['attributes']:
dLine[-1:]=[dLine[-1]+", "]
dLine.append(a)
dLine[-1:]=[dLine[-1]+" :: "]
decl=[]
decl.extend(dLine)
lVars=0
for var in d['vars'][:-1]:
if lVars>600:
dLine[-1]=dLine[-1][:-2]
decl += ", " + a
decl += " :: "
dLine = [decl]
for var in d['vars']:
cur_len = sum([len(l) for l in dLine])
if(len(dLine) > 1 and cur_len + len(var) > 600):
writeInCols(dLine,6,79,0,file)
file.write("\n")
lVars=0
dLine=[]
dLine.extend(decl)
dLine.append(var+", ")
lVars+=len(var)+2
dLine.append(d['vars'][-1])
writeInCols(dLine,6,79,0,file)
file.write("\n")
dLine = [decl]
if(len(dLine) > 1):
dLine[-1] += ", "
dLine.append(var)
writeInCols(dLine,6,79,0,file)
file.write("\n")
def writeExtendedDeclaration(declaration,file):
"""Writes a declaration in a nicer way (using more space)"""