diff --git a/src/atom_xc.F b/src/atom_xc.F index c3b7a14ec6..c00d4093bc 100644 --- a/src/atom_xc.F +++ b/src/atom_xc.F @@ -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 diff --git a/src/beta_gamma_psi.F b/src/beta_gamma_psi.F index 2e726316d7..25c4fd277d 100644 --- a/src/beta_gamma_psi.F +++ b/src/beta_gamma_psi.F @@ -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, & diff --git a/src/dbcsr/dbcsr_mm_cannon.F b/src/dbcsr/dbcsr_mm_cannon.F index af5ecd2d1b..2ca1f00790 100644 --- a/src/dbcsr/dbcsr_mm_cannon.F +++ b/src/dbcsr/dbcsr_mm_cannon.F @@ -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 diff --git a/src/eip_silicon.F b/src/eip_silicon.F index ab6316bca1..9728decfcc 100644 --- a/src/eip_silicon.F +++ b/src/eip_silicon.F @@ -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[] diff --git a/src/hfx_energy_potential.F b/src/hfx_energy_potential.F index 99ac9162b2..ef755a5976 100644 --- a/src/hfx_energy_potential.F +++ b/src/hfx_energy_potential.F @@ -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, & diff --git a/src/minimax_rpa.F b/src/minimax_rpa.F index 0b188a6296..35d8715d7d 100644 --- a/src/minimax_rpa.F +++ b/src/minimax_rpa.F @@ -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,& diff --git a/src/mp2_direct_method.F b/src/mp2_direct_method.F index 5b776713cc..c11e77a208 100644 --- a/src/mp2_direct_method.F +++ b/src/mp2_direct_method.F @@ -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, & diff --git a/src/mp2_gpw.F b/src/mp2_gpw.F index d541611452..299e6e897f 100644 --- a/src/mp2_gpw.F +++ b/src/mp2_gpw.F @@ -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, & diff --git a/src/mp2_ri_gpw.F b/src/mp2_ri_gpw.F index 6c923f3950..e9588f969d 100644 --- a/src/mp2_ri_gpw.F +++ b/src/mp2_ri_gpw.F @@ -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 diff --git a/src/mp2_ri_grad.F b/src/mp2_ri_grad.F index b591c7f2b3..fb025fdd26 100644 --- a/src/mp2_ri_grad.F +++ b/src/mp2_ri_grad.F @@ -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 diff --git a/src/mp2_ri_grad_util.F b/src/mp2_ri_grad_util.F index 59aa1a7df2..0a89bb9479 100644 --- a/src/mp2_ri_grad_util.F +++ b/src/mp2_ri_grad_util.F @@ -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 diff --git a/src/mp2_ri_libint.F b/src/mp2_ri_libint.F index 9a5c866f01..241fcaaf83 100644 --- a/src/mp2_ri_libint.F +++ b/src/mp2_ri_libint.F @@ -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, & diff --git a/src/qs_dispersion_pairpot.F b/src/qs_dispersion_pairpot.F index 31e478bdde..1100db24a6 100644 --- a/src/qs_dispersion_pairpot.F +++ b/src/qs_dispersion_pairpot.F @@ -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 diff --git a/src/rpa_ri_gpw.F b/src/rpa_ri_gpw.F index b9ab3bf4c5..5903c6abad 100644 --- a/src/rpa_ri_gpw.F +++ b/src/rpa_ri_gpw.F @@ -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 diff --git a/src/se_core_matrix.F b/src/se_core_matrix.F index 4fc996741e..9ecbc22c78 100644 --- a/src/se_core_matrix.F +++ b/src/se_core_matrix.F @@ -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, & diff --git a/src/statistical_methods.F b/src/statistical_methods.F index 502d3cea4b..0f34f1a9a3 100644 --- a/src/statistical_methods.F +++ b/src/statistical_methods.F @@ -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 diff --git a/src/xc/xc_b97.F b/src/xc/xc_b97.F index 5883e27895..e679f6c00d 100644 --- a/src/xc/xc_b97.F +++ b/src/xc/xc_b97.F @@ -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 diff --git a/src/xc/xc_libxc.F b/src/xc/xc_libxc.F index 2c72dd4ea0..d8cebbcf7e 100644 --- a/src/xc/xc_libxc.F +++ b/src/xc/xc_libxc.F @@ -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, & diff --git a/src/xc/xc_lyp.F b/src/xc/xc_lyp.F index 296f959f19..f2b25294ed 100644 --- a/src/xc/xc_lyp.F +++ b/src/xc/xc_lyp.F @@ -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) diff --git a/src/xc/xc_lyp_adiabatic.F b/src/xc/xc_lyp_adiabatic.F index c9f43731db..03d9007927 100644 --- a/src/xc/xc_lyp_adiabatic.F +++ b/src/xc/xc_lyp_adiabatic.F @@ -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) diff --git a/src/xc/xc_pbe.F b/src/xc/xc_pbe.F index 647518ad16..a975c48f2d 100644 --- a/src/xc/xc_pbe.F +++ b/src/xc/xc_pbe.F @@ -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. diff --git a/src/xc/xc_tpss.F b/src/xc/xc_tpss.F index 627a88f81e..ce86585957 100644 --- a/src/xc/xc_tpss.F +++ b/src/xc/xc_tpss.F @@ -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 diff --git a/src/xc/xc_vwn.F b/src/xc/xc_vwn.F index 9299beaca7..11873dd426 100644 --- a/src/xc/xc_vwn.F +++ b/src/xc/xc_vwn.F @@ -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 diff --git a/src/xc/xc_xbecke88_long_range.F b/src/xc/xc_xbecke88_long_range.F index a9b642e651..60efd798ee 100644 --- a/src/xc/xc_xbecke88_long_range.F +++ b/src/xc/xc_xbecke88_long_range.F @@ -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 diff --git a/src/xc/xc_xbecke88_lr_adiabatic.F b/src/xc/xc_xbecke88_lr_adiabatic.F index 558a677d7d..19b52618a9 100644 --- a/src/xc/xc_xbecke88_lr_adiabatic.F +++ b/src/xc/xc_xbecke88_lr_adiabatic.F @@ -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 diff --git a/src/xc/xc_xbecke_roussel.F b/src/xc/xc_xbecke_roussel.F index 0a08315d44..f030766b7b 100644 --- a/src/xc/xc_xbecke_roussel.F +++ b/src/xc/xc_xbecke_roussel.F @@ -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 diff --git a/src/xc/xc_xpbe_hole_t_c_lr.F b/src/xc/xc_xpbe_hole_t_c_lr.F index 3b216d2f1d..c5ab070df9 100644 --- a/src/xc/xc_xpbe_hole_t_c_lr.F +++ b/src/xc/xc_xpbe_hole_t_c_lr.F @@ -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) diff --git a/src/xc/xc_xwpbe.F b/src/xc/xc_xwpbe.F index 07ddeee734..85bf9daea7 100644 --- a/src/xc/xc_xwpbe.F +++ b/src/xc/xc_xwpbe.F @@ -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 diff --git a/tools/normalizeFortranFile.py b/tools/normalizeFortranFile.py index 26541ad187..f2feae33e0 100755 --- a/tools/normalizeFortranFile.py +++ b/tools/normalizeFortranFile.py @@ -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)"""