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Modernize fortran #141

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Modernize fortran #141

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f58598b
MNT: switch from TYPE*N -> TYPE(kind=N)
tacaswell Feb 14, 2025
870eeab
MNT: fortran 2018 dropped support for shared labeled continues
tacaswell Feb 14, 2025
b9bfdc8
BLD: move optimization options to project level
tacaswell Feb 14, 2025
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10 changes: 8 additions & 2 deletions meson.build
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Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,12 @@ project(
'c', 'cython', 'fortran',
version: '2.0.0',
license: 'BSD',
meson_version: '>= 1.1.0',
meson_version: '>= 1.2.0',
default_options : {
'optimization': '2',
# 'fortran_std': 'f2018'
}

)

# Seek the backend
Expand All @@ -26,10 +31,11 @@ if fc.get_id() == 'gcc'
# add_global_arguments('-fcheck=bounds', language : 'fortran')
add_global_arguments('-fno-range-check', language : 'fortran')
add_global_arguments('-w', language : 'fortran')
add_global_arguments('-O2', language : 'fortran')
endif




py = import('python').find_installation(pure: false)
py_dep = py.dependency()

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27 changes: 14 additions & 13 deletions sources/DIFFaXsubs/DIFFaX.inc
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Expand Up @@ -100,7 +100,7 @@
* ignored for the purposes of applying *
* instrumental broadening. *
************************************************************************
********************** integer*4 variables *********************
******************* integer(kind=4) variables ******************
************************************************************************
*d-> a_number(MAX_A,MAX_L) *
* - numeric label of atom in the layer. *
Expand Down Expand Up @@ -197,7 +197,7 @@
* 'data.sfc') *
* *
************************************************************************
*********************** real*8 variables ***********************
******************** real(kind=8) variables ********************
************************************************************************
* a0 - One of seven reciprocal lattice constants *
*d-> a_B(MAX_A,MAX_L) *
Expand Down Expand Up @@ -353,7 +353,7 @@
* a-direction. Wx and Wy in Angstroms. *
* *
************************************************************************
********************* complex*16 variables *********************
****************** complex(kind=8) variables *******************
************************************************************************
* l_phi(MAX_L,MAX_L) *
* - Phases of components of 'mat' *
Expand Down Expand Up @@ -384,33 +384,34 @@
| k_mirror, hk_mirror, check_sym, same_rz, any_sharp,
| same_layer, finite_width,debug
*
integer*4 l_seq(XP_MAX), pow(MAX_BIN), a_type(MAX_A,MAX_L),
integer(kind=4) l_seq(XP_MAX), pow(MAX_BIN), a_type(MAX_A,MAX_L),
| l_n_atoms(MAX_L), l_symmetry(MAX_L), l_actual(MAX_L),
| a_number(MAX_A,MAX_L), e_sf(MAX_TA)
integer*4 SymGrpNo, no_trials, h_bnd, k_bnd, cntrl, max_pow,
integer(kind=4) SymGrpNo, no_trials, h_bnd, k_bnd, cntrl, max_pow,
| l_cnt,full_brd, full_shrp, sadblock, loglin, bitdepth,
| rad_type, n_layers, n_actual, blurring, n_atoms, maxsad
integer*4 NONE, CENTRO, GAUSS, LORENZ, PS_VGT, PV_GSS, PV_LRN,
| X_RAY, NEUTRN, ELECTN
integer(kind=4) NONE, CENTRO, GAUSS, LORENZ, PS_VGT, PV_GSS,
| PV_LRN, X_RAY, NEUTRN, ELECTN
*
real*8 l_alpha(MAX_L,MAX_L), l_r(3,MAX_L,MAX_L), l_g(MAX_L),
real(kind=8) l_alpha(MAX_L,MAX_L), l_r(3,MAX_L,MAX_L), l_g(MAX_L),
| a_pos(3,MAX_A,MAX_L), a_B(MAX_A,MAX_L),
| a_occup(MAX_A,MAX_L), high_atom(MAX_L), low_atom(MAX_L),
| r_B11(MAX_L,MAX_L),r_B22(MAX_L,MAX_L),r_B33(MAX_L,MAX_L),
| r_B12(MAX_L,MAX_L),r_B23(MAX_L,MAX_L),r_B31(MAX_L,MAX_L),
| hx_ky(MAX_A,MAX_L), spec(MAX_SP), brd_spc(MAX_SP),
| detune(MAX_L,MAX_L), x_sf(9,MAX_TA)
real*8 a_B11,a_B22,a_B33,a_B12,a_B23,a_B31
real*8 tolerance, max_var, max_angle, l_bnd, l_rz,
real(kind=8) a_B11,a_B22,a_B33,a_B12,a_B23,a_B31
real(kind=8) tolerance, max_var, max_angle, l_bnd, l_rz,
| PI, PI2, RAD2DEG, DEG2RAD, scaleint, brightness, lambda,
| th2_min, th2_max, d_theta, h_start, k_start,h_end, k_end,
| cell_a, cell_b, cell_c, cell_gamma, pv_u, pv_v, pv_w,
| pv_gamma, FWHM, mltplcty, bnds_wt, theta1, theta2, a0, b0,
| c0, d0, ab0, bc0, ca0, tiny_inty, fatsWalla_hk
real*8 formfactor(FFACT_SIZE),ffact_scale,Wa,Wb,ffhkcnst,ffwdth
real*8 n_sf(MAX_TA)
real(kind=8) formfactor(FFACT_SIZE),ffact_scale,Wa,Wb,ffhkcnst,
| ffwdth
real(kind=8) n_sf(MAX_TA)
*
complex*16 mat(MAX_L,MAX_L), mat1(MAX_L,MAX_L),
complex(kind=8) mat(MAX_L,MAX_L), mat1(MAX_L,MAX_L),
| l_phi(MAX_L,MAX_L), wavefn
*
common /chars1/ a_name, atom_l
Expand Down
24 changes: 12 additions & 12 deletions sources/DIFFaXsubs/DIFFaX.par
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Expand Up @@ -56,40 +56,40 @@
************************************************************************
*
implicit none
integer*4 MAX_L, MAX_A, MAX_TA, MAX_SP, SADSIZE
integer(kind=4) MAX_L, MAX_A, MAX_TA, MAX_SP, SADSIZE
parameter (MAX_L=20,MAX_A=200,MAX_TA=20,MAX_SP=20001,SADSIZE=256)
integer*4 XP_MAX, RCSV_MAX, MAX_NAM, MAX_BIN
integer(kind=4) XP_MAX, RCSV_MAX, MAX_NAM, MAX_BIN
parameter (XP_MAX=5000, RCSV_MAX=1022, MAX_NAM=31, MAX_BIN=10)
integer*4 FFACT_SIZE, N_SIGMAS
integer(kind=4) FFACT_SIZE, N_SIGMAS
parameter (FFACT_SIZE=201, N_SIGMAS=7)
real*8 inf_width
real(kind=8) inf_width
parameter (inf_width=1.0D4)
integer*4 ip, op, df, sf, dp, sy, sp, sk, sa
integer(kind=4) ip, op, df, sf, dp, sy, sp, sk, sa
parameter (ip=5,op=6,df=2,sf=4,dp=10,sy=11,sp=12,sk=13,sa=14)
integer*4 scrtch
integer(kind=4) scrtch
parameter (scrtch = 3)
integer*4 CLIP
integer(kind=4) CLIP
parameter (CLIP = 14)
integer*4 UNKNOWN
integer(kind=4) UNKNOWN
parameter (UNKNOWN = -1)
* define some useful numerical constants
complex*16 C_ZERO, C_ONE
complex(kind=8) C_ZERO, C_ONE
parameter (C_ZERO = (0.0D0,0.0D0), C_ONE = (1.0D0,0.0D0))
real*8 ZERO, QUARTER, HALF, ONE, TWO, THREE, FOUR, FIVE,
real(kind=8) ZERO, QUARTER, HALF, ONE, TWO, THREE, FOUR, FIVE,
| SIX, EIGHT, TEN, TWELVE, TWENTY, FIFTY, HUNDRED,
| ONE_EIGHTY
parameter (ZERO = 0.0D0, QUARTER = 0.25D0, HALF = 0.5D0,
| ONE = 1.0D0, TWO = 2.0D0, THREE = 3.0D0, FOUR = 4.0D0,
| FIVE = 5.0D0, SIX = 6.0D0, EIGHT = 8.0D0, TEN = 10.0D0,
| TWELVE = 12.0D0, TWENTY = 20.0D0, FIFTY = 50.0D0,
| HUNDRED = 100.0D0, ONE_EIGHTY = 180.0D0)
real*8 eps1, eps2, eps3, eps4, eps5, eps6, eps7, eps8, eps9,
real(kind=8) eps1, eps2, eps3, eps4, eps5, eps6, eps7, eps8, eps9,
| eps10, eps14
parameter (eps1 = 1.0D-1, eps2 = 1.0D-2, eps3 = 1.0D-3,
| eps4 = 1.0D-4, eps5 = 1.0D-5, eps6 = 1.0D-6,
| eps7 = 1.0D-7, eps8 = 1.0D-8, eps9 = 1.0D-9,
| eps10 = 1.0D-10, eps14 = 1.0D-14)
real*8 EIGHTBITS, FIFTEENBITS, SIXTEENBITS
real(kind=8) EIGHTBITS, FIFTEENBITS, SIXTEENBITS
parameter (EIGHTBITS = 256.0D0, FIFTEENBITS = 32768.0D0,
| SIXTEENBITS = 65536.0D0)
*
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