From 37a408c9dd065a6dd3c189b42b4355b69e026481 Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Tue, 14 Sep 2021 09:55:55 +0200 Subject: [PATCH 1/5] Add fortran interface --- org/qmckl_sherman_morrison_woodbury.org | 24 +++++++++++++++++++++++- 1 file changed, 23 insertions(+), 1 deletion(-) diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index b982d50..11369e1 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -1,6 +1,7 @@ #+TITLE: Sherman-Morrison-Woodbury #+SETUPFILE: ../tools/theme.setup #+INCLUDE: ../tools/lib.org +#+STARTUP: content Low- and high-level functions that use the Sherman-Morrison and Woodbury matrix inversion formulas to update the inverse of a @@ -95,7 +96,26 @@ int main() { double* Slater_inv ); #+end_src -*** Source +*** Fortran source + + #+begin_src c :tangle (eval c) :comments org +integer function qmckl_sherman_morrison_f(context, Dim, N_updates, Updates, & + Updates_index, breakdown, Slater_inv) result(info) + use qmckl + implicit none + integer(qmckl_context) , intent(in) :: context + integer*8 , intent(in) :: Dim, N_updates + integer*8 , intent(in) :: Updates_index(N_updates) + real*8 , intent(in) :: breakdown + real*8 , intent(in) :: Updates(N_updates*Dim) + real*8 , intent(inout) :: Slater_inv(Dim*Dim) + info = qmckl_sherman_morrison(context, Dim, N_updates, Updates, & + Updates_index, breakdown, Slater_inv) + ) +end function qmckl_sherman_morrison_f + #+end_src + +*** C source #+begin_src c :tangle (eval c) :comments org #include @@ -168,6 +188,8 @@ qmckl_exit_code qmckl_sherman_morrison_c(const qmckl_context context, :END: #+CALL: generate_c_interface(table=qmckl_sherman_morrison_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + + #+RESULTS: #+CALL: generate_f_interface(table=qmckl_sherman_morrison_args,rettyp=get_value("FRetType"),fname=get_value("Name")) From 51bddd08641b93dee1e68d17848f8dc2fa7daf26 Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Wed, 15 Sep 2021 10:52:00 +0200 Subject: [PATCH 2/5] - Added Fortran- and C-interface blocks in Naive Sherman Morrison section. - Changed the name qmckl_sherman_morrison_c to qmckl_sherman_morrison_c_ to compensate for added '_' by Fortran compiler. --- org/qmckl_sherman_morrison_woodbury.org | 76 +++++++++++++++++-------- 1 file changed, 51 insertions(+), 25 deletions(-) diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index 11369e1..3c8544e 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -86,35 +86,16 @@ int main() { #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_sherman_morrison_c ( + qmckl_exit_code qmckl_sherman_morrison ( const qmckl_context context, const uint64_t Dim, const uint64_t N_updates, const double* Updates, const uint64_t* Updates_index, - const double breakdown, + const double breakdown, double* Slater_inv ); #+end_src -*** Fortran source - - #+begin_src c :tangle (eval c) :comments org -integer function qmckl_sherman_morrison_f(context, Dim, N_updates, Updates, & - Updates_index, breakdown, Slater_inv) result(info) - use qmckl - implicit none - integer(qmckl_context) , intent(in) :: context - integer*8 , intent(in) :: Dim, N_updates - integer*8 , intent(in) :: Updates_index(N_updates) - real*8 , intent(in) :: breakdown - real*8 , intent(in) :: Updates(N_updates*Dim) - real*8 , intent(inout) :: Slater_inv(Dim*Dim) - info = qmckl_sherman_morrison(context, Dim, N_updates, Updates, & - Updates_index, breakdown, Slater_inv) - ) -end function qmckl_sherman_morrison_f - #+end_src - *** C source #+begin_src c :tangle (eval c) :comments org @@ -122,7 +103,7 @@ end function qmckl_sherman_morrison_f #include #include "qmckl.h" -qmckl_exit_code qmckl_sherman_morrison_c(const qmckl_context context, +qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, const uint64_t Dim, const uint64_t N_updates, const double* Updates, @@ -188,11 +169,56 @@ qmckl_exit_code qmckl_sherman_morrison_c(const qmckl_context context, :END: #+CALL: generate_c_interface(table=qmckl_sherman_morrison_args,rettyp=get_value("FRetType"),fname=get_value("Name")) - - #+RESULTS: + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_sherman_morrison & + (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: Dim + integer (c_int64_t) , intent(in) , value :: N_updates + real (c_double ) , intent(in) :: Updates(N_updates*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(N_updates) + real (c_double ) , intent(in) , value :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + + integer(c_int32_t), external :: qmckl_sherman_morrison_c + info = qmckl_sherman_morrison_c & + (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) + + end function qmckl_sherman_morrison + #+end_src + #+CALL: generate_f_interface(table=qmckl_sherman_morrison_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + #+RESULTS: + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_sherman_morrison & + (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) & + bind(C) + + use, intrinsic :: iso_c_binding + import + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) , value :: Dim + integer (c_int64_t) , intent(in) , value :: N_updates + real (c_double ) , intent(in) :: Updates(N_updates*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(N_updates) + real (c_double ) , intent(in) , value :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + + end function qmckl_sherman_morrison + end interface + #+end_src + *** Test :noexport: The tests for the kernels are executed on datasets that are extracted from a run of QMC=Chem on Benzene (21 spin-up/21 spin down electrons) using 329 unique alpha determinants. The tests are run such that the kernels reject the computed inverse whenever the computed intermediate determinants or denominators are smaller than 1e-3. This is the default value in QMC=Chem. The tests will return QMCKL_SUCCESS whenever all the elements of the final matrix $R=S.S^-1 - 1$ are smaller than the given tolerance value of 1e-3, and will return QMCKL_FAILURE if the values are larger than this tolerance value. @@ -235,7 +261,7 @@ double Slater_inv5_2[441] = {-0.054189244668834902, -105.426713929607, -88.45849 // WB3,2+spl: 3,2 double Slater_inv5_3[441] = {-0.054189244668834902, -105.426713929607, -88.458496476283003, 1.5333775291907901, -306.17152423250297, 211.834723659242, 189.348181800731, -164.85602878397, 1001.02895803198, -19.086531171244101, -14.1862411100869, 93.929906236367501, -177.880045125896, -6.7382862272631598, -14.511503830974201, 198.86948709278099, 116.24375034946701, -509.187787693936, -474.82187536023201, 185.49468275501101, -68.704359475869197, 0.066396729468773799, 128.61396390514599, 107.279152808508, -3.2214077352586501, 377.39638500462598, -258.32727230254102, -233.50899542599601, 202.73053181330999, -1222.6711957145401, 23.374193247961198, 17.0231928902612, -115.31992914359, 218.34781344598201, 8.5868800406738099, 17.706454078785399, -244.13052330624399, -142.42769283244499, 622.15335091370196, 579.15535219316803, -228.72024346964599, 85.262861528059901, 0.042977214694503003, -75.818887039648899, -63.4429496117761, 1.89037149893251, -221.440571714557, 152.54192851849001, 136.92110635753301, -119.073716594494, 720.98982202338402, -13.516656591400601, -9.7291496308540406, 67.372278162472895, -128.19425354399101, -4.9638472213270699, -10.200417492010599, 143.31769471617801, 83.615852083439094, -366.86654819753397, -341.426964056759, 133.98241248588599, -50.230799667840699, -0.074440153582489205, 131.003888225851, 110.340015781723, -1.92534262087524, 381.482058581253, -264.51148724341499, -236.035513173862, 204.43864191351099, -1249.3967405711001, 23.404380739562701, 17.427737318703301, -116.737852869633, 221.189913802663, 8.4677080090305399, 17.684126766935599, -247.44394443997601, -145.031902348194, 635.53348480709997, 592.58164589603302, -230.87850923206801, 85.694308069456397, -0.038299262589364599, -74.702005824131604, -63.171412849899497, 1.0859859506457199, -217.148397050222, 150.25957665606299, 134.431598757773, -117.013550651343, 708.34335491195498, -13.4940069422526, -9.5788103819957797, 66.593490547156307, -125.80391712960601, -4.7671091217963504, -10.2632044954116, 140.809682960885, 82.366527572926103, -360.28206877713399, -335.74815599116999, 131.925760239261, -48.660685665615503, -0.060749768867194, 106.92546569584999, 88.790343162838894, -2.6692288353747702, 312.16097467403699, -214.903931604847, -193.215823966269, 167.781122174079, -1018.10641886182, 19.107519450141002, 14.388719322765001, -95.267373183568594, 180.40857560667001, 6.9728512293157801, 14.4102075774752, -201.83015329787199, -117.917199027973, 518.09179195913805, 482.46342773412402, -189.25708821193001, 70.869624357767506, -0.000187411047696029, -11.9846117540694, -9.5726690972884096, 0.23970985157893901, -31.525734707294099, 26.424001662617101, 19.629541977294, -12.8111861333484, 126.186955595279, -0.21994779537689901, -1.75278408990554, 12.699562562401301, -19.050321348645301, 0.28466729039388, -1.07057307471916, 20.675591706275501, 13.1048598424623, -64.121267975873096, -59.394985304548896, 16.918592992744401, -7.70362909966763, 0.00036065684724530402, 12.9068309168011, 12.002712393435401, -0.33194601220397202, 40.326484701927001, -31.878253347415502, -25.170560077575001, 17.9905011861023, -156.05779622500401, 0.28522581276215098, 2.06069522309385, -17.151275363286, 25.397351917205899, 2.08581286823873, 0.91118057859336898, -26.515090998756101, -14.4035822159035, 78.890023885294596, 75.240667711773398, -20.769502289340899, 10.973365712218101, 0.00054214253230406803, -2.29504518628212, -2.1312244512866698, 0.047562978801466302, -10.6318457557031, 3.0591772010668401, 6.6375862982055702, -4.4363733110097296, 16.291945106274301, -0.062929125223047597, -0.16835581689436099, 6.0820271877694996, -5.8351950377758204, 0.35401259185447298, -0.90070453596893996, 6.0382685793059503, 2.4785619931575602, -8.4908203096171402, -8.6197966065449307, 5.8804527059182696, -1.67757738078734, 0.00096800508899916803, -2.4934502646428101, -4.5195305250493698, 0.052900907147883501, -6.5403147654399101, 8.5375829900159896, 4.1350660479474399, -1.63386715634978, 39.5635438458416, -0.11054656518749099, -0.56905231469759199, 10.2311793759502, -8.8014973731182806, -1.42214511908425, -1.9356586876592501, 7.4277556761303396, 2.8985267278915199, -19.981167223464801, -18.310196540769098, 1.3631485584979499, -1.4104996470922699, 0.000167515045034934, 10.6237721447983, 9.6125946891096099, -0.20829092726741699, 28.481388931713699, -22.584157610136199, -17.8392407006579, 11.6781776869203, -110.705963174229, 0.192721307745398, 1.4471736958685699, -11.629464509211299, 19.0388155304672, -0.23390314175395899, 0.62505732559282601, -19.284349111137399, -11.6199046959709, 56.562315732201498, 53.440734762614099, -13.464260193464, 6.5494922727750904, -0.00064712664753083498, 0.51012013976619996, -0.40601608060218902, -0.010304898323864499, -1.9162384482042301, 0.67040773560745603, 1.4195140953666501, 1.89175006728124, 8.4997123797302105, -0.053837688493721801, -0.0081694468687663092, 7.5841687069424202, -3.9864241641726901, 0.82441242748559596, 1.28841942280286, 2.4602644684099202, -0.65833650503714802, -2.93422340475106, -4.7994849299481297, -3.1153746742144999, 0.76509679552570997, -0.00094253467883977896, 4.5884404541075803, 2.5577714145483599, -0.100362327319965, 18.711173319888399, -7.5191542625802104, -11.814804467633101, 7.51205003788884, -36.605280961279099, 0.11460812693040601, 0.498461399643222, -10.903564320961401, 13.2948947844546, -0.64349351510306596, 1.9974412451213299, -11.727821769419799, -4.9603602940684901, 17.916362650168399, 17.291804112001799, -7.9761250950845, 3.6407278735208699, -0.000183321670183587, 6.4691421816769399, 6.0512576241625498, -0.15162968127745899, 23.395366108183801, -14.5381852262701, -14.606223833564799, 10.199271998597199, -73.975176230999594, 0.109352036334604, 0.939662287060122, -5.0493506777824901, 12.432450504307001, 0.66340082972807302, 0.89171490853171798, -14.301193838340501, -7.1767924210601599, 37.417730343433, 34.621199008384998, -12.2257905481279, 5.0337643040644098, 0.00077853683475417402, -4.0437466042030499, -3.2232682351578399, 0.038202731665628202, -12.153196028398099, 6.5027616010011799, 7.2973627140258399, -12.054113026894999, 23.6623418919025, 0.0029087480524890102, -0.465988240269751, -5.8215678299339997, -0.92982871489462304, 0.72875377435640498, -1.76856112702097, 3.9100682853776498, 4.3638012685037904, -12.532035664209801, -10.8596693966264, 12.5729914998231, -1.17795314966104, -0.00047116201805309901, 2.7712702890005598, 1.4259517039641101, -0.060855532638316702, 9.8783846948200704, -5.3156162802238898, -6.24217543532784, 4.0955113938692902, -22.6133771249789, 0.0576846298115802, 0.37261538596098298, -5.69311024324454, 6.6165547759347501, -0.31572322723037299, 1.2076815066994999, -7.13883450856141, -3.0036796657518701, 12.888731168100399, 10.144844547714699, -3.4202567509716602, 2.2424073656324301, 0.00046719815518450402, -6.1786048720593501, -4.9366254575058903, 0.121293000821164, -13.5354546658637, 11.122151465656, 8.2996176249675795, -7.8492497139147304, 53.792699096533298, -0.056207389907105297, -0.72284563910330601, -0.034988476570927102, -5.8914910450597402, -0.57259031868870103, -1.3110690999933601, 8.9888650972260002, 6.8430482968640902, -26.406527264610599, -25.8419474444987, 8.95444342115516, -4.1168180484580699, 0.00068908057573134802, -2.0076563509740999, -3.65231424825159, 0.042894239647239998, -9.7520285174303201, 7.9819862061298199, 6.2214414143151, -1.1841920217922099, 31.911005041941699, -0.080053013664620296, -0.54185675163812796, 8.0781654837979193, -9.3493294125201594, -1.24083642122091, -1.6208022544009499, 8.8607449463367196, 2.3445831189331501, -16.218420387174199, -15.8119148955707, 1.7389982134136399, -1.0509978817476, -3.48584361237575e-05, 0.61330220442703598, 2.33052219623813, -0.0057796507046079101, 5.3801162861110896, -1.7460100802854299, -3.4260231079769401, 1.85323155008146, -1.34565392401789, 0.0020702237459098, 0.147768044797361, -0.43649104760725999, 0.997972495465969, 0.056933085588242997, 0.0077486424610570597, -0.89070134502194598, -0.68148789029708001, 0.89518325797891696, 0.16523545732706499, -2.8298454160600501, 0.26096748561569599, -3.9951230141139501e-05, 2.6625953366596802, 0.159171360187916, -0.0080654609832386693, 14.485659114429501, 0.26188806209423798, -8.9564367313419204, 9.5170929366304993, 3.6594343436186199, 0.017879567938259198, 0.0042052494877241001, -1.4377710841437801, 5.8763150360799203, 0.47441391996743998, -0.014783250610591801, -7.06163381200634, -2.9885184999935599, -1.42889911045556, -2.4433038426403901, -9.8958894810457991, 0.55194555716779503, -5.7250805560848302e-05, 0.98372766353792995, 3.2392588139392098, -0.0119630481344816, 0.14153713576169, -2.73924503033615, 0.060309030316031902, 2.34167965625057, -3.8604817562043001, 0.012593073725828199, 0.22349082635471901, -0.35749918018293803, 2.0835157939561699, 0.13368765195851301, 0.0515445449292352, -2.95655438325227, -1.09680637412728, 2.2418386652533302, 1.2169977713442901, -1.20005576483735, 0.48385142427875799}; -rc = qmckl_sherman_morrison_c(context, Dim, N_updates1, Updates1, Updates_index1, breakdown, Slater_inv1); +rc = qmckl_sherman_morrison(context, Dim, N_updates1, Updates1, Updates_index1, breakdown, Slater_inv1); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; From c9e6bcdab16ccec9b120005432d5928a9fa2bd80 Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Thu, 16 Sep 2021 13:44:12 +0200 Subject: [PATCH 3/5] Almost done with fixing interfaces. --- org/qmckl_mykernel.org | 130 ++++++++++++++ org/qmckl_sherman_morrison_woodbury.org | 217 +++++++++++++++++------- org/table_of_contents | 1 + 3 files changed, 282 insertions(+), 66 deletions(-) create mode 100644 org/qmckl_mykernel.org diff --git a/org/qmckl_mykernel.org b/org/qmckl_mykernel.org new file mode 100644 index 0000000..9c807f0 --- /dev/null +++ b/org/qmckl_mykernel.org @@ -0,0 +1,130 @@ +#+TITLE: My Kernel +#+SETUPFILE: ../tools/theme.setup +#+INCLUDE: ../tools/lib.org +#+STARTUP: content + +* Headers + #+begin_src elisp :noexport :results none :exports none +(org-babel-lob-ingest "../tools/lib.org") +#+end_src + + #+begin_src c :comments link :tangle (eval c_test) :noweb yes +#include "qmckl.h" +#include "assert.h" +#ifdef HAVE_CONFIG_H +#include "config.h" +#endif +#include + +int main() { + qmckl_context context; + context = qmckl_context_create(); + qmckl_exit_code rc; + #+end_src + +* My Kernel + +** ~qmckl_mykernel~ + :PROPERTIES: + :Name: qmckl_mykernel + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+NAME: qmckl_mykernel_args + | qmckl_context | context | in | Global state | + | int64_t | myarg1 | in | The only input argument | + +*** Requirements + + * ~context~ is not ~QMCKL_NULL_CONTEXT~ + +*** C header + + #+CALL: generate_c_header(table=qmckl_mykernel_args,rettyp=get_value("CRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src c :tangle (eval h_func) :comments org + qmckl_exit_code qmckl_mykernel(const qmckl_context context, + const int64_t* myarg1); + #+end_src + +*** C source + + #+begin_src c :tangle (eval c) :comments org + #include + #include + #include "qmckl.h" + + qmckl_exit_code qmckl_mykernel_c_(const qmckl_context context, + const int64_t* myarg1) { + + printf("Hello from qmckl_mykernel_c_\n"); + printf("Value of argument 'myarg1' from within 'qmckl_mykernel_c_' is: %i\n", *myarg1); + return QMCKL_SUCCESS; +} + #+end_src + +** C interface :noexport: + :PROPERTIES: + :Name: qmckl_mykernel + :CRetType: qmckl_exit_code + :FRetType: qmckl_exit_code + :END: + + #+CALL: generate_c_interface(table=qmckl_mykernel_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_mykernel(context, myarg1) bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: myarg1 + integer(c_int32_t) , external :: qmckl_mykernel_c + + write(*,*) "Hello from Fortran wrapper-function 'qmckl_mykernel'" + write(*,*) "Value of argument 'myarg1' from within 'qmckl_mykernel' before call to C-function 'qmckl_mykernel_c' is: ", myarg1 + info = qmckl_mykernel_c(context, myarg1) + write(*,*) "Value of argument 'myarg1' from within 'qmckl_mykernel' after call to C-function 'qmckl_mykernel_c' is: ", myarg1 + + end function qmckl_mykernel + #+end_src + + #+CALL: generate_f_interface(table=qmckl_mykernel_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + + #+RESULTS: + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_mykernel(context, myarg1) bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: myarg1 + end function qmckl_mykernel + end interface + #+end_src + +*** Test :noexport: + + #+begin_src c :tangle (eval c_test) + const int64_t arg1 = 10; + const int64_t* arg1p = &arg1; + printf("Value of arg1 before passing to 'qmckl_mykernel': %i\n", arg1); + rc = qmckl_mykernel(context, arg1p); + assert(rc == QMCKL_SUCCESS); + #+end_src + +* End of files + + #+begin_src c :comments link :tangle (eval c_test) + assert (qmckl_context_destroy(context) == QMCKL_SUCCESS); + return 0; + } + #+end_src + +# -*- mode: org -*- +# vim: syntax=c diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index 3c8544e..256affd 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -86,14 +86,14 @@ int main() { #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_sherman_morrison ( + qmckl_exit_code qmckl_sherman_morrison( const qmckl_context context, - const uint64_t Dim, - const uint64_t N_updates, + const uint64_t* Dim_p, + const uint64_t* N_updates_p, const double* Updates, const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv ); + const double* breakdown_p, + double* Slater_inv); #+end_src *** C source @@ -104,15 +104,15 @@ int main() { #include "qmckl.h" qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, - const uint64_t Dim, - const uint64_t N_updates, + const uint64_t* Dim_p, + const uint64_t* N_updates_p, const double* Updates, const uint64_t* Updates_index, - const double breakdown, - double * Slater_inv) { -// #ifdef DEBUG -// std::cerr << "Called qmckl_sherman_morrison with " << N_updates << " updates" << std::endl; -// #endif + const double* breakdown_p, + double* Slater_inv) { + const uint64_t Dim = *Dim_p; + const uint64_t N_updates = *N_updates_p; + const double breakdown = *breakdown_p; double C[Dim]; double D[Dim]; @@ -180,11 +180,11 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, implicit none integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: Dim - integer (c_int64_t) , intent(in) , value :: N_updates + integer (c_int64_t) , intent(in) :: Dim + integer (c_int64_t) , intent(in) :: N_updates real (c_double ) , intent(in) :: Updates(N_updates*Dim) integer (c_int64_t) , intent(in) :: Updates_index(N_updates) - real (c_double ) , intent(in) , value :: breakdown + real (c_double ) , intent(in) :: breakdown real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) integer(c_int32_t), external :: qmckl_sherman_morrison_c @@ -208,11 +208,11 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, implicit none integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) , value :: Dim - integer (c_int64_t) , intent(in) , value :: N_updates + integer (c_int64_t) , intent(in) :: Dim + integer (c_int64_t) , intent(in) :: N_updates real (c_double ) , intent(in) :: Updates(N_updates*Dim) integer (c_int64_t) , intent(in) :: Updates_index(N_updates) - real (c_double ) , intent(in) , value :: breakdown + real (c_double ) , intent(in) :: breakdown real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) end function qmckl_sherman_morrison @@ -225,7 +225,10 @@ The tests for the kernels are executed on datasets that are extracted from a run #+begin_src c :tangle (eval c_test) const uint64_t Dim = 21; +const uint64_t* Dim_p = &Dim; +const uint64_t* N_updates_p = NULL; const double breakdown = 1e-3; +const double* breakdown_p = &breakdown; const double tolerance = 1e-3; double res[441]; @@ -261,7 +264,8 @@ double Slater_inv5_2[441] = {-0.054189244668834902, -105.426713929607, -88.45849 // WB3,2+spl: 3,2 double Slater_inv5_3[441] = {-0.054189244668834902, -105.426713929607, -88.458496476283003, 1.5333775291907901, -306.17152423250297, 211.834723659242, 189.348181800731, -164.85602878397, 1001.02895803198, -19.086531171244101, -14.1862411100869, 93.929906236367501, -177.880045125896, -6.7382862272631598, -14.511503830974201, 198.86948709278099, 116.24375034946701, -509.187787693936, -474.82187536023201, 185.49468275501101, -68.704359475869197, 0.066396729468773799, 128.61396390514599, 107.279152808508, -3.2214077352586501, 377.39638500462598, -258.32727230254102, -233.50899542599601, 202.73053181330999, -1222.6711957145401, 23.374193247961198, 17.0231928902612, -115.31992914359, 218.34781344598201, 8.5868800406738099, 17.706454078785399, -244.13052330624399, -142.42769283244499, 622.15335091370196, 579.15535219316803, -228.72024346964599, 85.262861528059901, 0.042977214694503003, -75.818887039648899, -63.4429496117761, 1.89037149893251, -221.440571714557, 152.54192851849001, 136.92110635753301, -119.073716594494, 720.98982202338402, -13.516656591400601, -9.7291496308540406, 67.372278162472895, -128.19425354399101, -4.9638472213270699, -10.200417492010599, 143.31769471617801, 83.615852083439094, -366.86654819753397, -341.426964056759, 133.98241248588599, -50.230799667840699, -0.074440153582489205, 131.003888225851, 110.340015781723, -1.92534262087524, 381.482058581253, -264.51148724341499, -236.035513173862, 204.43864191351099, -1249.3967405711001, 23.404380739562701, 17.427737318703301, -116.737852869633, 221.189913802663, 8.4677080090305399, 17.684126766935599, -247.44394443997601, -145.031902348194, 635.53348480709997, 592.58164589603302, -230.87850923206801, 85.694308069456397, -0.038299262589364599, -74.702005824131604, -63.171412849899497, 1.0859859506457199, -217.148397050222, 150.25957665606299, 134.431598757773, -117.013550651343, 708.34335491195498, -13.4940069422526, -9.5788103819957797, 66.593490547156307, -125.80391712960601, -4.7671091217963504, -10.2632044954116, 140.809682960885, 82.366527572926103, -360.28206877713399, -335.74815599116999, 131.925760239261, -48.660685665615503, -0.060749768867194, 106.92546569584999, 88.790343162838894, -2.6692288353747702, 312.16097467403699, -214.903931604847, -193.215823966269, 167.781122174079, -1018.10641886182, 19.107519450141002, 14.388719322765001, -95.267373183568594, 180.40857560667001, 6.9728512293157801, 14.4102075774752, -201.83015329787199, -117.917199027973, 518.09179195913805, 482.46342773412402, -189.25708821193001, 70.869624357767506, -0.000187411047696029, -11.9846117540694, -9.5726690972884096, 0.23970985157893901, -31.525734707294099, 26.424001662617101, 19.629541977294, -12.8111861333484, 126.186955595279, -0.21994779537689901, -1.75278408990554, 12.699562562401301, -19.050321348645301, 0.28466729039388, -1.07057307471916, 20.675591706275501, 13.1048598424623, -64.121267975873096, -59.394985304548896, 16.918592992744401, -7.70362909966763, 0.00036065684724530402, 12.9068309168011, 12.002712393435401, -0.33194601220397202, 40.326484701927001, -31.878253347415502, -25.170560077575001, 17.9905011861023, -156.05779622500401, 0.28522581276215098, 2.06069522309385, -17.151275363286, 25.397351917205899, 2.08581286823873, 0.91118057859336898, -26.515090998756101, -14.4035822159035, 78.890023885294596, 75.240667711773398, -20.769502289340899, 10.973365712218101, 0.00054214253230406803, -2.29504518628212, -2.1312244512866698, 0.047562978801466302, -10.6318457557031, 3.0591772010668401, 6.6375862982055702, -4.4363733110097296, 16.291945106274301, -0.062929125223047597, -0.16835581689436099, 6.0820271877694996, -5.8351950377758204, 0.35401259185447298, -0.90070453596893996, 6.0382685793059503, 2.4785619931575602, -8.4908203096171402, -8.6197966065449307, 5.8804527059182696, -1.67757738078734, 0.00096800508899916803, -2.4934502646428101, -4.5195305250493698, 0.052900907147883501, -6.5403147654399101, 8.5375829900159896, 4.1350660479474399, -1.63386715634978, 39.5635438458416, -0.11054656518749099, -0.56905231469759199, 10.2311793759502, -8.8014973731182806, -1.42214511908425, -1.9356586876592501, 7.4277556761303396, 2.8985267278915199, -19.981167223464801, -18.310196540769098, 1.3631485584979499, -1.4104996470922699, 0.000167515045034934, 10.6237721447983, 9.6125946891096099, -0.20829092726741699, 28.481388931713699, -22.584157610136199, -17.8392407006579, 11.6781776869203, -110.705963174229, 0.192721307745398, 1.4471736958685699, -11.629464509211299, 19.0388155304672, -0.23390314175395899, 0.62505732559282601, -19.284349111137399, -11.6199046959709, 56.562315732201498, 53.440734762614099, -13.464260193464, 6.5494922727750904, -0.00064712664753083498, 0.51012013976619996, -0.40601608060218902, -0.010304898323864499, -1.9162384482042301, 0.67040773560745603, 1.4195140953666501, 1.89175006728124, 8.4997123797302105, -0.053837688493721801, -0.0081694468687663092, 7.5841687069424202, -3.9864241641726901, 0.82441242748559596, 1.28841942280286, 2.4602644684099202, -0.65833650503714802, -2.93422340475106, -4.7994849299481297, -3.1153746742144999, 0.76509679552570997, -0.00094253467883977896, 4.5884404541075803, 2.5577714145483599, -0.100362327319965, 18.711173319888399, -7.5191542625802104, -11.814804467633101, 7.51205003788884, -36.605280961279099, 0.11460812693040601, 0.498461399643222, -10.903564320961401, 13.2948947844546, -0.64349351510306596, 1.9974412451213299, -11.727821769419799, -4.9603602940684901, 17.916362650168399, 17.291804112001799, -7.9761250950845, 3.6407278735208699, -0.000183321670183587, 6.4691421816769399, 6.0512576241625498, -0.15162968127745899, 23.395366108183801, -14.5381852262701, -14.606223833564799, 10.199271998597199, -73.975176230999594, 0.109352036334604, 0.939662287060122, -5.0493506777824901, 12.432450504307001, 0.66340082972807302, 0.89171490853171798, -14.301193838340501, -7.1767924210601599, 37.417730343433, 34.621199008384998, -12.2257905481279, 5.0337643040644098, 0.00077853683475417402, -4.0437466042030499, -3.2232682351578399, 0.038202731665628202, -12.153196028398099, 6.5027616010011799, 7.2973627140258399, -12.054113026894999, 23.6623418919025, 0.0029087480524890102, -0.465988240269751, -5.8215678299339997, -0.92982871489462304, 0.72875377435640498, -1.76856112702097, 3.9100682853776498, 4.3638012685037904, -12.532035664209801, -10.8596693966264, 12.5729914998231, -1.17795314966104, -0.00047116201805309901, 2.7712702890005598, 1.4259517039641101, -0.060855532638316702, 9.8783846948200704, -5.3156162802238898, -6.24217543532784, 4.0955113938692902, -22.6133771249789, 0.0576846298115802, 0.37261538596098298, -5.69311024324454, 6.6165547759347501, -0.31572322723037299, 1.2076815066994999, -7.13883450856141, -3.0036796657518701, 12.888731168100399, 10.144844547714699, -3.4202567509716602, 2.2424073656324301, 0.00046719815518450402, -6.1786048720593501, -4.9366254575058903, 0.121293000821164, -13.5354546658637, 11.122151465656, 8.2996176249675795, -7.8492497139147304, 53.792699096533298, -0.056207389907105297, -0.72284563910330601, -0.034988476570927102, -5.8914910450597402, -0.57259031868870103, -1.3110690999933601, 8.9888650972260002, 6.8430482968640902, -26.406527264610599, -25.8419474444987, 8.95444342115516, -4.1168180484580699, 0.00068908057573134802, -2.0076563509740999, -3.65231424825159, 0.042894239647239998, -9.7520285174303201, 7.9819862061298199, 6.2214414143151, -1.1841920217922099, 31.911005041941699, -0.080053013664620296, -0.54185675163812796, 8.0781654837979193, -9.3493294125201594, -1.24083642122091, -1.6208022544009499, 8.8607449463367196, 2.3445831189331501, -16.218420387174199, -15.8119148955707, 1.7389982134136399, -1.0509978817476, -3.48584361237575e-05, 0.61330220442703598, 2.33052219623813, -0.0057796507046079101, 5.3801162861110896, -1.7460100802854299, -3.4260231079769401, 1.85323155008146, -1.34565392401789, 0.0020702237459098, 0.147768044797361, -0.43649104760725999, 0.997972495465969, 0.056933085588242997, 0.0077486424610570597, -0.89070134502194598, -0.68148789029708001, 0.89518325797891696, 0.16523545732706499, -2.8298454160600501, 0.26096748561569599, -3.9951230141139501e-05, 2.6625953366596802, 0.159171360187916, -0.0080654609832386693, 14.485659114429501, 0.26188806209423798, -8.9564367313419204, 9.5170929366304993, 3.6594343436186199, 0.017879567938259198, 0.0042052494877241001, -1.4377710841437801, 5.8763150360799203, 0.47441391996743998, -0.014783250610591801, -7.06163381200634, -2.9885184999935599, -1.42889911045556, -2.4433038426403901, -9.8958894810457991, 0.55194555716779503, -5.7250805560848302e-05, 0.98372766353792995, 3.2392588139392098, -0.0119630481344816, 0.14153713576169, -2.73924503033615, 0.060309030316031902, 2.34167965625057, -3.8604817562043001, 0.012593073725828199, 0.22349082635471901, -0.35749918018293803, 2.0835157939561699, 0.13368765195851301, 0.0515445449292352, -2.95655438325227, -1.09680637412728, 2.2418386652533302, 1.2169977713442901, -1.20005576483735, 0.48385142427875799}; -rc = qmckl_sherman_morrison(context, Dim, N_updates1, Updates1, Updates_index1, breakdown, Slater_inv1); +N_updates_p = &N_updates1; +rc = qmckl_sherman_morrison(context, Dim_p, N_updates_p, Updates1, Updates_index1, breakdown_p, Slater_inv1); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; @@ -330,13 +334,13 @@ assert(rc == QMCKL_SUCCESS); #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_woodbury_2_c ( + qmckl_exit_code qmckl_woodbury_2( const qmckl_context context, - const uint64_t Dim, + const uint64_t* Dim_p, const double* Updates, const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv ); + const double* breakdown_p, + double* Slater_inv); #+end_src *** Source @@ -346,20 +350,20 @@ assert(rc == QMCKL_SUCCESS); #include #include "qmckl.h" -qmckl_exit_code qmckl_woodbury_2_c(const qmckl_context context, - const uint64_t Dim, +qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, + const uint64_t* Dim_p, const double* Updates, const uint64_t* Updates_index, - const double breakdown, + const double* breakdown_p, double * Slater_inv) { /* C := S^{-1} * U, dim x 2 B := 1 + V * C, 2 x 2 D := V * S^{-1}, 2 x dim ,*/ -// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl. -// std::cerr << "Called Woodbury 2x2 kernel" << std::endl; -// #endif + + const uint64_t Dim = *Dim_p; + const double breakdown = *breakdown_p; const uint64_t row1 = (Updates_index[0] - 1); const uint64_t row2 = (Updates_index[1] - 1); @@ -430,12 +434,57 @@ qmckl_exit_code qmckl_woodbury_2_c(const qmckl_context context, #+CALL: generate_c_interface(table=qmckl_woodbury_2_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_woodbury_2 & + (context, Dim, Updates, Updates_index, breakdown, Slater_inv) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: Dim + real (c_double ) , intent(in) :: Updates(2*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(2) + real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + + integer(c_int32_t), external :: qmckl_woodbury_2_c + info = qmckl_woodbury_2_c & + (context, Dim, Updates, Updates_index, breakdown, Slater_inv) + + end function qmckl_woodbury_2 + #+end_src + #+CALL: generate_f_interface(table=qmckl_woodbury_2_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + #+RESULTS: + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_woodbury_2 & + (context, Dim, Updates, Updates_index, breakdown, Slater_inv) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: Dim + real (c_double ) , intent(in) :: Updates(2*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(2) + real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + + end function qmckl_woodbury_2 + end interface + #+end_src + *** Test :noexport: #+begin_src c :tangle (eval c_test) -rc = qmckl_woodbury_2_c(context, Dim, Updates2, Updates_index2, breakdown, Slater_inv2); + +rc = qmckl_woodbury_2(context, Dim_p, Updates2, Updates_index2, breakdown_p, Slater_inv2); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; @@ -498,13 +547,13 @@ assert(rc == QMCKL_SUCCESS); #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_woodbury_3_c ( + qmckl_exit_code qmckl_woodbury_3( const qmckl_context context, - const uint64_t Dim, + const uint64_t* Dim_p, const double* Updates, const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv ); + const double* breakdown_p, + double* Slater_inv); #+end_src *** Source @@ -514,20 +563,20 @@ assert(rc == QMCKL_SUCCESS); #include #include "qmckl.h" -qmckl_exit_code qmckl_woodbury_3_c(const qmckl_context context, - const uint64_t Dim, +qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, + const uint64_t* Dim_p, const double* Updates, const uint64_t* Updates_index, - const double breakdown, + const double* breakdown_p, double * Slater_inv) { /* C := S^{-1} * U, dim x 3 B := 1 + V * C, 3 x 3 D := V * S^{-1}, 3 x dim ,*/ -// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl. -// std::cerr << "Called Woodbury 3x3 kernel" << std::endl; -// #endif + + const uint64_t Dim = *Dim_p; + const double breakdown = *breakdown_p; const uint64_t row1 = (Updates_index[0] - 1); const uint64_t row2 = (Updates_index[1] - 1); @@ -597,7 +646,6 @@ qmckl_exit_code qmckl_woodbury_3_c(const qmckl_context context, return QMCKL_SUCCESS; } - #+end_src *** Performance... @@ -614,12 +662,56 @@ qmckl_exit_code qmckl_woodbury_3_c(const qmckl_context context, #+CALL: generate_c_interface(table=qmckl_woodbury_3_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_woodbury_3 & + (context, Dim, Updates, Updates_index, breakdown, Slater_inv) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: Dim + real (c_double ) , intent(in) :: Updates(3*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(3) + real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + + integer(c_int32_t), external :: qmckl_woodbury_3_c + info = qmckl_woodbury_3_c & + (context, Dim, Updates, Updates_index, breakdown, Slater_inv) + + end function qmckl_woodbury_3 + #+end_src + #+CALL: generate_f_interface(table=qmckl_woodbury_3_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + #+RESULTS: + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_woodbury_3 & + (context, Dim, Updates, Updates_index, breakdown, Slater_inv) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: Dim + real (c_double ) , intent(in) :: Updates(3*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(3) + real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + + end function qmckl_woodbury_3 + end interface + #+end_src + *** Test :noexport: #+begin_src c :tangle (eval c_test) -rc = qmckl_woodbury_3_c(context, Dim, Updates3, Updates_index3, breakdown, Slater_inv3_1); +rc = qmckl_woodbury_3(context, Dim_p, Updates3, Updates_index3, breakdown_p, Slater_inv3_1); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; @@ -687,14 +779,14 @@ assert(rc == QMCKL_SUCCESS); #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_sherman_morrison_splitting_c ( + qmckl_exit_code qmckl_sherman_morrison_splitting( const qmckl_context context, - const uint64_t Dim, - const uint64_t N_updates, + const uint64_t* Dim, + const uint64_t* N_updates, const double* Updates, const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv ); + const double* breakdown, + double* Slater_inv); #+end_src *** Source @@ -703,26 +795,23 @@ assert(rc == QMCKL_SUCCESS); #include #include "qmckl.h" -qmckl_exit_code qmckl_sherman_morrison_splitting_c(const qmckl_context context, - const uint64_t Dim, - const uint64_t N_updates, +qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, + const uint64_t* Dim, + const uint64_t* N_updates, const double* Updates, const uint64_t* Updates_index, - const double breakdown, + const double* breakdown, double * Slater_inv) { -// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl. -// std::cerr << "Called qmckl_sherman_morrison_splitting with " << N_updates << " updates" << std::endl; -// #endif - - double later_updates[Dim * N_updates]; - uint64_t later_index[N_updates]; + + double later_updates[*Dim * *N_updates]; + uint64_t later_index[*N_updates]; uint64_t later = 0; - (void) qmckl_slagel_splitting_c(Dim, N_updates, Updates, Updates_index, - breakdown, Slater_inv, later_updates, later_index, &later); + (void) qmckl_slagel_splitting_c(*Dim, *N_updates, Updates, Updates_index, + *breakdown, Slater_inv, later_updates, later_index, &later); if (later > 0) { - (void) qmckl_sherman_morrison_splitting_c(context, Dim, later, + (void) qmckl_sherman_morrison_splitting_c_(context, Dim, later, later_updates, later_index, breakdown, Slater_inv); } @@ -835,10 +924,6 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context, const uint64_t* Updates_index, const double breakdown, double * Slater_inv) { -// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl. -// std::cerr << "Called qmckl_sherman_morrison_woodbury_3 with " << N_updates -// << " updates" << std::endl; -// #endif qmckl_exit_code rc; @@ -855,7 +940,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context, for (uint64_t i = 0; i < n_of_3blocks; i++) { const double *Updates_3block = &Updates[i * length_3block]; const uint64_t *Updates_index_3block = &Updates_index[i * 3]; - rc = qmckl_woodbury_3_c(context, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv); + rc = qmckl_woodbury_3_c_(context, &Dim, Updates_3block, Updates_index_3block, &breakdown, Slater_inv); if (rc != 0) { // Send the entire block to slagel_splitting uint64_t l = 0; rc = qmckl_slagel_splitting_c(Dim, 3, Updates_3block, Updates_index_3block, @@ -868,7 +953,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context, if (remainder == 2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel const double *Updates_2block = &Updates[n_of_3blocks * length_3block]; const uint64_t *Updates_index_2block = &Updates_index[3 * n_of_3blocks]; - rc = qmckl_woodbury_2_c(context, Dim, Updates_2block, Updates_index_2block, breakdown, Slater_inv); + rc = qmckl_woodbury_2_c_(context, &Dim, Updates_2block, Updates_index_2block, &breakdown, Slater_inv); if (rc != 0) { // Send the entire block to slagel_splitting uint64_t l = 0; (void) qmckl_slagel_splitting_c(Dim, 2, Updates_2block, Updates_index_2block, diff --git a/org/table_of_contents b/org/table_of_contents index dfc6f52..7aa7dc6 100644 --- a/org/table_of_contents +++ b/org/table_of_contents @@ -7,6 +7,7 @@ qmckl_nucleus.org qmckl_electron.org qmckl_ao.org qmckl_jastrow.org +qmckl_mykernel.org qmckl_sherman_morrison_woodbury.org qmckl_distance.org qmckl_utils.org From 908e52b855a0a94c6e793ea4ddf7ae3abac1565a Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Thu, 16 Sep 2021 17:24:19 +0200 Subject: [PATCH 4/5] All Fortran interfaces to C/C++ added and tested. Library and tests compile smoothly. --- org/qmckl_mykernel.org | 130 ------------------------ org/qmckl_sherman_morrison_woodbury.org | 130 +++++++++++++++++++++--- org/table_of_contents | 1 - 3 files changed, 115 insertions(+), 146 deletions(-) delete mode 100644 org/qmckl_mykernel.org diff --git a/org/qmckl_mykernel.org b/org/qmckl_mykernel.org deleted file mode 100644 index 9c807f0..0000000 --- a/org/qmckl_mykernel.org +++ /dev/null @@ -1,130 +0,0 @@ -#+TITLE: My Kernel -#+SETUPFILE: ../tools/theme.setup -#+INCLUDE: ../tools/lib.org -#+STARTUP: content - -* Headers - #+begin_src elisp :noexport :results none :exports none -(org-babel-lob-ingest "../tools/lib.org") -#+end_src - - #+begin_src c :comments link :tangle (eval c_test) :noweb yes -#include "qmckl.h" -#include "assert.h" -#ifdef HAVE_CONFIG_H -#include "config.h" -#endif -#include - -int main() { - qmckl_context context; - context = qmckl_context_create(); - qmckl_exit_code rc; - #+end_src - -* My Kernel - -** ~qmckl_mykernel~ - :PROPERTIES: - :Name: qmckl_mykernel - :CRetType: qmckl_exit_code - :FRetType: qmckl_exit_code - :END: - - #+NAME: qmckl_mykernel_args - | qmckl_context | context | in | Global state | - | int64_t | myarg1 | in | The only input argument | - -*** Requirements - - * ~context~ is not ~QMCKL_NULL_CONTEXT~ - -*** C header - - #+CALL: generate_c_header(table=qmckl_mykernel_args,rettyp=get_value("CRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_mykernel(const qmckl_context context, - const int64_t* myarg1); - #+end_src - -*** C source - - #+begin_src c :tangle (eval c) :comments org - #include - #include - #include "qmckl.h" - - qmckl_exit_code qmckl_mykernel_c_(const qmckl_context context, - const int64_t* myarg1) { - - printf("Hello from qmckl_mykernel_c_\n"); - printf("Value of argument 'myarg1' from within 'qmckl_mykernel_c_' is: %i\n", *myarg1); - return QMCKL_SUCCESS; -} - #+end_src - -** C interface :noexport: - :PROPERTIES: - :Name: qmckl_mykernel - :CRetType: qmckl_exit_code - :FRetType: qmckl_exit_code - :END: - - #+CALL: generate_c_interface(table=qmckl_mykernel_args,rettyp=get_value("FRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval f) :comments org :exports none - integer(c_int32_t) function qmckl_mykernel(context, myarg1) bind(C) result(info) - - use, intrinsic :: iso_c_binding - implicit none - - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: myarg1 - integer(c_int32_t) , external :: qmckl_mykernel_c - - write(*,*) "Hello from Fortran wrapper-function 'qmckl_mykernel'" - write(*,*) "Value of argument 'myarg1' from within 'qmckl_mykernel' before call to C-function 'qmckl_mykernel_c' is: ", myarg1 - info = qmckl_mykernel_c(context, myarg1) - write(*,*) "Value of argument 'myarg1' from within 'qmckl_mykernel' after call to C-function 'qmckl_mykernel_c' is: ", myarg1 - - end function qmckl_mykernel - #+end_src - - #+CALL: generate_f_interface(table=qmckl_mykernel_args,rettyp=get_value("FRetType"),fname=get_value("Name")) - - #+RESULTS: - #+begin_src f90 :tangle (eval fh_func) :comments org :exports none - interface - integer(c_int32_t) function qmckl_mykernel(context, myarg1) bind(C) - use, intrinsic :: iso_c_binding - import - implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: myarg1 - end function qmckl_mykernel - end interface - #+end_src - -*** Test :noexport: - - #+begin_src c :tangle (eval c_test) - const int64_t arg1 = 10; - const int64_t* arg1p = &arg1; - printf("Value of arg1 before passing to 'qmckl_mykernel': %i\n", arg1); - rc = qmckl_mykernel(context, arg1p); - assert(rc == QMCKL_SUCCESS); - #+end_src - -* End of files - - #+begin_src c :comments link :tangle (eval c_test) - assert (qmckl_context_destroy(context) == QMCKL_SUCCESS); - return 0; - } - #+end_src - -# -*- mode: org -*- -# vim: syntax=c diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index 256affd..ad34d60 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -811,7 +811,7 @@ qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, *breakdown, Slater_inv, later_updates, later_index, &later); if (later > 0) { - (void) qmckl_sherman_morrison_splitting_c_(context, Dim, later, + (void) qmckl_sherman_morrison_splitting_c_(context, Dim, &later, later_updates, later_index, breakdown, Slater_inv); } @@ -833,12 +833,59 @@ qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, #+CALL: generate_c_interface(table=qmckl_sherman_morrison_splitting_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_sherman_morrison_splitting & + (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: Dim + integer (c_int64_t) , intent(in) :: N_updates + real (c_double ) , intent(in) :: Updates(N_updates*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(N_updates) + real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + + integer(c_int32_t), external :: qmckl_sherman_morrison_splitting_c + info = qmckl_sherman_morrison_splitting_c & + (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) + + end function qmckl_sherman_morrison_splitting + #+end_src + #+CALL: generate_f_interface(table=qmckl_sherman_morrison_splitting_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + #+RESULTS: + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_sherman_morrison_splitting & + (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: Dim + integer (c_int64_t) , intent(in) :: N_updates + real (c_double ) , intent(in) :: Updates(N_updates*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(N_updates) + real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + + end function qmckl_sherman_morrison_splitting + end interface + #+end_src + *** Test :noexport: #+begin_src c :tangle (eval c_test) -rc = qmckl_sherman_morrison_splitting_c(context, Dim, N_updates3, Updates3, Updates_index3, breakdown, Slater_inv3_2); +N_updates_p = &N_updates3; +rc = qmckl_sherman_morrison_splitting(context, Dim_p, N_updates_p, Updates3, Updates_index3, breakdown_p, Slater_inv3_2); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; @@ -901,14 +948,14 @@ assert(rc == QMCKL_SUCCESS); #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org - qmckl_exit_code qmckl_sherman_morrison_smw32s_c ( + qmckl_exit_code qmckl_sherman_morrison_smw32s( const qmckl_context context, - const uint64_t Dim, - const uint64_t N_updates, + const uint64_t* Dim_p, + const uint64_t* N_updates_p, const double* Updates, const uint64_t* Updates_index, - const double breakdown, - double* Slater_inv ); + const double* breakdown_p, + double* Slater_inv); #+end_src *** Source @@ -917,14 +964,18 @@ assert(rc == QMCKL_SUCCESS); #include #include "qmckl.h" -qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context, - const uint64_t Dim, - const uint64_t N_updates, +qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, + const uint64_t* Dim_p, + const uint64_t* N_updates_p, const double* Updates, const uint64_t* Updates_index, - const double breakdown, + const double* breakdown_p, double * Slater_inv) { + const uint64_t Dim = *Dim_p; + const uint64_t N_updates = *N_updates_p; + const double breakdown = *breakdown_p; + qmckl_exit_code rc; uint64_t n_of_3blocks = N_updates / 3; @@ -950,7 +1001,8 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context, } } - if (remainder == 2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel + // Apply last remaining block of 2 updates with Woodbury 2x2 kernel + if (remainder == 2) { const double *Updates_2block = &Updates[n_of_3blocks * length_3block]; const uint64_t *Updates_index_2block = &Updates_index[3 * n_of_3blocks]; rc = qmckl_woodbury_2_c_(context, &Dim, Updates_2block, Updates_index_2block, &breakdown, Slater_inv); @@ -961,7 +1013,8 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context, later = later + l; } } - else if (remainder == 1) { // Apply last remaining update with slagel_splitting + // Apply last remaining update with slagel_splitting + else if (remainder == 1) { const double *Updates_1block = &Updates[n_of_3blocks * length_3block]; const uint64_t *Updates_index_1block = &Updates_index[3 * n_of_3blocks]; uint64_t l = 0; @@ -971,7 +1024,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context, } if (later > 0) { - (void) qmckl_sherman_morrison_splitting_c(context, Dim, later, later_updates, later_index, breakdown, Slater_inv); + (void) qmckl_sherman_morrison_splitting_c_(context, &Dim, &later, later_updates, later_index, &breakdown, Slater_inv); } return QMCKL_SUCCESS; } @@ -991,12 +1044,59 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c(const qmckl_context context, #+CALL: generate_c_interface(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + #+RESULTS: + #+begin_src f90 :tangle (eval f) :comments org :exports none + integer(c_int32_t) function qmckl_sherman_morrison_smw32s & + (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) & + bind(C) result(info) + + use, intrinsic :: iso_c_binding + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: Dim + integer (c_int64_t) , intent(in) :: N_updates + real (c_double ) , intent(in) :: Updates(N_updates*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(N_updates) + real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + + integer(c_int32_t), external :: qmckl_sherman_morrison_smw32s_c + info = qmckl_sherman_morrison_smw32s_c & + (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) + + end function qmckl_sherman_morrison_smw32s + #+end_src + #+CALL: generate_f_interface(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("FRetType"),fname=get_value("Name")) + #+RESULTS: + #+begin_src f90 :tangle (eval fh_func) :comments org :exports none + interface + integer(c_int32_t) function qmckl_sherman_morrison_smw32s & + (context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv) & + bind(C) + use, intrinsic :: iso_c_binding + import + implicit none + + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: Dim + integer (c_int64_t) , intent(in) :: N_updates + real (c_double ) , intent(in) :: Updates(N_updates*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(N_updates) + real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + + end function qmckl_sherman_morrison_smw32s + end interface + #+end_src + *** Test :noexport: #+begin_src c :tangle (eval c_test) -rc = qmckl_sherman_morrison_smw32s_c(context, Dim, N_updates5, Updates5, Updates_index5, breakdown, Slater_inv5_3); +N_updates_p = &N_updates5; +rc = qmckl_sherman_morrison_smw32s(context, Dim_p, N_updates_p, Updates5, Updates_index5, breakdown_p, Slater_inv5_3); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; diff --git a/org/table_of_contents b/org/table_of_contents index 7aa7dc6..dfc6f52 100644 --- a/org/table_of_contents +++ b/org/table_of_contents @@ -7,7 +7,6 @@ qmckl_nucleus.org qmckl_electron.org qmckl_ao.org qmckl_jastrow.org -qmckl_mykernel.org qmckl_sherman_morrison_woodbury.org qmckl_distance.org qmckl_utils.org From 0a179be8f35032c96ae2aa3b7bbb49d7c81a1441 Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Sat, 18 Sep 2021 18:07:05 +0200 Subject: [PATCH 5/5] - Regularised function declarations argument syntax. - Added asserts in test to check for NULL pointers. --- org/qmckl_sherman_morrison_woodbury.org | 81 ++++++++++++++++--------- 1 file changed, 52 insertions(+), 29 deletions(-) diff --git a/org/qmckl_sherman_morrison_woodbury.org b/org/qmckl_sherman_morrison_woodbury.org index ad34d60..cf8f15f 100644 --- a/org/qmckl_sherman_morrison_woodbury.org +++ b/org/qmckl_sherman_morrison_woodbury.org @@ -96,7 +96,7 @@ int main() { double* Slater_inv); #+end_src -*** C source +*** Source #+begin_src c :tangle (eval c) :comments org #include @@ -110,6 +110,7 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, const uint64_t* Updates_index, const double* breakdown_p, double* Slater_inv) { + const uint64_t Dim = *Dim_p; const uint64_t N_updates = *N_updates_p; const double breakdown = *breakdown_p; @@ -179,13 +180,13 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, use, intrinsic :: iso_c_binding implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: Dim - integer (c_int64_t) , intent(in) :: N_updates - real (c_double ) , intent(in) :: Updates(N_updates*Dim) - integer (c_int64_t) , intent(in) :: Updates_index(N_updates) - real (c_double ) , intent(in) :: breakdown - real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: Dim + integer (c_int64_t) , intent(in) :: N_updates + real (c_double ) , intent(in) :: Updates(N_updates*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(N_updates) + real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) integer(c_int32_t), external :: qmckl_sherman_morrison_c info = qmckl_sherman_morrison_c & @@ -207,13 +208,13 @@ qmckl_exit_code qmckl_sherman_morrison_c_(const qmckl_context context, import implicit none - integer (c_int64_t) , intent(in) , value :: context - integer (c_int64_t) , intent(in) :: Dim - integer (c_int64_t) , intent(in) :: N_updates - real (c_double ) , intent(in) :: Updates(N_updates*Dim) - integer (c_int64_t) , intent(in) :: Updates_index(N_updates) - real (c_double ) , intent(in) :: breakdown - real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) + integer (c_int64_t) , intent(in) , value :: context + integer (c_int64_t) , intent(in) :: Dim + integer (c_int64_t) , intent(in) :: N_updates + real (c_double ) , intent(in) :: Updates(N_updates*Dim) + integer (c_int64_t) , intent(in) :: Updates_index(N_updates) + real (c_double ) , intent(in) :: breakdown + real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim) end function qmckl_sherman_morrison end interface @@ -257,14 +258,15 @@ const uint64_t N_updates5 = 5; const uint64_t Updates_index5[5] = {17, 18, 19, 20, 21}; const double Updates5[105] = {-0.026680206879973502, 0.27298007905483301, -0.099715244024992294, -0.1053539039567112, -0.1449181307107206, 0.086803577840328203, -0.13467331603169441, 0.083233945071697304, -0.050348894670605604, 0.113249283283949, -0.18058512732386639, -0.013084722682833599, -0.2101329043507576, 0.29668186604976698, 0.011996015906333896, -0.25581711530685397, -0.18468007631599939, -0.19795016199350388, 0.13754389435052872, 0.066371031105519007, 0.1506568714976311, 0.1407152302563191, -0.035490237176418013, -0.15555772557854669, -0.13084962218999829, -0.065377140417695004, -0.28165902942419097, -0.0038048550486564081, -0.17355462908744812, 0.1904655769467351, 0.1015159860253334, -0.082969114184379605, 0.1009396240115165, 0.25867408514022822, -0.090622015297412997, -0.0261126160621643, -0.0070611685514450073, 0.34575527906417902, 0.1856994293630127, 0.1505507901310916, -0.24748291820287749, -0.1930690407752986, -0.10824421048164369, -0.2003080397844319, -0.050228431820869016, 0.2341227037832137, -0.1714876033365724, 0.32784904539585158, 0.040038149803876807, 0.12709141941741103, -0.088602993637323102, -0.1617441214621064, -0.237361330538988, -0.029239896684885004, 0.039443209767341697, -0.15546871721744498, -0.0127334967255592, -0.093294814229011994, -0.16617536172270789, 0.081297293305397006, -0.11561803519725759, -0.088157065212726496, 0.043941155076026403, -0.043334499001503005, -0.072291933000086989, 0.25947313755750623, -0.00654759816825385, -0.23022028384730242, -0.0992842186242342, -0.059074921417050084, 0.009816635400056898, -0.018885548226535299, 0.28729220479726802, 0.30690228054299934, 0.058271216228604303, 0.050839929841458791, -0.091462507843971003, 0.21059621125459649, -0.19497598148882408, 0.012118805199861502, -0.040971436537802185, -0.0676504261791709, -0.16150601254776081, 0.076545581221580811, -0.44388696737587502, 0.026131823658942982, -0.11532356310635784, 0.038358195684850299, 0.16635001881513747, 0.035624274984002099, 0.039094586856663179, 0.12423532153479717, 0.13070272840559499, 0.027002811431885002, -0.22131750034168385, 0.1172939799726007, -0.034513717517256695, 0.19796614628285178, 0.087915631011128009, 0.1338309701532128, -0.086308442056179102, -0.014136113226413699, 0.06877816375345, 0.11613245680928279, -0.16100704949349121}; const double Slater5[441] = {-2.8945870399475102, 3.5455725193023699, 2.0470812320709202, -3.5464441776275599, -2.0474903583526598, -2.89596366882324, -0.61329728364944502, 0.70991641283035301, 0.45664468407630898, 0.59523195028305098, 0.26079276204109197, -0.027727147564291999, -0.35093706846237199, -0.095610238611698206, -0.130077064037323, 0.10946778208017301, 0.021800471469759899, 0.048480678349733401, -0.092234551906585693, -0.0160505045205355, -0.42026260495185902, -0.78021097183227495, -0.95558542013168302, -0.55174458026885997, -0.95579683780670199, -0.55179446935653698, 0.78044348955154397, -0.115299895405769, -0.11754634231329, -0.0318448171019554, -0.00082233443390577999, 0.064001239836216001, 0.12740932404995001, -0.049412809312343597, -0.074464745819568606, 0.19851659238338501, -0.088878795504569993, 0.135610401630402, -0.13736967742443101, -0.101879440248013, 0.102390937507153, -0.12476679682731601, -0.00527230883017182, 0.00029381641070358499, 0.0072919740341603799, -0.00026352208806201799, 0.0068838247098028703, 0.0047294595278799499, 0.11728889495134399, -0.062190085649490398, -0.15969239175319699, -0.10645916312933, 0.112943567335606, -0.0015487050404772199, -0.045737843960523598, 0.13196058571338701, 0.038660705089569099, -0.050266433507204097, -0.13745591044426, -0.037740666419267703, 0.11781705915927899, 0.19417031109332999, -0.0079971449449658394, -0.30874741077423101, -0.37815779447555498, 0.218254208564758, 0.378139227628708, -0.21839827299118, -0.30879178643226601, 0.025539221242070202, 0.112043909728527, 0.037676706910133403, 0.025347150862216901, -0.19991625845432301, 0.14163509011268599, 0.13326919078826899, 0.213842943310738, 0.131471157073975, 0.14626120030879999, -0.0118067460134625, 0.093547157943248693, 0.22439678013324699, 0.0082425400614738499, 0.0250354297459126, -1.52881526947021, -1.9163775505148799e-05, -2.1623263359069802, -1.5540548702119799e-05, 2.16284847259521, -1.52953028678894, -0.26402890682220498, 0.024944067001342801, -0.37140902876853898, -0.044071510434150703, -0.29843890666961698, -0.043834518641233403, -0.177285701036453, -0.058585006743669503, -0.0183692276477814, -0.026075478643178902, -0.15623773634433699, -0.011319605633616401, 0.054057534784078598, -0.23151709139347099, -0.0016308756312355399, -0.067333526909351293, 0.00043256155913695698, 0.095035225152969402, -0.00043632232700474598, 0.094624765217304202, 0.066768139600753798, 0.14448715746402699, -0.12090456485748299, -0.203432962298393, -0.21472349762916601, 0.154288679361343, 0.017385326325893399, -0.071518480777740506, 0.27918133139610302, 0.080454014241695404, -0.0361245274543762, 0.0566458702087402, -0.030157707631588, 0.25150132179260298, -0.082445412874221802, -0.017600754275918, -2.2779068946838401, -2.3393469746224599e-05, -3.2218937873840301, -1.7939200915861899e-05, 3.22278833389282, -2.2791447639465301, -0.47945570945739702, 0.045197278261184699, -0.64478874206543002, -0.080234304070472703, -0.47389149665832497, 0.024908870458602898, -0.23455648124218001, -0.10695217549800901, -0.033054649829864502, -0.195749551057816, -0.040076982229948002, 0.094596333801746396, 0.098401188850402804, -0.059563819319009802, -0.0045592403039336196, -0.0025739683769643298, -0.0020174346864223502, -0.0024467820767313199, -0.00204527890309691, 0.00013988610589876801, 0.00073755031917244196, 0.17339251935482, 0.099962860345840496, 0.14622049033641801, -0.088966980576515198, 0.040044382214546197, -0.14437201619148299, -1.5416861060657501e-05, -0.081159926950931494, -0.11909016221761699, 0.170753449201584, 0.031124599277973199, -0.052109345793724102, 0.121445283293724, 0.0289684906601906, 0.120766848325729, -0.0043673445470631097, -0.00014539182302542001, 0.0061219600029289696, 0.000189467871678062, 0.0060523007996380303, 0.00425094133242965, 0.0905451029539108, 0.058540407568216303, -0.15191346406936601, 0.11511342227459, 0.15016922354698201, 0.10024280846118901, -0.11066282540559801, -0.15089659392833699, -0.021995550021529201, 0.10021472722291901, 0.019932290539145501, 0.070281185209751101, -0.120184391736984, -0.030551897361874601, 0.10763206332922, -0.0097634727135300602, 0.0119331693276763, -0.0068263513967394803, 0.011701960116624799, -0.0068089049309492103, 0.0095072658732533507, 0.133816182613373, -0.15090283751487699, 0.070243604481220204, 0.077758952975273105, -0.071993313729763003, -0.0526336021721363, -0.033549431711435297, -0.029018172994255999, 0.10475520789623299, 0.047332767397165298, 0.17077720165252699, 0.057527918368577999, -0.043988067656755399, 0.11077278107404701, -0.11803108453750601, -0.71565270423889205, 2.80283820757177e-05, 1.0121610164642301, -2.41986454057042e-05, 1.0123220682144201, 0.71586799621581998, -0.045286595821380601, -0.0269623268395662, 0.0683262273669243, -0.047560662031173699, -0.062597043812274905, -0.0278066452592611, 0.045772761106491103, 0.063010454177856404, 0.0197743345052004, -0.025724532082676901, -0.20542661845684099, -0.0248414911329746, 0.058127623051405002, 0.30385830998420699, -0.0018243347294628601, -0.00073456991231069001, 0.000104061764432117, -0.0010063005611300501, 0.00014142321015242501, 0.00095045292982831597, -0.00064003589795902404, 0.056538689881563201, -0.038196403533220298, 0.095246985554695102, 0.077704243361949907, 0.089713566005229894, 0.071932643651962294, 0.058404259383678402, 0.097089007496833801, -1.8242251826450202e-05, -0.070699930191039997, 0.0231548044830561, 0.036239527165889698, -0.064700096845626803, 0.035663921386003501, 0.140344902873039, -0.0285779368132353, 2.2119384368579599e-07, -0.0404084548354149, 4.62594880445977e-06, 0.040473498404025997, -0.028664523735642398, 0.0818745791912079, -0.0072916029021143896, 0.171691119670868, 0.0142411412671208, 0.227563425898552, 0.20764905214309701, 0.23875248432159399, 0.019401129335165, 0.0041248365305364097, -0.273390233516693, 0.031942136585712398, 0.24207504093647, -0.016599044203758202, 0.0499182641506195, 0.011294623836875, -0.083720728754997295, -0.102523192763329, -0.059237916022539097, -0.10253403335809699, -0.0591498985886574, 0.083691440522670704, 0.093738317489623996, 0.118414394557476, 0.119053602218628, -0.19025875627994501, -0.017257452011108398, 0.111288614571095, -0.14737996459007299, -0.106449924409389, 0.119639433920383, -0.0358475148677826, 0.16083629429340399, -0.135845571756363, -0.045223556458950001, 0.129632458090782, 0.0101170120760798, -0.0016409500967711199, 0.0020083498675376199, 0.0011536112288013101, -0.0019761291332542901, -0.0011378186754882301, -0.0015965295024216199, 0.062009602785110501, -0.085591755807399694, -0.073869466781616197, -0.129948750138283, -0.025633471086621298, 0.092304252088069902, 0.11476875841617599, 0.0570255033671856, -0.098354063928127303, 0.048130486160516697, -0.075562968850135803, -0.087558984756469699, -0.061446368694305399, 0.073952160775661496, -0.030968701466917999, -0.086937576532363905, -5.2227896958356703e-05, -0.12295132130384399, -5.67086790397298e-05, 0.122932203114033, -0.086922481656074496, 0.092386581003665896, 0.0563923679292202, 0.16267444193363201, -0.103307262063026, 0.177027583122253, 0.119934171438217, 0.15235325694084201, -0.13730293512344399, -0.036718469113111503, -0.13380806148052199, -0.14056211709976199, 0.11525499820709199, 0.122316166758537, -0.211628392338753, -0.030221903696656199, -0.71328485012054399, -0.87364697456359897, -0.50431287288665805, -0.87368428707122803, -0.50450080633163497, 0.71341556310653698, -0.0728774294257164, -0.0137394573539495, -0.131415024399757, 0.120499663054943, -0.15048809349536901, 0.067258194088935894, -0.016238121315836899, 0.25341770052909901, 0.061544414609670597, -0.124150305986404, -0.023104058578610399, 0.161576017737389, -0.18417926132678999, -0.016373874619603199, -0.061180751770734801, -0.00358590018004179, -3.1569013572152501e-06, 0.00505110481753945, -1.33700987134944e-05, 0.0050756097771227403, 0.0036168387159705201, 0.076649472117423997, -0.0148532707244158, -0.15424914658069599, -0.031277053058147403, 0.20174449682235701, 0.17827098071575201, -0.21435502171516399, 0.043405968695879003, 0.0060502337291836704, 0.23922684788703899, 0.022777535021305102, 0.22072769701480899, 0.035028267651796299, -0.037091828882694203, -0.054775215685367598, -0.0137155568227172, -0.00072690693195909305, 0.019026592373848, 0.00073597067967057196, 0.018235495314001999, 0.012611641548574, 0.14907942712307001, 0.10721461474895499, -0.205590710043907, 0.18899101018905601, 0.14405034482479101, 0.0080890702083706908, -0.049517802894115399, -0.23817741870880099, -0.062822751700878102, -0.056222390383482, 0.079762905836105305, -0.057780988514423398, -0.208331778645515, -0.11229432374239, 0.0132825700566173, -0.13207408785819999, -0.00012266315752640399, -0.18668732047080999, -0.000116608949610963, 0.18647037446498901, -0.13181127607822399, 0.17992316186428101, 0.0310163982212543, 0.194987177848816, -0.051282022148370701, 0.079243704676628099, -0.16229276359081299, -0.029616238549351699, -0.065854735672473894, -0.025143278762698201, 0.277732163667679, -0.117880158126354, -0.184251189231873, 0.0632317289710045, -0.16761179268360099, 0.0096404440701007808, -0.0068073021247982996, -0.0083365431055426598, 0.0048150913789868398, 0.0083073899149894697, -0.0047997133806347804, -0.0067770029418170504, 0.077614806592464405, 0.12953585386276201, -0.063416801393032102, 0.138088583946228, -0.10224375873804099, 0.130568191409111, 0.164952263236046, 0.026345754042267799, 0.13718618452549, 0.084768116474151597, 0.096043966710567502, -0.054612904787063599, 0.138456135988235, -0.071488708257675199, -0.0153317032381892}; -// WB2+spl: 2,2,1 -double Slater_inv5_1[441] = {-0.054189244668834902, -105.426713929607, -88.458496476283003, 1.5333775291907901, -306.17152423250297, 211.834723659242, 189.348181800731, -164.85602878397, 1001.02895803198, -19.086531171244101, -14.1862411100869, 93.929906236367501, -177.880045125896, -6.7382862272631598, -14.511503830974201, 198.86948709278099, 116.24375034946701, -509.187787693936, -474.82187536023201, 185.49468275501101, -68.704359475869197, 0.066396729468773799, 128.61396390514599, 107.279152808508, -3.2214077352586501, 377.39638500462598, -258.32727230254102, -233.50899542599601, 202.73053181330999, -1222.6711957145401, 23.374193247961198, 17.0231928902612, -115.31992914359, 218.34781344598201, 8.5868800406738099, 17.706454078785399, -244.13052330624399, -142.42769283244499, 622.15335091370196, 579.15535219316803, -228.72024346964599, 85.262861528059901, 0.042977214694503003, -75.818887039648899, -63.4429496117761, 1.89037149893251, -221.440571714557, 152.54192851849001, 136.92110635753301, -119.073716594494, 720.98982202338402, -13.516656591400601, -9.7291496308540406, 67.372278162472895, -128.19425354399101, -4.9638472213270699, -10.200417492010599, 143.31769471617801, 83.615852083439094, -366.86654819753397, -341.426964056759, 133.98241248588599, -50.230799667840699, -0.074440153582489205, 131.003888225851, 110.340015781723, -1.92534262087524, 381.482058581253, -264.51148724341499, -236.035513173862, 204.43864191351099, -1249.3967405711001, 23.404380739562701, 17.427737318703301, -116.737852869633, 221.189913802663, 8.4677080090305399, 17.684126766935599, -247.44394443997601, -145.031902348194, 635.53348480709997, 592.58164589603302, -230.87850923206801, 85.694308069456397, -0.038299262589364599, -74.702005824131604, -63.171412849899497, 1.0859859506457199, -217.148397050222, 150.25957665606299, 134.431598757773, -117.013550651343, 708.34335491195498, -13.4940069422526, -9.5788103819957797, 66.593490547156307, -125.80391712960601, -4.7671091217963504, -10.2632044954116, 140.809682960885, 82.366527572926103, -360.28206877713399, -335.74815599116999, 131.925760239261, -48.660685665615503, -0.060749768867194, 106.92546569584999, 88.790343162838894, -2.6692288353747702, 312.16097467403699, -214.903931604847, -193.215823966269, 167.781122174079, -1018.10641886182, 19.107519450141002, 14.388719322765001, -95.267373183568594, 180.40857560667001, 6.9728512293157801, 14.4102075774752, -201.83015329787199, -117.917199027973, 518.09179195913805, 482.46342773412402, -189.25708821193001, 70.869624357767506, -0.000187411047696029, -11.9846117540694, -9.5726690972884096, 0.23970985157893901, -31.525734707294099, 26.424001662617101, 19.629541977294, -12.8111861333484, 126.186955595279, -0.21994779537689901, -1.75278408990554, 12.699562562401301, -19.050321348645301, 0.28466729039388, -1.07057307471916, 20.675591706275501, 13.1048598424623, -64.121267975873096, -59.394985304548896, 16.918592992744401, -7.70362909966763, 0.00036065684724530402, 12.9068309168011, 12.002712393435401, -0.33194601220397202, 40.326484701927001, -31.878253347415502, -25.170560077575001, 17.9905011861023, -156.05779622500401, 0.28522581276215098, 2.06069522309385, -17.151275363286, 25.397351917205899, 2.08581286823873, 0.91118057859336898, -26.515090998756101, -14.4035822159035, 78.890023885294596, 75.240667711773398, -20.769502289340899, 10.973365712218101, 0.00054214253230406803, -2.29504518628212, -2.1312244512866698, 0.047562978801466302, -10.6318457557031, 3.0591772010668401, 6.6375862982055702, -4.4363733110097296, 16.291945106274301, -0.062929125223047597, -0.16835581689436099, 6.0820271877694996, -5.8351950377758204, 0.35401259185447298, -0.90070453596893996, 6.0382685793059503, 2.4785619931575602, -8.4908203096171402, -8.6197966065449307, 5.8804527059182696, -1.67757738078734, 0.00096800508899916803, -2.4934502646428101, -4.5195305250493698, 0.052900907147883501, -6.5403147654399101, 8.5375829900159896, 4.1350660479474399, -1.63386715634978, 39.5635438458416, -0.11054656518749099, -0.56905231469759199, 10.2311793759502, -8.8014973731182806, -1.42214511908425, -1.9356586876592501, 7.4277556761303396, 2.8985267278915199, -19.981167223464801, -18.310196540769098, 1.3631485584979499, -1.4104996470922699, 0.000167515045034934, 10.6237721447983, 9.6125946891096099, -0.20829092726741699, 28.481388931713699, -22.584157610136199, -17.8392407006579, 11.6781776869203, -110.705963174229, 0.192721307745398, 1.4471736958685699, -11.629464509211299, 19.0388155304672, -0.23390314175395899, 0.62505732559282601, -19.284349111137399, -11.6199046959709, 56.562315732201498, 53.440734762614099, -13.464260193464, 6.5494922727750904, -0.00064712664753083498, 0.51012013976619996, -0.40601608060218902, -0.010304898323864499, -1.9162384482042301, 0.67040773560745603, 1.4195140953666501, 1.89175006728124, 8.4997123797302105, -0.053837688493721801, -0.0081694468687663092, 7.5841687069424202, -3.9864241641726901, 0.82441242748559596, 1.28841942280286, 2.4602644684099202, -0.65833650503714802, -2.93422340475106, -4.7994849299481297, -3.1153746742144999, 0.76509679552570997, -0.00094253467883977896, 4.5884404541075803, 2.5577714145483599, -0.100362327319965, 18.711173319888399, -7.5191542625802104, -11.814804467633101, 7.51205003788884, -36.605280961279099, 0.11460812693040601, 0.498461399643222, -10.903564320961401, 13.2948947844546, -0.64349351510306596, 1.9974412451213299, -11.727821769419799, -4.9603602940684901, 17.916362650168399, 17.291804112001799, -7.9761250950845, 3.6407278735208699, -0.000183321670183587, 6.4691421816769399, 6.0512576241625498, -0.15162968127745899, 23.395366108183801, -14.5381852262701, -14.606223833564799, 10.199271998597199, -73.975176230999594, 0.109352036334604, 0.939662287060122, -5.0493506777824901, 12.432450504307001, 0.66340082972807302, 0.89171490853171798, -14.301193838340501, -7.1767924210601599, 37.417730343433, 34.621199008384998, -12.2257905481279, 5.0337643040644098, 0.00077853683475417402, -4.0437466042030499, -3.2232682351578399, 0.038202731665628202, -12.153196028398099, 6.5027616010011799, 7.2973627140258399, -12.054113026894999, 23.6623418919025, 0.0029087480524890102, -0.465988240269751, -5.8215678299339997, -0.92982871489462304, 0.72875377435640498, -1.76856112702097, 3.9100682853776498, 4.3638012685037904, -12.532035664209801, -10.8596693966264, 12.5729914998231, -1.17795314966104, -0.00047116201805309901, 2.7712702890005598, 1.4259517039641101, -0.060855532638316702, 9.8783846948200704, -5.3156162802238898, -6.24217543532784, 4.0955113938692902, -22.6133771249789, 0.0576846298115802, 0.37261538596098298, -5.69311024324454, 6.6165547759347501, -0.31572322723037299, 1.2076815066994999, -7.13883450856141, -3.0036796657518701, 12.888731168100399, 10.144844547714699, -3.4202567509716602, 2.2424073656324301, 0.00046719815518450402, -6.1786048720593501, -4.9366254575058903, 0.121293000821164, -13.5354546658637, 11.122151465656, 8.2996176249675795, -7.8492497139147304, 53.792699096533298, -0.056207389907105297, -0.72284563910330601, -0.034988476570927102, -5.8914910450597402, -0.57259031868870103, -1.3110690999933601, 8.9888650972260002, 6.8430482968640902, -26.406527264610599, -25.8419474444987, 8.95444342115516, -4.1168180484580699, 0.00068908057573134802, -2.0076563509740999, -3.65231424825159, 0.042894239647239998, -9.7520285174303201, 7.9819862061298199, 6.2214414143151, -1.1841920217922099, 31.911005041941699, -0.080053013664620296, -0.54185675163812796, 8.0781654837979193, -9.3493294125201594, -1.24083642122091, -1.6208022544009499, 8.8607449463367196, 2.3445831189331501, -16.218420387174199, -15.8119148955707, 1.7389982134136399, -1.0509978817476, -3.48584361237575e-05, 0.61330220442703598, 2.33052219623813, -0.0057796507046079101, 5.3801162861110896, -1.7460100802854299, -3.4260231079769401, 1.85323155008146, -1.34565392401789, 0.0020702237459098, 0.147768044797361, -0.43649104760725999, 0.997972495465969, 0.056933085588242997, 0.0077486424610570597, -0.89070134502194598, -0.68148789029708001, 0.89518325797891696, 0.16523545732706499, -2.8298454160600501, 0.26096748561569599, -3.9951230141139501e-05, 2.6625953366596802, 0.159171360187916, -0.0080654609832386693, 14.485659114429501, 0.26188806209423798, -8.9564367313419204, 9.5170929366304993, 3.6594343436186199, 0.017879567938259198, 0.0042052494877241001, -1.4377710841437801, 5.8763150360799203, 0.47441391996743998, -0.014783250610591801, -7.06163381200634, -2.9885184999935599, -1.42889911045556, -2.4433038426403901, -9.8958894810457991, 0.55194555716779503, -5.7250805560848302e-05, 0.98372766353792995, 3.2392588139392098, -0.0119630481344816, 0.14153713576169, -2.73924503033615, 0.060309030316031902, 2.34167965625057, -3.8604817562043001, 0.012593073725828199, 0.22349082635471901, -0.35749918018293803, 2.0835157939561699, 0.13368765195851301, 0.0515445449292352, -2.95655438325227, -1.09680637412728, 2.2418386652533302, 1.2169977713442901, -1.20005576483735, 0.48385142427875799}; -// WB3+splL 3,1,1 -double Slater_inv5_2[441] = {-0.054189244668834902, -105.426713929607, -88.458496476283003, 1.5333775291907901, -306.17152423250297, 211.834723659242, 189.348181800731, -164.85602878397, 1001.02895803198, -19.086531171244101, -14.1862411100869, 93.929906236367501, -177.880045125896, -6.7382862272631598, -14.511503830974201, 198.86948709278099, 116.24375034946701, -509.187787693936, -474.82187536023201, 185.49468275501101, -68.704359475869197, 0.066396729468773799, 128.61396390514599, 107.279152808508, -3.2214077352586501, 377.39638500462598, -258.32727230254102, -233.50899542599601, 202.73053181330999, -1222.6711957145401, 23.374193247961198, 17.0231928902612, -115.31992914359, 218.34781344598201, 8.5868800406738099, 17.706454078785399, -244.13052330624399, -142.42769283244499, 622.15335091370196, 579.15535219316803, -228.72024346964599, 85.262861528059901, 0.042977214694503003, -75.818887039648899, -63.4429496117761, 1.89037149893251, -221.440571714557, 152.54192851849001, 136.92110635753301, -119.073716594494, 720.98982202338402, -13.516656591400601, -9.7291496308540406, 67.372278162472895, -128.19425354399101, -4.9638472213270699, -10.200417492010599, 143.31769471617801, 83.615852083439094, -366.86654819753397, -341.426964056759, 133.98241248588599, -50.230799667840699, -0.074440153582489205, 131.003888225851, 110.340015781723, -1.92534262087524, 381.482058581253, -264.51148724341499, -236.035513173862, 204.43864191351099, -1249.3967405711001, 23.404380739562701, 17.427737318703301, -116.737852869633, 221.189913802663, 8.4677080090305399, 17.684126766935599, -247.44394443997601, -145.031902348194, 635.53348480709997, 592.58164589603302, -230.87850923206801, 85.694308069456397, -0.038299262589364599, -74.702005824131604, -63.171412849899497, 1.0859859506457199, -217.148397050222, 150.25957665606299, 134.431598757773, -117.013550651343, 708.34335491195498, -13.4940069422526, -9.5788103819957797, 66.593490547156307, -125.80391712960601, -4.7671091217963504, -10.2632044954116, 140.809682960885, 82.366527572926103, -360.28206877713399, -335.74815599116999, 131.925760239261, -48.660685665615503, -0.060749768867194, 106.92546569584999, 88.790343162838894, -2.6692288353747702, 312.16097467403699, -214.903931604847, -193.215823966269, 167.781122174079, -1018.10641886182, 19.107519450141002, 14.388719322765001, -95.267373183568594, 180.40857560667001, 6.9728512293157801, 14.4102075774752, -201.83015329787199, -117.917199027973, 518.09179195913805, 482.46342773412402, -189.25708821193001, 70.869624357767506, 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-2.9885184999935599, -1.42889911045556, -2.4433038426403901, -9.8958894810457991, 0.55194555716779503, -5.7250805560848302e-05, 0.98372766353792995, 3.2392588139392098, -0.0119630481344816, 0.14153713576169, -2.73924503033615, 0.060309030316031902, 2.34167965625057, -3.8604817562043001, 0.012593073725828199, 0.22349082635471901, -0.35749918018293803, 2.0835157939561699, 0.13368765195851301, 0.0515445449292352, -2.95655438325227, -1.09680637412728, 2.2418386652533302, 1.2169977713442901, -1.20005576483735, 0.48385142427875799}; -// WB3,2+spl: 3,2 -double Slater_inv5_3[441] = {-0.054189244668834902, -105.426713929607, -88.458496476283003, 1.5333775291907901, -306.17152423250297, 211.834723659242, 189.348181800731, -164.85602878397, 1001.02895803198, -19.086531171244101, -14.1862411100869, 93.929906236367501, -177.880045125896, -6.7382862272631598, -14.511503830974201, 198.86948709278099, 116.24375034946701, -509.187787693936, -474.82187536023201, 185.49468275501101, -68.704359475869197, 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-0.64349351510306596, 1.9974412451213299, -11.727821769419799, -4.9603602940684901, 17.916362650168399, 17.291804112001799, -7.9761250950845, 3.6407278735208699, -0.000183321670183587, 6.4691421816769399, 6.0512576241625498, -0.15162968127745899, 23.395366108183801, -14.5381852262701, -14.606223833564799, 10.199271998597199, -73.975176230999594, 0.109352036334604, 0.939662287060122, -5.0493506777824901, 12.432450504307001, 0.66340082972807302, 0.89171490853171798, -14.301193838340501, -7.1767924210601599, 37.417730343433, 34.621199008384998, -12.2257905481279, 5.0337643040644098, 0.00077853683475417402, -4.0437466042030499, -3.2232682351578399, 0.038202731665628202, -12.153196028398099, 6.5027616010011799, 7.2973627140258399, -12.054113026894999, 23.6623418919025, 0.0029087480524890102, -0.465988240269751, -5.8215678299339997, -0.92982871489462304, 0.72875377435640498, -1.76856112702097, 3.9100682853776498, 4.3638012685037904, -12.532035664209801, -10.8596693966264, 12.5729914998231, -1.17795314966104, -0.00047116201805309901, 2.7712702890005598, 1.4259517039641101, -0.060855532638316702, 9.8783846948200704, -5.3156162802238898, -6.24217543532784, 4.0955113938692902, -22.6133771249789, 0.0576846298115802, 0.37261538596098298, -5.69311024324454, 6.6165547759347501, -0.31572322723037299, 1.2076815066994999, -7.13883450856141, -3.0036796657518701, 12.888731168100399, 10.144844547714699, -3.4202567509716602, 2.2424073656324301, 0.00046719815518450402, -6.1786048720593501, -4.9366254575058903, 0.121293000821164, -13.5354546658637, 11.122151465656, 8.2996176249675795, -7.8492497139147304, 53.792699096533298, -0.056207389907105297, -0.72284563910330601, -0.034988476570927102, -5.8914910450597402, -0.57259031868870103, -1.3110690999933601, 8.9888650972260002, 6.8430482968640902, -26.406527264610599, -25.8419474444987, 8.95444342115516, -4.1168180484580699, 0.00068908057573134802, -2.0076563509740999, -3.65231424825159, 0.042894239647239998, -9.7520285174303201, 7.9819862061298199, 6.2214414143151, -1.1841920217922099, 31.911005041941699, -0.080053013664620296, -0.54185675163812796, 8.0781654837979193, -9.3493294125201594, -1.24083642122091, -1.6208022544009499, 8.8607449463367196, 2.3445831189331501, -16.218420387174199, -15.8119148955707, 1.7389982134136399, -1.0509978817476, -3.48584361237575e-05, 0.61330220442703598, 2.33052219623813, -0.0057796507046079101, 5.3801162861110896, -1.7460100802854299, -3.4260231079769401, 1.85323155008146, -1.34565392401789, 0.0020702237459098, 0.147768044797361, -0.43649104760725999, 0.997972495465969, 0.056933085588242997, 0.0077486424610570597, -0.89070134502194598, -0.68148789029708001, 0.89518325797891696, 0.16523545732706499, -2.8298454160600501, 0.26096748561569599, -3.9951230141139501e-05, 2.6625953366596802, 0.159171360187916, -0.0080654609832386693, 14.485659114429501, 0.26188806209423798, -8.9564367313419204, 9.5170929366304993, 3.6594343436186199, 0.017879567938259198, 0.0042052494877241001, -1.4377710841437801, 5.8763150360799203, 0.47441391996743998, -0.014783250610591801, -7.06163381200634, -2.9885184999935599, -1.42889911045556, -2.4433038426403901, -9.8958894810457991, 0.55194555716779503, -5.7250805560848302e-05, 0.98372766353792995, 3.2392588139392098, -0.0119630481344816, 0.14153713576169, -2.73924503033615, 0.060309030316031902, 2.34167965625057, -3.8604817562043001, 0.012593073725828199, 0.22349082635471901, -0.35749918018293803, 2.0835157939561699, 0.13368765195851301, 0.0515445449292352, -2.95655438325227, -1.09680637412728, 2.2418386652533302, 1.2169977713442901, -1.20005576483735, 0.48385142427875799}; +double Slater_inv5[441] = {-0.054189244668834902, -105.426713929607, -88.458496476283003, 1.5333775291907901, -306.17152423250297, 211.834723659242, 189.348181800731, -164.85602878397, 1001.02895803198, -19.086531171244101, -14.1862411100869, 93.929906236367501, -177.880045125896, -6.7382862272631598, -14.511503830974201, 198.86948709278099, 116.24375034946701, -509.187787693936, -474.82187536023201, 185.49468275501101, -68.704359475869197, 0.066396729468773799, 128.61396390514599, 107.279152808508, -3.2214077352586501, 377.39638500462598, -258.32727230254102, -233.50899542599601, 202.73053181330999, -1222.6711957145401, 23.374193247961198, 17.0231928902612, -115.31992914359, 218.34781344598201, 8.5868800406738099, 17.706454078785399, -244.13052330624399, -142.42769283244499, 622.15335091370196, 579.15535219316803, -228.72024346964599, 85.262861528059901, 0.042977214694503003, -75.818887039648899, -63.4429496117761, 1.89037149893251, -221.440571714557, 152.54192851849001, 136.92110635753301, -119.073716594494, 720.98982202338402, -13.516656591400601, -9.7291496308540406, 67.372278162472895, -128.19425354399101, -4.9638472213270699, -10.200417492010599, 143.31769471617801, 83.615852083439094, -366.86654819753397, -341.426964056759, 133.98241248588599, -50.230799667840699, -0.074440153582489205, 131.003888225851, 110.340015781723, -1.92534262087524, 381.482058581253, -264.51148724341499, -236.035513173862, 204.43864191351099, -1249.3967405711001, 23.404380739562701, 17.427737318703301, -116.737852869633, 221.189913802663, 8.4677080090305399, 17.684126766935599, -247.44394443997601, -145.031902348194, 635.53348480709997, 592.58164589603302, -230.87850923206801, 85.694308069456397, -0.038299262589364599, -74.702005824131604, -63.171412849899497, 1.0859859506457199, -217.148397050222, 150.25957665606299, 134.431598757773, -117.013550651343, 708.34335491195498, -13.4940069422526, -9.5788103819957797, 66.593490547156307, -125.80391712960601, -4.7671091217963504, -10.2632044954116, 140.809682960885, 82.366527572926103, -360.28206877713399, -335.74815599116999, 131.925760239261, -48.660685665615503, -0.060749768867194, 106.92546569584999, 88.790343162838894, -2.6692288353747702, 312.16097467403699, -214.903931604847, -193.215823966269, 167.781122174079, -1018.10641886182, 19.107519450141002, 14.388719322765001, -95.267373183568594, 180.40857560667001, 6.9728512293157801, 14.4102075774752, -201.83015329787199, -117.917199027973, 518.09179195913805, 482.46342773412402, -189.25708821193001, 70.869624357767506, -0.000187411047696029, -11.9846117540694, -9.5726690972884096, 0.23970985157893901, -31.525734707294099, 26.424001662617101, 19.629541977294, -12.8111861333484, 126.186955595279, -0.21994779537689901, -1.75278408990554, 12.699562562401301, -19.050321348645301, 0.28466729039388, -1.07057307471916, 20.675591706275501, 13.1048598424623, -64.121267975873096, -59.394985304548896, 16.918592992744401, -7.70362909966763, 0.00036065684724530402, 12.9068309168011, 12.002712393435401, -0.33194601220397202, 40.326484701927001, -31.878253347415502, -25.170560077575001, 17.9905011861023, -156.05779622500401, 0.28522581276215098, 2.06069522309385, -17.151275363286, 25.397351917205899, 2.08581286823873, 0.91118057859336898, -26.515090998756101, -14.4035822159035, 78.890023885294596, 75.240667711773398, -20.769502289340899, 10.973365712218101, 0.00054214253230406803, -2.29504518628212, -2.1312244512866698, 0.047562978801466302, -10.6318457557031, 3.0591772010668401, 6.6375862982055702, -4.4363733110097296, 16.291945106274301, -0.062929125223047597, -0.16835581689436099, 6.0820271877694996, -5.8351950377758204, 0.35401259185447298, -0.90070453596893996, 6.0382685793059503, 2.4785619931575602, -8.4908203096171402, -8.6197966065449307, 5.8804527059182696, -1.67757738078734, 0.00096800508899916803, -2.4934502646428101, -4.5195305250493698, 0.052900907147883501, -6.5403147654399101, 8.5375829900159896, 4.1350660479474399, -1.63386715634978, 39.5635438458416, -0.11054656518749099, -0.56905231469759199, 10.2311793759502, -8.8014973731182806, -1.42214511908425, -1.9356586876592501, 7.4277556761303396, 2.8985267278915199, -19.981167223464801, -18.310196540769098, 1.3631485584979499, -1.4104996470922699, 0.000167515045034934, 10.6237721447983, 9.6125946891096099, -0.20829092726741699, 28.481388931713699, -22.584157610136199, -17.8392407006579, 11.6781776869203, -110.705963174229, 0.192721307745398, 1.4471736958685699, -11.629464509211299, 19.0388155304672, -0.23390314175395899, 0.62505732559282601, -19.284349111137399, -11.6199046959709, 56.562315732201498, 53.440734762614099, -13.464260193464, 6.5494922727750904, -0.00064712664753083498, 0.51012013976619996, -0.40601608060218902, -0.010304898323864499, -1.9162384482042301, 0.67040773560745603, 1.4195140953666501, 1.89175006728124, 8.4997123797302105, -0.053837688493721801, -0.0081694468687663092, 7.5841687069424202, -3.9864241641726901, 0.82441242748559596, 1.28841942280286, 2.4602644684099202, -0.65833650503714802, -2.93422340475106, -4.7994849299481297, -3.1153746742144999, 0.76509679552570997, -0.00094253467883977896, 4.5884404541075803, 2.5577714145483599, -0.100362327319965, 18.711173319888399, -7.5191542625802104, -11.814804467633101, 7.51205003788884, -36.605280961279099, 0.11460812693040601, 0.498461399643222, -10.903564320961401, 13.2948947844546, -0.64349351510306596, 1.9974412451213299, -11.727821769419799, -4.9603602940684901, 17.916362650168399, 17.291804112001799, -7.9761250950845, 3.6407278735208699, -0.000183321670183587, 6.4691421816769399, 6.0512576241625498, -0.15162968127745899, 23.395366108183801, -14.5381852262701, -14.606223833564799, 10.199271998597199, -73.975176230999594, 0.109352036334604, 0.939662287060122, -5.0493506777824901, 12.432450504307001, 0.66340082972807302, 0.89171490853171798, -14.301193838340501, -7.1767924210601599, 37.417730343433, 34.621199008384998, -12.2257905481279, 5.0337643040644098, 0.00077853683475417402, -4.0437466042030499, -3.2232682351578399, 0.038202731665628202, -12.153196028398099, 6.5027616010011799, 7.2973627140258399, -12.054113026894999, 23.6623418919025, 0.0029087480524890102, -0.465988240269751, -5.8215678299339997, -0.92982871489462304, 0.72875377435640498, -1.76856112702097, 3.9100682853776498, 4.3638012685037904, -12.532035664209801, -10.8596693966264, 12.5729914998231, -1.17795314966104, -0.00047116201805309901, 2.7712702890005598, 1.4259517039641101, -0.060855532638316702, 9.8783846948200704, -5.3156162802238898, -6.24217543532784, 4.0955113938692902, -22.6133771249789, 0.0576846298115802, 0.37261538596098298, -5.69311024324454, 6.6165547759347501, -0.31572322723037299, 1.2076815066994999, -7.13883450856141, -3.0036796657518701, 12.888731168100399, 10.144844547714699, -3.4202567509716602, 2.2424073656324301, 0.00046719815518450402, -6.1786048720593501, -4.9366254575058903, 0.121293000821164, -13.5354546658637, 11.122151465656, 8.2996176249675795, -7.8492497139147304, 53.792699096533298, -0.056207389907105297, -0.72284563910330601, -0.034988476570927102, -5.8914910450597402, -0.57259031868870103, -1.3110690999933601, 8.9888650972260002, 6.8430482968640902, -26.406527264610599, -25.8419474444987, 8.95444342115516, -4.1168180484580699, 0.00068908057573134802, -2.0076563509740999, -3.65231424825159, 0.042894239647239998, -9.7520285174303201, 7.9819862061298199, 6.2214414143151, -1.1841920217922099, 31.911005041941699, -0.080053013664620296, -0.54185675163812796, 8.0781654837979193, -9.3493294125201594, -1.24083642122091, -1.6208022544009499, 8.8607449463367196, 2.3445831189331501, -16.218420387174199, -15.8119148955707, 1.7389982134136399, -1.0509978817476, -3.48584361237575e-05, 0.61330220442703598, 2.33052219623813, -0.0057796507046079101, 5.3801162861110896, -1.7460100802854299, -3.4260231079769401, 1.85323155008146, -1.34565392401789, 0.0020702237459098, 0.147768044797361, -0.43649104760725999, 0.997972495465969, 0.056933085588242997, 0.0077486424610570597, -0.89070134502194598, -0.68148789029708001, 0.89518325797891696, 0.16523545732706499, -2.8298454160600501, 0.26096748561569599, -3.9951230141139501e-05, 2.6625953366596802, 0.159171360187916, -0.0080654609832386693, 14.485659114429501, 0.26188806209423798, -8.9564367313419204, 9.5170929366304993, 3.6594343436186199, 0.017879567938259198, 0.0042052494877241001, -1.4377710841437801, 5.8763150360799203, 0.47441391996743998, -0.014783250610591801, -7.06163381200634, -2.9885184999935599, -1.42889911045556, -2.4433038426403901, -9.8958894810457991, 0.55194555716779503, -5.7250805560848302e-05, 0.98372766353792995, 3.2392588139392098, -0.0119630481344816, 0.14153713576169, -2.73924503033615, 0.060309030316031902, 2.34167965625057, -3.8604817562043001, 0.012593073725828199, 0.22349082635471901, -0.35749918018293803, 2.0835157939561699, 0.13368765195851301, 0.0515445449292352, -2.95655438325227, -1.09680637412728, 2.2418386652533302, 1.2169977713442901, -1.20005576483735, 0.48385142427875799}; N_updates_p = &N_updates1; +assert(Dim_p != NULL); +assert(N_updates_p != NULL); +assert(Updates1 != NULL); +assert(Updates_index1 != NULL); +assert(breakdown_p != NULL); +assert(Slater_inv1 != NULL); rc = qmckl_sherman_morrison(context, Dim_p, N_updates_p, Updates1, Updates_index1, breakdown_p, Slater_inv1); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { @@ -355,7 +357,7 @@ qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, const double* Updates, const uint64_t* Updates_index, const double* breakdown_p, - double * Slater_inv) { + double* Slater_inv) { /* C := S^{-1} * U, dim x 2 B := 1 + V * C, 2 x 2 @@ -483,7 +485,11 @@ qmckl_exit_code qmckl_woodbury_2_c_(const qmckl_context context, *** Test :noexport: #+begin_src c :tangle (eval c_test) - +assert(Dim_p != NULL); +assert(Updates2 != NULL); +assert(Updates_index2 != NULL); +assert(breakdown_p != NULL); +assert(Slater_inv2 != NULL); rc = qmckl_woodbury_2(context, Dim_p, Updates2, Updates_index2, breakdown_p, Slater_inv2); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { @@ -568,7 +574,7 @@ qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, const double* Updates, const uint64_t* Updates_index, const double* breakdown_p, - double * Slater_inv) { + double* Slater_inv) { /* C := S^{-1} * U, dim x 3 B := 1 + V * C, 3 x 3 @@ -711,6 +717,11 @@ qmckl_exit_code qmckl_woodbury_3_c_(const qmckl_context context, *** Test :noexport: #+begin_src c :tangle (eval c_test) +assert(Dim_p != NULL); +assert(Updates3 != NULL); +assert(Updates_index3 != NULL); +assert(breakdown_p != NULL); +assert(Slater_inv3_1 != NULL); rc = qmckl_woodbury_3(context, Dim_p, Updates3, Updates_index3, breakdown_p, Slater_inv3_1); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { @@ -801,7 +812,7 @@ qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, const double* Updates, const uint64_t* Updates_index, const double* breakdown, - double * Slater_inv) { + double* Slater_inv) { double later_updates[*Dim * *N_updates]; uint64_t later_index[*N_updates]; @@ -885,6 +896,12 @@ qmckl_exit_code qmckl_sherman_morrison_splitting_c_(const qmckl_context context, #+begin_src c :tangle (eval c_test) N_updates_p = &N_updates3; +assert(Dim_p != NULL); +assert(N_updates_p != NULL); +assert(Updates3 != NULL); +assert(Updates_index3 != NULL); +assert(breakdown_p != NULL); +assert(Slater_inv3_2 != NULL); rc = qmckl_sherman_morrison_splitting(context, Dim_p, N_updates_p, Updates3, Updates_index3, breakdown_p, Slater_inv3_2); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { @@ -970,7 +987,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, const double* Updates, const uint64_t* Updates_index, const double* breakdown_p, - double * Slater_inv) { + double* Slater_inv) { const uint64_t Dim = *Dim_p; const uint64_t N_updates = *N_updates_p; @@ -1096,12 +1113,18 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s_c_(const qmckl_context context, #+begin_src c :tangle (eval c_test) N_updates_p = &N_updates5; -rc = qmckl_sherman_morrison_smw32s(context, Dim_p, N_updates_p, Updates5, Updates_index5, breakdown_p, Slater_inv5_3); +assert(Dim_p != NULL); +assert(N_updates_p != NULL); +assert(Updates5 != NULL); +assert(Updates_index5 != NULL); +assert(breakdown_p != NULL); +assert(Slater_inv5 != NULL); +rc = qmckl_sherman_morrison_smw32s(context, Dim_p, N_updates_p, Updates5, Updates_index5, breakdown_p, Slater_inv5); for (unsigned int i = 0; i < Dim; i++) { for (unsigned int j = 0; j < Dim; j++) { res[i * Dim + j] = 0; for (unsigned int k = 0; k < Dim; k++) { - res[i * Dim + j] += Slater5[i * Dim + k] * Slater_inv5_3[k * Dim + j]; + res[i * Dim + j] += Slater5[i * Dim + k] * Slater_inv5[k * Dim + j]; } } } @@ -1275,8 +1298,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco #+begin_src c :comments link :tangle (eval c_test) assert (qmckl_context_destroy(context) == QMCKL_SUCCESS); return 0; + } - #+end_src # -*- mode: org -*-