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Code generator for simint vectorized integrals
License: Other
simint-generator's Introduction
Generator for Simint two-electron integral library This code is intended for advanced users. Most users should instead use the generated code found at http://www.bennyp.org/research/simint -------------- Usage -------------- mkdir build; cd build CC=icc CXX=icpc cmake ../ make cd .. # change params below as needed ./create.py -g build/generator/ostei -l 3 -p 3 outdir
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dmejiarsimint-generator's Issues
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 35)
I'm working on this. Seems like an issue with integer width, or just how interfaces are defined.
make[3]: Entering directory '/home/jhammond/NWChem/github/src/NWints/simint/source'
Compiling nwcsim_facef90.F...
Compiling nwcsim_hf2.F...
Compiling nwcsimint_test.F...
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 35)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 35)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 35)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 37)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 37)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 37)
0 inform, 0 warnings, 6 severes, 0 fatal for nwcsim_hf2
NVFORTRAN-S-0450-Argument number 1 to simint_eri_worksize: kind mismatch (nwcsimint_test.F: 31)
NVFORTRAN-S-0450-Argument number 2 to simint_eri_worksize: kind mismatch (nwcsimint_test.F: 31)
NVFORTRAN-S-0450-Argument number 1 to simint_create_shell: kind mismatch (nwcsimint_test.F: 50)
NVFORTRAN-S-0450-Argument number 2 to simint_create_shell: kind mismatch (nwcsimint_test.F: 50)
NVFORTRAN-S-0450-Argument number 1 to simint_create_shell: kind mismatch (nwcsimint_test.F: 54)
NVFORTRAN-S-0450-Argument number 2 to simint_create_shell: kind mismatch (nwcsimint_test.F: 54)
NVFORTRAN-S-0450-Argument number 1 to simint_normalize_shells: kind mismatch (nwcsimint_test.F: 56)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 61)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 61)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 61)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 62)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 62)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 62)
NVFORTRAN-S-0450-Argument number 1 to simint_create_shell: kind mismatch (nwcsimint_test.F: 90)
NVFORTRAN-S-0450-Argument number 2 to simint_create_shell: kind mismatch (nwcsimint_test.F: 90)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 103)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 103)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 103)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 105)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 105)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 105)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 120)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 120)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsimint_test.F: 120)
0 inform, 0 warnings, 24 severes, 0 fatal for nwcsim_f90test
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 103)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 103)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 103)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 105)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 105)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 105)
0 inform, 0 warnings, 6 severes, 0 fatal for nwcsim_hf2_3c
make[3]: *** [../../../config/makefile.h:3144: /home/jhammond/NWChem/github/lib/LINUX64/libnwints.a(nwcsimint_test.o)] Error 2
make[3]: *** Waiting for unfinished jobs....
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 148)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 148)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 148)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 150)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 150)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 150)
0 inform, 0 warnings, 6 severes, 0 fatal for nwcsim_hf2_2c
NVFORTRAN-S-0450-Argument number 1 to simint_create_shell: kind mismatch (nwcsim_facef90.F: 109)
NVFORTRAN-S-0450-Argument number 2 to simint_create_shell: kind mismatch (nwcsim_facef90.F: 109)
NVFORTRAN-S-0450-Argument number 1 to simint_create_shell: kind mismatch (nwcsim_facef90.F: 116)
NVFORTRAN-S-0450-Argument number 2 to simint_create_shell: kind mismatch (nwcsim_facef90.F: 116)
NVFORTRAN-S-0450-Argument number 1 to simint_eri_worksize: kind mismatch (nwcsim_facef90.F: 127)
NVFORTRAN-S-0450-Argument number 2 to simint_eri_worksize: kind mismatch (nwcsim_facef90.F: 127)
NVFORTRAN-S-0450-Argument number 1 to simint_eri_workmem: kind mismatch (nwcsim_facef90.F: 129)
NVFORTRAN-S-0450-Argument number 2 to simint_eri_workmem: kind mismatch (nwcsim_facef90.F: 129)
0 inform, 0 warnings, 8 severes, 0 fatal for nwcsim_init
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 193)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 193)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 193)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 195)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 195)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 195)
0 inform, 0 warnings, 6 severes, 0 fatal for nwcsim_hf2d
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 236)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 236)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 236)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 238)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 238)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 238)
0 inform, 0 warnings, 6 severes, 0 fatal for nwcsim_hf2d_2c
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 279)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 279)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 279)
NVFORTRAN-S-0450-Argument number 1 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 281)
NVFORTRAN-S-0450-Argument number 3 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 281)
NVFORTRAN-S-0450-Argument number 6 to simint_create_multi_shellpair: kind mismatch (nwcsim_hf2.F: 281)
0 inform, 0 warnings, 6 severes, 0 fatal for nwcsim_hf2d_3c
make[3]: *** [../../../config/makefile.h:3144: /home/jhammond/NWChem/github/lib/LINUX64/libnwints.a(nwcsim_hf2.o)] Error 2
make[3]: *** [../../../config/makefile.h:3144: /home/jhammond/NWChem/github/lib/LINUX64/libnwints.a(nwcsim_facef90.o)] Error 2
make[3]: Leaving directory '/home/jhammond/NWChem/github/src/NWints/simint/source'
make[2]: *** [../../../config/makelib.h:146: optimized] Error 2
make[2]: Leaving directory '/home/jhammond/NWChem/github/src/NWints/simint/source'
make[1]: *** [../../config/makelib.h:224: subdirs] Error 1
make[1]: Leaving directory '/home/jhammond/NWChem/github/src/NWints/simint'
make: *** [../config/makelib.h:224: subdirs] Error 1
simint_ostei_worksize code generation in ostei_config.h
When using code generator with arguments l=1 and d=1 simint_ostei_worksize(1,1) returns 59840,
while using code generator with arguments l=2 and d=1 simint_ostei_worksize(1,1) returns 10624
Comparison of ostei_config.h
First generated with ./create.py -g build/generator/ostei -l 1 -p 3 -d 1 ,
second with ./create.py -g build/generator/ostei -l 2 -p 3 -d 1
diff simint.v8edo.new_l1_p3_d1/build/stage/simint/ostei/ostei_config.h simint.v8edo.new_l2_p3_d1/build/stage/simint/ostei/ostei_config.h
5c5
< #define SIMINT_OSTEI_MAXAM 1
---
> #define SIMINT_OSTEI_MAXAM 2
7c7
< #define SIMINT_OSTEI_DERIV1_MAXAM (SIMINT_OSTEI_MAXDER > 0 ? 1 : -1)
---
> #define SIMINT_OSTEI_DERIV1_MAXAM (SIMINT_OSTEI_MAXDER > 0 ? 2 : -1)
12c12
< static const size_t nelements[2][2] = {
---
> static const size_t nelements[2][3] = {
15c15,16
< (SIMINT_SIMD_ROUND(SIMINT_NSHELL_SIMD*522) + SIMINT_SIMD_ROUND(1323) + SIMINT_SIMD_LEN*495),
---
> (SIMINT_SIMD_ROUND(SIMINT_NSHELL_SIMD*81) + SIMINT_SIMD_ROUND(81) + SIMINT_SIMD_LEN*149),
> (SIMINT_SIMD_ROUND(SIMINT_NSHELL_SIMD*5386) + SIMINT_SIMD_ROUND(37116) + SIMINT_SIMD_LEN*5801),
19c20,21
< (SIMINT_SIMD_ROUND(SIMINT_NSHELL_SIMD*522) + SIMINT_SIMD_ROUND(1323) + SIMINT_SIMD_LEN*495),
---
> (SIMINT_SIMD_ROUND(SIMINT_NSHELL_SIMD*81) + SIMINT_SIMD_ROUND(81) + SIMINT_SIMD_LEN*149),
> (SIMINT_SIMD_ROUND(SIMINT_NSHELL_SIMD*5386) + SIMINT_SIMD_ROUND(37116) + SIMINT_SIMD_LEN*5801),Recommend Projects
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