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Merge branch 'master' into fix_fsapt_tests

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raimis committed Sep 27, 2018
2 parents 45cd85b + 81b7428 commit 3cefa88fdefc2bba553610ebacfe75571055bb9b
Showing with 28,080 additions and 25,539 deletions.
  1. +9 −0 doc/sphinxman/source/prog_style_c.rst
  2. +0 −2 psi4/src/psi4/ccenergy/ccenergy.cc
  3. +438 −464 psi4/src/psi4/cclambda/BL2_AO.cc
  4. +115 −120 psi4/src/psi4/cclambda/DL2.cc
  5. +128 −131 psi4/src/psi4/cclambda/FaeL2.cc
  6. +124 −126 psi4/src/psi4/cclambda/FmiL2.cc
  7. +171 −178 psi4/src/psi4/cclambda/G.cc
  8. +227 −238 psi4/src/psi4/cclambda/GL2.cc
  9. +649 −681 psi4/src/psi4/cclambda/L1.cc
  10. +281 −265 psi4/src/psi4/cclambda/L1FL2.cc
  11. +53 −52 psi4/src/psi4/cclambda/L2.cc
  12. +531 −537 psi4/src/psi4/cclambda/L3_AAA.cc
  13. +515 −524 psi4/src/psi4/cclambda/L3_AAB.cc
  14. +197 −198 psi4/src/psi4/cclambda/Lamp_write.cc
  15. +26 −25 psi4/src/psi4/cclambda/Lmag.cc
  16. +97 −97 psi4/src/psi4/cclambda/Lnorm.cc
  17. +26 −24 psi4/src/psi4/cclambda/Local.h
  18. +51 −53 psi4/src/psi4/cclambda/Lsave.cc
  19. +48 −46 psi4/src/psi4/cclambda/MOInfo.h
  20. +36 −35 psi4/src/psi4/cclambda/Params.h
  21. +31 −30 psi4/src/psi4/cclambda/WabeiL1.cc
  22. +427 −434 psi4/src/psi4/cclambda/WefabL2.cc
  23. +193 −197 psi4/src/psi4/cclambda/WejabL2.cc
  24. +136 −141 psi4/src/psi4/cclambda/WijmbL2.cc
  25. +62 −64 psi4/src/psi4/cclambda/WijmnL2.cc
  26. +239 −242 psi4/src/psi4/cclambda/WmbejL2.cc
  27. +124 −126 psi4/src/psi4/cclambda/c_clean.cc
  28. +639 −671 psi4/src/psi4/cclambda/cache.cc
  29. +84 −84 psi4/src/psi4/cclambda/cc2_Gai.cc
  30. +391 −409 psi4/src/psi4/cclambda/cc2_L1.cc
  31. +28 −27 psi4/src/psi4/cclambda/cc2_L2.cc
  32. +157 −164 psi4/src/psi4/cclambda/cc2_faeL2.cc
  33. +153 −157 psi4/src/psi4/cclambda/cc2_fmiL2.cc
  34. +18 −16 psi4/src/psi4/cclambda/cc2_hbar_extra.cc
  35. +160 −160 psi4/src/psi4/cclambda/cc3_l3l1.cc
  36. +1,497 −1,502 psi4/src/psi4/cclambda/cc3_l3l2.cc
  37. +185 −186 psi4/src/psi4/cclambda/cc3_t3x.cc
  38. +584 −584 psi4/src/psi4/cclambda/cc3_t3z.cc
  39. +388 −423 psi4/src/psi4/cclambda/cclambda.cc
  40. +33 −8 psi4/src/psi4/cclambda/cclambda.h
  41. +141 −144 psi4/src/psi4/cclambda/check_ortho.cc
  42. +66 −69 psi4/src/psi4/cclambda/check_sum.cc
  43. +123 −123 psi4/src/psi4/cclambda/converged.cc
  44. +527 −535 psi4/src/psi4/cclambda/denom.cc
  45. +793 −826 psi4/src/psi4/cclambda/diis.cc
  46. +114 −116 psi4/src/psi4/cclambda/dijabL2.cc
  47. +92 −119 psi4/src/psi4/cclambda/get_moinfo.cc
  48. +383 −411 psi4/src/psi4/cclambda/get_params.cc
  49. +2 −2 psi4/src/psi4/cclambda/globals.h
  50. +77 −76 psi4/src/psi4/cclambda/halftrans.cc
  51. +20 −18 psi4/src/psi4/cclambda/hbar_extra.cc
  52. +336 −346 psi4/src/psi4/cclambda/init_amps.cc
  53. +197 −213 psi4/src/psi4/cclambda/local.cc
  54. +74 −75 psi4/src/psi4/cclambda/ortho_Rs.cc
  55. +182 −178 psi4/src/psi4/cclambda/overlap.cc
  56. +190 −186 psi4/src/psi4/cclambda/overlap_LAMPS.cc
  57. +287 −300 psi4/src/psi4/cclambda/projections.cc
  58. +140 −143 psi4/src/psi4/cclambda/pseudoenergy.cc
  59. +88 −89 psi4/src/psi4/cclambda/sort_amps.cc
  60. +16 −16 psi4/src/psi4/cclambda/spinad_amps.cc
  61. +8 −7 psi4/src/psi4/cclambda/status.cc
  62. +8 −8 psi4/src/psi4/cclambda/update.cc
  63. +0 −2 psi4/src/psi4/dcft/dcft_sort_mo_tpdm.cc
  64. +101 −95 psi4/src/psi4/libdpd/3d_sort.cc
  65. +23 −35 psi4/src/psi4/libdpd/4mat_irrep_print.cc
  66. +132 −141 psi4/src/psi4/libdpd/T3_AAA.cc
  67. +133 −146 psi4/src/psi4/libdpd/T3_AAB.cc
  68. +124 −139 psi4/src/psi4/libdpd/T3_RHF.cc
  69. +112 −131 psi4/src/psi4/libdpd/T3_RHF_ic.cc
  70. +44 −45 psi4/src/psi4/libdpd/block_matrix.cc
  71. +2 −4 psi4/src/psi4/libdpd/buf4_axpbycz.cc
  72. +32 −40 psi4/src/psi4/libdpd/buf4_axpy.cc
  73. +2 −3 psi4/src/psi4/libdpd/buf4_close.cc
  74. +37 −51 psi4/src/psi4/libdpd/buf4_copy.cc
  75. +4 −7 psi4/src/psi4/libdpd/buf4_dirprd.cc
  76. +27 −46 psi4/src/psi4/libdpd/buf4_dot.cc
  77. +6 −8 psi4/src/psi4/libdpd/buf4_dot_self.cc
  78. +27 −28 psi4/src/psi4/libdpd/buf4_dump.cc
  79. +20 −25 psi4/src/psi4/libdpd/buf4_init.cc
  80. +10 −13 psi4/src/psi4/libdpd/buf4_mat_irrep_close.cc
  81. +7 −9 psi4/src/psi4/libdpd/buf4_mat_irrep_close_block.cc
  82. +8 −13 psi4/src/psi4/libdpd/buf4_mat_irrep_init.cc
  83. +3 −5 psi4/src/psi4/libdpd/buf4_mat_irrep_init_block.cc
  84. +366 −375 psi4/src/psi4/libdpd/buf4_mat_irrep_rd.cc
  85. +343 −353 psi4/src/psi4/libdpd/buf4_mat_irrep_rd_block.cc
  86. +4 −5 psi4/src/psi4/libdpd/buf4_mat_irrep_row_close.cc
  87. +3 −4 psi4/src/psi4/libdpd/buf4_mat_irrep_row_init.cc
  88. +319 −327 psi4/src/psi4/libdpd/buf4_mat_irrep_row_rd.cc
  89. +142 −143 psi4/src/psi4/libdpd/buf4_mat_irrep_row_wrt.cc
  90. +4 −7 psi4/src/psi4/libdpd/buf4_mat_irrep_row_zero.cc
  91. +26 −28 psi4/src/psi4/libdpd/buf4_mat_irrep_shift13.cc
  92. +34 −34 psi4/src/psi4/libdpd/buf4_mat_irrep_shift31.cc
  93. +214 −212 psi4/src/psi4/libdpd/buf4_mat_irrep_wrt.cc
  94. +134 −134 psi4/src/psi4/libdpd/buf4_mat_irrep_wrt_block.cc
  95. +18 −23 psi4/src/psi4/libdpd/buf4_print.cc
  96. +29 −33 psi4/src/psi4/libdpd/buf4_scm.cc
  97. +40 −50 psi4/src/psi4/libdpd/buf4_scmcopy.cc
  98. +1,254 −1,269 psi4/src/psi4/libdpd/buf4_sort.cc
  99. +1,408 −1,497 psi4/src/psi4/libdpd/buf4_sort_axpy.cc
  100. +633 −649 psi4/src/psi4/libdpd/buf4_sort_ooc.cc
  101. +15 −17 psi4/src/psi4/libdpd/buf4_symm.cc
  102. +6 −8 psi4/src/psi4/libdpd/buf4_symm2.cc
  103. +11 −13 psi4/src/psi4/libdpd/buf4_trace.cc
  104. +148 −147 psi4/src/psi4/libdpd/cc3_sigma_RHF.cc
  105. +186 −209 psi4/src/psi4/libdpd/cc3_sigma_RHF_ic.cc
  106. +309 −348 psi4/src/psi4/libdpd/cc3_sigma_UHF.cc
  107. +34 −45 psi4/src/psi4/libdpd/close.cc
  108. +55 −32 psi4/src/psi4/libdpd/contract222.cc
  109. +160 −132 psi4/src/psi4/libdpd/contract244.cc
  110. +40 −37 psi4/src/psi4/libdpd/contract422.cc
  111. +146 −125 psi4/src/psi4/libdpd/contract424.cc
  112. +100 −95 psi4/src/psi4/libdpd/contract442.cc
  113. +110 −98 psi4/src/psi4/libdpd/contract444.cc
  114. +29 −37 psi4/src/psi4/libdpd/contract444_df.cc
  115. +26 −28 psi4/src/psi4/libdpd/dot13.cc
  116. +26 −28 psi4/src/psi4/libdpd/dot14.cc
  117. +26 −29 psi4/src/psi4/libdpd/dot23.cc
  118. +26 −28 psi4/src/psi4/libdpd/dot24.cc
  119. +0 −49 psi4/src/psi4/libdpd/dpd.gbl
  120. +237 −246 psi4/src/psi4/libdpd/dpd.h
  121. +63 −78 psi4/src/psi4/libdpd/dpdmospace.cc
  122. +4 −5 psi4/src/psi4/libdpd/dpdmospace.h
  123. +4 −7 psi4/src/psi4/libdpd/error.cc
  124. +2 −5 psi4/src/psi4/libdpd/file2_axpbycz.cc
  125. +11 −17 psi4/src/psi4/libdpd/file2_axpy.cc
  126. +57 −83 psi4/src/psi4/libdpd/file2_cache.cc
  127. +6 −5 psi4/src/psi4/libdpd/file2_close.cc
  128. +8 −11 psi4/src/psi4/libdpd/file2_copy.cc
  129. +4 −9 psi4/src/psi4/libdpd/file2_dirprd.cc
  130. +5 −10 psi4/src/psi4/libdpd/file2_dot.cc
  131. +6 −10 psi4/src/psi4/libdpd/file2_dot_self.cc
  132. +11 −16 psi4/src/psi4/libdpd/file2_init.cc
  133. +6 −9 psi4/src/psi4/libdpd/file2_mat_close.cc
  134. +5 −7 psi4/src/psi4/libdpd/file2_mat_init.cc
  135. +28 −37 psi4/src/psi4/libdpd/file2_mat_print.cc
  136. +9 −10 psi4/src/psi4/libdpd/file2_mat_rd.cc
  137. +9 −10 psi4/src/psi4/libdpd/file2_mat_wrt.cc
  138. +13 −19 psi4/src/psi4/libdpd/file2_print.cc
  139. +9 −10 psi4/src/psi4/libdpd/file2_scm.cc
  140. +9 −11 psi4/src/psi4/libdpd/file2_trace.cc
  141. +146 −207 psi4/src/psi4/libdpd/file4_cache.cc
  142. +6 −5 psi4/src/psi4/libdpd/file4_close.cc
  143. +24 −30 psi4/src/psi4/libdpd/file4_init.cc
  144. +20 −27 psi4/src/psi4/libdpd/file4_init_nocache.cc
  145. +6 −7 psi4/src/psi4/libdpd/file4_mat_irrep_close.cc
  146. +6 −7 psi4/src/psi4/libdpd/file4_mat_irrep_init.cc
  147. +9 −11 psi4/src/psi4/libdpd/file4_mat_irrep_rd.cc
  148. +15 −18 psi4/src/psi4/libdpd/file4_mat_irrep_rd_block.cc
  149. +4 −6 psi4/src/psi4/libdpd/file4_mat_irrep_row_close.cc
  150. +4 −5 psi4/src/psi4/libdpd/file4_mat_irrep_row_init.cc
  151. +14 −16 psi4/src/psi4/libdpd/file4_mat_irrep_row_rd.cc
  152. +16 −18 psi4/src/psi4/libdpd/file4_mat_irrep_row_wrt.cc
  153. +5 −8 psi4/src/psi4/libdpd/file4_mat_irrep_row_zero.cc
  154. +10 −12 psi4/src/psi4/libdpd/file4_mat_irrep_wrt.cc
  155. +17 −21 psi4/src/psi4/libdpd/file4_mat_irrep_wrt_block.cc
  156. +16 −23 psi4/src/psi4/libdpd/file4_print.cc
  157. +356 −391 psi4/src/psi4/libdpd/init.cc
  158. +2 −5 psi4/src/psi4/libdpd/memfree.cc
  159. +41 −32 psi4/src/psi4/libdpd/pairnum.cc
  160. +7 −16 psi4/src/psi4/libdpd/split.cc
  161. +13 −16 psi4/src/psi4/libdpd/trace42_13.cc
  162. +2 −4 psi4/src/psi4/libdpd/trans4_close.cc
  163. +4 −5 psi4/src/psi4/libdpd/trans4_init.cc
  164. +8 −11 psi4/src/psi4/libdpd/trans4_mat_irrep_close.cc
  165. +5 −7 psi4/src/psi4/libdpd/trans4_mat_irrep_init.cc
  166. +5 −6 psi4/src/psi4/libdpd/trans4_mat_irrep_rd.cc
  167. +26 −28 psi4/src/psi4/libdpd/trans4_mat_irrep_shift13.cc
  168. +34 −37 psi4/src/psi4/libdpd/trans4_mat_irrep_shift31.cc
  169. +4 −5 psi4/src/psi4/libdpd/trans4_mat_irrep_wrt.cc
  170. +0 −3 psi4/src/psi4/libtrans/integraltransform.cc
  171. +1 −3 psi4/src/psi4/libtrans/integraltransform_oei.cc
  172. +0 −3 psi4/src/psi4/libtrans/integraltransform_sort_mo_tpdm.cc
  173. +0 −3 psi4/src/psi4/libtrans/integraltransform_sort_so_tei.cc
  174. +0 −3 psi4/src/psi4/libtrans/integraltransform_tei.cc
  175. +1 −4 psi4/src/psi4/libtrans/integraltransform_tei_1st_half.cc
  176. +1 −4 psi4/src/psi4/libtrans/integraltransform_tei_2nd_half.cc
  177. +0 −3 psi4/src/psi4/libtrans/integraltransform_tpdm.cc
  178. +1 −3 psi4/src/psi4/libtrans/integraltransform_tpdm_restricted.cc
  179. +1 −3 psi4/src/psi4/libtrans/integraltransform_tpdm_unrestricted.cc
  180. +966 −0 tests/cubeprop-frontier/CH2s_HOMO.cube.ref
  181. +966 −0 tests/cubeprop-frontier/CH2s_LUMO.cube.ref
  182. +966 −0 tests/cubeprop-frontier/CH2t_3_DOMO.cube.ref
  183. +966 −0 tests/cubeprop-frontier/CH2t_4_SOMO.cube.ref
  184. +966 −0 tests/cubeprop-frontier/CH2t_5_SOMO.cube.ref
  185. +966 −0 tests/cubeprop-frontier/CH2t_6_LVMO.cube.ref
  186. +6 −6 tests/cubeprop-frontier/CMakeLists.txt
  187. +0 −472 tests/cubeprop-frontier/O1_HOMO.cube.ref
  188. +0 −472 tests/cubeprop-frontier/O1_LUMO.cube.ref
  189. +0 −472 tests/cubeprop-frontier/O3_B2g_SOMO.cube.ref
  190. +0 −472 tests/cubeprop-frontier/O3_B3g_SOMO.cube.ref
  191. +0 −472 tests/cubeprop-frontier/O3_DOMO.cube.ref
  192. +0 −472 tests/cubeprop-frontier/O3_LVMO.cube.ref
  193. +17 −15 tests/cubeprop-frontier/input.dat
  194. +532 −0 tests/cubeprop-frontier/output.ref
@@ -105,6 +105,15 @@ Using ``auto`` reduces and/or avoids:
*Reference:* Items 2 and 5 in `[Effective Modern C++] <https://edisciplinas.usp.br/pluginfile.php/1995323/mod_resource/content/1/Effective%20Modern%20C%2B%2B%202014.pdf>`_
.. _`faq:printmem`:
Prefer `GiB` for memory printing
--------------------------------
As memory sizes get larger, we should work in giga (requires decimal printing to not round to zero) rather than mega units.
As it's what we're computing anyways, we should work in 1024-based (mebi, gibi, etc. https://en.wikipedia.org/wiki/Gibibyte) rather than 1000-based units.
As it's a unit, put it in brackets.
Note that users can supply MiB, GB, bytes, or whatever; this guideline is for output printing. ::
outfile->Printf(" DFHelper Memory: AOs need %.3f [GiB]; user supplied %.3f [GiB]. ",
(required * 8 / (1024 * 1024 * 1024.0)),
@@ -92,8 +92,6 @@ double CCEnergyWavefunction::compute_energy() {
double **geom, *zvals, value;
FILE *efile;
int **cachelist, *cachefiles;
dpdfile2 t1;
dpdbuf4 t2;
double *emp2_aa, *emp2_ab, *ecc_aa, *ecc_ab, tval;
moinfo_.iter = 0;
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