From d686bd8472f3a6737e4e3e1486467aee29caacfc Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 15 Jul 2014 20:11:25 +0200 Subject: [PATCH] Added save_dets for qmc --- src/BiInts/tests/test_mo.ref | 538 ++++++++++++++--------------- src/Bitmask/README.rst | 19 +- src/Dets/save_for_qmcchem.irp.f | 4 +- src/Full_CI/README.rst | 10 + src/Hartree_Fock/Fock_matrix.irp.f | 2 +- src/Makefile.common | 9 + 6 files changed, 303 insertions(+), 279 deletions(-) diff --git a/src/BiInts/tests/test_mo.ref b/src/BiInts/tests/test_mo.ref index 64236c16..39a2d4b8 100644 --- a/src/BiInts/tests/test_mo.ref +++ b/src/BiInts/tests/test_mo.ref @@ -1,35 +1,35 @@ data = { 'AlCl.ezfio' : { - 'closed EE 1' : 324.558582414905, -'closed EE 2' : 324.558582414905, + 'closed EE 1' : 324.558582415337, +'closed EE 2' : 324.558582415251, }, 'Al.ezfio' : { - 'closed EE 1' : 90.5777113625241, -'closed EE 2' : 90.5777113625241, + 'closed EE 1' : 90.5777113625452, +'closed EE 2' : 90.5777113625304, }, 'Al+.ezfio' : { - 'closed EE 1' : 91.1038060726069, -'closed EE 2' : 91.1038060726069, + 'closed EE 1' : 91.1038060726132, +'closed EE 2' : 91.1038060726133, }, 'AlH2.ezfio' : { - 'closed EE 1' : 98.3719807606798, -'closed EE 2' : 98.3719807606798, + 'closed EE 1' : 98.3719807606995, +'closed EE 2' : 98.3719807606861, }, 'AlH3.ezfio' : { - 'closed EE 1' : 108.302937519334, -'closed EE 2' : 108.302937519334, + 'closed EE 1' : 108.302937519134, +'closed EE 2' : 108.302937519340, }, 'AlH.ezfio' : { - 'closed EE 1' : 98.9145192650839, -'closed EE 2' : 98.9145192650840, + 'closed EE 1' : 98.9145192650896, +'closed EE 2' : 98.9145192650903, }, 'BCl.ezfio' : { - 'closed EE 1' : 208.634536012604, -'closed EE 2' : 208.634536012604, + 'closed EE 1' : 208.634536013042, +'closed EE 2' : 208.634536012943, }, 'BeCl.ezfio' : { - 'closed EE 1' : 195.444918282930, -'closed EE 2' : 195.444918282930, + 'closed EE 1' : 195.444918283265, +'closed EE 2' : 195.444918283272, }, 'Be.ezfio' : { 'closed EE 1' : 4.48870995906808, @@ -56,12 +56,12 @@ data = { 'closed EE 2' : 47.0129379224257, }, 'BeOH.ezfio' : { - 'closed EE 1' : 47.4028914563698, + 'closed EE 1' : 47.4028914563898, 'closed EE 2' : 47.4028914563699, }, 'BeS.ezfio' : { - 'closed EE 1' : 177.015003603283, -'closed EE 2' : 177.015003603283, + 'closed EE 1' : 177.015003603358, +'closed EE 2' : 177.015003603363, }, 'B.ezfio' : { 'closed EE 1' : 5.86836144054385, @@ -76,7 +76,7 @@ data = { 'closed EE 2' : 9.81808544693429, }, 'BH3.ezfio' : { - 'closed EE 1' : 15.1717043731451, + 'closed EE 1' : 15.1717043731130, 'closed EE 2' : 15.1717043731451, }, 'BH.ezfio' : { @@ -88,8 +88,8 @@ data = { 'closed EE 2' : 49.5136873773458, }, 'BS.ezfio' : { - 'closed EE 1' : 179.821585612440, -'closed EE 2' : 179.821585612440, + 'closed EE 1' : 179.821585612621, +'closed EE 2' : 179.821585612517, }, 'C2.ezfio' : { 'closed EE 1' : 40.1231033865378, @@ -104,7 +104,7 @@ data = { 'closed EE 2' : 38.8766222477488, }, 'C2H3.ezfio' : { - 'closed EE 1' : 47.7914785306565, + 'closed EE 1' : 47.7914785306156, 'closed EE 2' : 47.7914785306565, }, 'C2H3+.ezfio' : { @@ -112,28 +112,28 @@ data = { 'closed EE 2' : 49.4434863942287, }, 'C2H4.ezfio' : { - 'closed EE 1' : 58.5903661553289, -'closed EE 2' : 58.5903661553289, + 'closed EE 1' : 58.5903661495091, +'closed EE 2' : 58.5903661495091, }, 'C2H4+.ezfio' : { - 'closed EE 1' : 46.7998200186867, -'closed EE 2' : 46.7998200186867, + 'closed EE 1' : 46.7998167376636, +'closed EE 2' : 46.7998167376636, }, 'C2H5.ezfio' : { - 'closed EE 1' : 55.8603707369579, + 'closed EE 1' : 55.8603707369848, 'closed EE 2' : 55.8603707369579, }, 'C2H6.ezfio' : { - 'closed EE 1' : 67.4197879713110, -'closed EE 2' : 67.4197879713110, + 'closed EE 1' : 67.4197878987063, +'closed EE 2' : 67.4197878993802, }, 'C2H.ezfio' : { 'closed EE 1' : 39.7900369326287, 'closed EE 2' : 39.7900369326287, }, 'CCl.ezfio' : { - 'closed EE 1' : 211.300421685341, -'closed EE 2' : 211.300421685341, + 'closed EE 1' : 211.300421685703, +'closed EE 2' : 211.300421685683, }, 'C-.ezfio' : { 'closed EE 1' : 7.05771157003715, @@ -164,16 +164,16 @@ data = { 'closed EE 2' : 17.4188239002266, }, 'CH3-.ezfio' : { - 'closed EE 1' : 25.0313032464124, + 'closed EE 1' : 25.0313032463617, 'closed EE 2' : 25.0313032464124, }, 'CH3.ezfio' : { - 'closed EE 1' : 18.1591167157867, + 'closed EE 1' : 18.1591167157599, 'closed EE 2' : 18.1591167157867, }, 'CH4.ezfio' : { - 'closed EE 1' : 26.0266758124906, -'closed EE 2' : 26.0266758124906, + 'closed EE 1' : 26.0265966210528, +'closed EE 2' : 26.0265966210528, }, 'CH4+.ezfio' : { 'closed EE 1' : 18.4277974866956, @@ -188,48 +188,48 @@ data = { 'closed EE 2' : 12.0822231062757, }, 'Cl2-.ezfio' : { - 'closed EE 1' : 402.640083303950, -'closed EE 2' : 402.640083303950, + 'closed EE 1' : 402.640083304669, +'closed EE 2' : 402.640083304609, }, 'Cl2.ezfio' : { - 'closed EE 1' : 424.999305982646, -'closed EE 2' : 424.999305982646, + 'closed EE 1' : 424.999305983269, +'closed EE 2' : 424.999305983311, }, 'Cl2+.ezfio' : { - 'closed EE 1' : 403.699656314352, -'closed EE 2' : 403.699656314352, + 'closed EE 1' : 403.699656315004, +'closed EE 2' : 403.699656315004, }, 'Cl-.ezfio' : { - 'closed EE 1' : 182.315774242301, -'closed EE 2' : 182.315774242301, + 'closed EE 1' : 182.315774242643, +'closed EE 2' : 182.315774242643, }, 'Cl.ezfio' : { - 'closed EE 1' : 165.708433341083, -'closed EE 2' : 165.708433341083, + 'closed EE 1' : 165.708433341420, +'closed EE 2' : 165.708433341420, }, 'Cl+.ezfio' : { - 'closed EE 1' : 149.153812153355, -'closed EE 2' : 149.153812153355, + 'closed EE 1' : 149.153812153686, +'closed EE 2' : 149.153812153686, }, 'ClH2+.ezfio' : { - 'closed EE 1' : 182.752491213256, -'closed EE 2' : 182.752491213256, + 'closed EE 1' : 182.752491213598, +'closed EE 2' : 182.752491213598, }, 'ClH.ezfio' : { - 'closed EE 1' : 182.670551137230, -'closed EE 2' : 182.670551137230, + 'closed EE 1' : 182.670551137586, +'closed EE 2' : 182.670551137570, }, 'ClH+.ezfio' : { - 'closed EE 1' : 165.293780638172, -'closed EE 2' : 165.293780638173, + 'closed EE 1' : 165.293780638509, +'closed EE 2' : 165.293780638509, }, 'ClS.ezfio' : { - 'closed EE 1' : 385.383121274931, -'closed EE 2' : 385.383121274930, + 'closed EE 1' : 385.383121275565, +'closed EE 2' : 385.383121275337, }, 'ClSiH3.ezfio' : { - 'closed EE 1' : 372.438993107135, -'closed EE 2' : 372.438993107135, + 'closed EE 1' : 372.438993105741, +'closed EE 2' : 372.438993107479, }, 'CN-.ezfio' : { 'closed EE 1' : 55.3634598896834, @@ -244,52 +244,52 @@ data = { 'closed EE 2' : 125.996179019206, }, 'CO.ezfio' : { - 'closed EE 1' : 62.7277716680935, -'closed EE 2' : 62.7277716680935, + 'closed EE 1' : 62.7277716680936, +'closed EE 2' : 62.7277716680936, }, 'CO+.ezfio' : { 'closed EE 1' : 52.0195509066479, 'closed EE 2' : 52.0195509066479, }, 'COS.ezfio' : { - 'closed EE 1' : 270.489723945602, -'closed EE 2' : 270.489723945602, + 'closed EE 1' : 270.489723945284, +'closed EE 2' : 270.489723945678, }, 'CP.ezfio' : { - 'closed EE 1' : 165.971793851384, -'closed EE 2' : 165.971793851384, + 'closed EE 1' : 165.971793851474, +'closed EE 2' : 165.971793851438, }, 'CS2.ezfio' : { - 'closed EE 1' : 423.875970822168, -'closed EE 2' : 423.875970822168, + 'closed EE 1' : 423.875970822643, +'closed EE 2' : 423.875970822330, }, 'CS.ezfio' : { - 'closed EE 1' : 196.921558162368, -'closed EE 2' : 196.921558162368, + 'closed EE 1' : 196.921558162520, +'closed EE 2' : 196.921558162445, }, 'CS+.ezfio' : { - 'closed EE 1' : 183.069302647335, -'closed EE 2' : 183.069302647335, + 'closed EE 1' : 183.069302647489, +'closed EE 2' : 183.069302647425, }, 'CSi.ezfio' : { - 'closed EE 1' : 136.312971309338, -'closed EE 2' : 136.312971309338, + 'closed EE 1' : 136.312971309383, +'closed EE 2' : 136.312971309344, }, 'F2.ezfio' : { 'closed EE 1' : 109.585824055034, 'closed EE 2' : 109.585824055034, }, 'FAl.ezfio' : { - 'closed EE 1' : 172.325596999036, -'closed EE 2' : 172.325596999036, + 'closed EE 1' : 172.325596998956, +'closed EE 2' : 172.325596999042, }, 'FCl.ezfio' : { - 'closed EE 1' : 263.221805107893, -'closed EE 2' : 263.221805107893, + 'closed EE 1' : 263.221805108161, +'closed EE 2' : 263.221805108222, }, 'FCl+.ezfio' : { - 'closed EE 1' : 243.357111584561, -'closed EE 2' : 243.357111584561, + 'closed EE 1' : 243.357111584881, +'closed EE 2' : 243.357111584884, }, 'F-.ezfio' : { 'closed EE 1' : 45.5103563743772, @@ -312,148 +312,148 @@ data = { 'closed EE 2' : 32.0919605510040, }, 'FMg.ezfio' : { - 'closed EE 1' : 147.731176556554, + 'closed EE 1' : 147.731176556556, 'closed EE 2' : 147.731176556554, }, 'FNa.ezfio' : { - 'closed EE 1' : 136.233398391838, + 'closed EE 1' : 136.233398391941, 'closed EE 2' : 136.233398391838, }, 'FP.ezfio' : { - 'closed EE 1' : 195.745985131652, -'closed EE 2' : 195.745985131652, + 'closed EE 1' : 195.745985131968, +'closed EE 2' : 195.745985131703, }, 'FS.ezfio' : { - 'closed EE 1' : 226.960537332653, -'closed EE 2' : 226.960537332653, + 'closed EE 1' : 226.960537332673, +'closed EE 2' : 226.960537332727, }, 'FSi.ezfio' : { - 'closed EE 1' : 184.541853725202, -'closed EE 2' : 184.541853725202, + 'closed EE 1' : 184.541853725167, +'closed EE 2' : 184.541853725207, }, 'FSiH3.ezfio' : { - 'closed EE 1' : 213.832739524899, -'closed EE 2' : 213.832739524899, + 'closed EE 1' : 213.832739524172, +'closed EE 2' : 213.832739524904, }, 'H2CNH.ezfio' : { - 'closed EE 1' : 64.8077525290279, + 'closed EE 1' : 64.8077525290528, 'closed EE 2' : 64.8077525290279, }, 'H2CO.ezfio' : { - 'closed EE 1' : 72.1182336387263, + 'closed EE 1' : 72.1182336387145, 'closed EE 2' : 72.1182336387263, }, 'H2CPH.ezfio' : { - 'closed EE 1' : 191.707597970423, -'closed EE 2' : 191.707597970423, + 'closed EE 1' : 191.707597970564, +'closed EE 2' : 191.707597970477, }, 'H2CS.ezfio' : { - 'closed EE 1' : 209.209223275699, -'closed EE 2' : 209.209223275699, + 'closed EE 1' : 209.209223275802, +'closed EE 2' : 209.209223275778, }, 'H2.ezfio' : { 'closed EE 1' : 0.658003886047937, 'closed EE 2' : 0.658003886047938, }, 'H2NNH2.ezfio' : { - 'closed EE 1' : 80.4104291376638, -'closed EE 2' : 80.4104291376638, + 'closed EE 1' : 80.4104295746903, +'closed EE 2' : 80.4104295746881, }, 'H2PPH2.ezfio' : { - 'closed EE 1' : 348.926141323770, -'closed EE 2' : 348.926141323770, + 'closed EE 1' : 348.926141327091, +'closed EE 2' : 348.926141326927, }, 'H3CCl.ezfio' : { - 'closed EE 1' : 239.248617360852, -'closed EE 2' : 239.248617360852, + 'closed EE 1' : 239.248617361071, +'closed EE 2' : 239.248617361195, }, 'H3CF.ezfio' : { - 'closed EE 1' : 89.9080482193020, + 'closed EE 1' : 89.9080482190682, 'closed EE 2' : 89.9080482193020, }, 'H3CNH2.ezfio' : { - 'closed EE 1' : 74.0505830273805, + 'closed EE 1' : 74.0505830274325, 'closed EE 2' : 74.0505830273805, }, 'H3COH.ezfio' : { - 'closed EE 1' : 81.4415055785750, + 'closed EE 1' : 81.4415055785806, 'closed EE 2' : 81.4415055785751, }, 'H3CSH.ezfio' : { - 'closed EE 1' : 220.609354465845, -'closed EE 2' : 220.609354465845, + 'closed EE 1' : 220.609354466104, +'closed EE 2' : 220.609354465924, }, 'H3SiSiH3.ezfio' : { - 'closed EE 1' : 313.677549218733, -'closed EE 2' : 313.677549218733, + 'closed EE 1' : 313.677549217757, +'closed EE 2' : 313.677549218739, }, 'HBO.ezfio' : { - 'closed EE 1' : 58.0473947330561, + 'closed EE 1' : 58.0473947330188, 'closed EE 2' : 58.0473947330561, }, 'HBS.ezfio' : { - 'closed EE 1' : 191.298985916346, -'closed EE 2' : 191.298985916346, + 'closed EE 1' : 191.298985916566, +'closed EE 2' : 191.298985916423, }, 'HCF.ezfio' : { - 'closed EE 1' : 79.0868535684873, -'closed EE 2' : 79.0868535684873, + 'closed EE 1' : 79.0868535685190, +'closed EE 2' : 79.0868535684874, }, 'HCN.ezfio' : { - 'closed EE 1' : 55.7103231375372, + 'closed EE 1' : 55.7103231375517, 'closed EE 2' : 55.7103231375372, }, 'HCO.ezfio' : { - 'closed EE 1' : 60.6737863634805, + 'closed EE 1' : 60.6737863634794, 'closed EE 2' : 60.6737863634805, }, 'HCP.ezfio' : { - 'closed EE 1' : 180.273346867319, -'closed EE 2' : 180.273346867319, + 'closed EE 1' : 180.273346867450, +'closed EE 2' : 180.273346867372, }, 'H.ezfio' : { 'closed EE 1' : 0.000000000000000E+000, 'closed EE 2' : 0.000000000000000E+000, }, 'HNO.ezfio' : { - 'closed EE 1' : 77.5491547823009, -'closed EE 2' : 77.5491547823009, + 'closed EE 1' : 77.5491547823048, +'closed EE 2' : 77.5491547823010, }, 'HOCl.ezfio' : { - 'closed EE 1' : 253.771405733180, -'closed EE 2' : 253.771405733180, + 'closed EE 1' : 253.771405733478, +'closed EE 2' : 253.771405733518, }, 'HOF.ezfio' : { - 'closed EE 1' : 101.657445955986, + 'closed EE 1' : 101.657445955994, 'closed EE 2' : 101.657445955986, }, 'HOMg.ezfio' : { - 'closed EE 1' : 138.440572122899, + 'closed EE 1' : 138.440572123026, 'closed EE 2' : 138.440572122899, }, 'HONa.ezfio' : { - 'closed EE 1' : 126.740613366692, + 'closed EE 1' : 126.740613366689, 'closed EE 2' : 126.740613366692, }, 'HOO.ezfio' : { - 'closed EE 1' : 79.4379931724213, + 'closed EE 1' : 79.4379931724441, 'closed EE 2' : 79.4379931724213, }, 'HOOH.ezfio' : { - 'closed EE 1' : 93.6450741299950, -'closed EE 2' : 93.6450741299951, + 'closed EE 1' : 93.6450745661137, +'closed EE 2' : 93.6450745661138, }, 'HSSH.ezfio' : { - 'closed EE 1' : 387.172509848062, -'closed EE 2' : 387.172509848063, + 'closed EE 1' : 387.172509848650, +'closed EE 2' : 387.172509848379, }, 'Li2.ezfio' : { 'closed EE 1' : 6.45731735992596, 'closed EE 2' : 6.45731735992596, }, 'LiCl.ezfio' : { - 'closed EE 1' : 193.072375821177, -'closed EE 2' : 193.072375821177, + 'closed EE 1' : 193.072375821512, +'closed EE 2' : 193.072375821520, }, 'Li.ezfio' : { 'closed EE 1' : 1.64927635464881, @@ -484,24 +484,24 @@ data = { 'closed EE 2' : 45.3932745837666, }, 'MgCl.ezfio' : { - 'closed EE 1' : 297.424478774876, -'closed EE 2' : 297.424478774876, + 'closed EE 1' : 297.424478775380, +'closed EE 2' : 297.424478775220, }, 'Mg.ezfio' : { - 'closed EE 1' : 79.7969118750716, -'closed EE 2' : 79.7969118750716, + 'closed EE 1' : 79.7969118750718, +'closed EE 2' : 79.7969118750718, }, 'Mg+.ezfio' : { - 'closed EE 1' : 72.1121084482873, -'closed EE 2' : 72.1121084482873, + 'closed EE 1' : 72.1121084482874, +'closed EE 2' : 72.1121084482874, }, 'MgH.ezfio' : { - 'closed EE 1' : 79.3090305638448, -'closed EE 2' : 79.3090305638448, + 'closed EE 1' : 79.3090305638393, +'closed EE 2' : 79.3090305638450, }, 'MgS.ezfio' : { - 'closed EE 1' : 279.933563764671, -'closed EE 2' : 279.933563764671, + 'closed EE 1' : 279.933563764799, +'closed EE 2' : 279.933563764751, }, 'N2.ezfio' : { 'closed EE 1' : 61.4937589552012, @@ -509,27 +509,27 @@ data = { }, 'N2+.ezfio' : { 'closed EE 1' : 48.4953123236506, -'closed EE 2' : 48.4953123236505, +'closed EE 2' : 48.4953123236506, }, 'Na2.ezfio' : { - 'closed EE 1' : 153.406756840791, -'closed EE 2' : 153.406756840791, + 'closed EE 1' : 153.406756840792, +'closed EE 2' : 153.406756840792, }, 'NaCl.ezfio' : { - 'closed EE 1' : 285.542523726210, -'closed EE 2' : 285.542523726210, + 'closed EE 1' : 285.542523726591, +'closed EE 2' : 285.542523726553, }, 'Na.ezfio' : { - 'closed EE 1' : 63.1339371040196, -'closed EE 2' : 63.1339371040196, + 'closed EE 1' : 63.1339371040189, +'closed EE 2' : 63.1339371040199, }, 'Na+.ezfio' : { - 'closed EE 1' : 63.1740921456269, -'closed EE 2' : 63.1740921456269, + 'closed EE 1' : 63.1740921456273, +'closed EE 2' : 63.1740921456273, }, 'NaH.ezfio' : { - 'closed EE 1' : 69.3504818963106, -'closed EE 2' : 69.3504818963106, + 'closed EE 1' : 69.3504818963175, +'closed EE 2' : 69.3504818963109, }, 'N.ezfio' : { 'closed EE 1' : 8.56110806914650, @@ -540,8 +540,8 @@ data = { 'closed EE 2' : 8.76227070416373, }, 'NF.ezfio' : { - 'closed EE 1' : 68.9991688281494, -'closed EE 2' : 68.9991688281494, + 'closed EE 1' : 68.9991688281497, +'closed EE 2' : 68.9991688281496, }, 'NH2-.ezfio' : { 'closed EE 1' : 30.6224235402651, @@ -552,16 +552,16 @@ data = { 'closed EE 2' : 21.9226805431890, }, 'NH3.ezfio' : { - 'closed EE 1' : 31.4378752923073, + 'closed EE 1' : 31.4378752922860, 'closed EE 2' : 31.4378752923073, }, 'NH3+.ezfio' : { - 'closed EE 1' : 22.1774015763532, + 'closed EE 1' : 22.1774015763147, 'closed EE 2' : 22.1774015763533, }, 'NH4+.ezfio' : { - 'closed EE 1' : 31.8640927084788, -'closed EE 2' : 31.8640927084787, + 'closed EE 1' : 31.8639287961387, +'closed EE 2' : 31.8639287961387, }, 'NH-.ezfio' : { 'closed EE 1' : 21.6614169607075, @@ -572,28 +572,28 @@ data = { 'closed EE 2' : 14.2897764401820, }, 'NO-.ezfio' : { - 'closed EE 1' : 61.7122223644157, -'closed EE 2' : 61.7122223644157, + 'closed EE 1' : 61.7122223644200, +'closed EE 2' : 61.7122223644158, }, 'NO.ezfio' : { - 'closed EE 1' : 64.6617255366853, + 'closed EE 1' : 64.6617255366854, 'closed EE 2' : 64.6617255366853, }, 'NP.ezfio' : { - 'closed EE 1' : 187.067793073294, -'closed EE 2' : 187.067793073294, + 'closed EE 1' : 187.067793073366, +'closed EE 2' : 187.067793073347, }, 'NS.ezfio' : { - 'closed EE 1' : 200.095900374238, -'closed EE 2' : 200.095900374238, + 'closed EE 1' : 200.095900374318, +'closed EE 2' : 200.095900374316, }, 'NSi.ezfio' : { - 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Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. +`cis_ijkl_bitmask `_ + Bitmask to include all possible single excitations from Hartree-Fock + `full_ijkl_bitmask `_ Bitmask to include all possible MOs -`generators_bitmask `_ +`generators_bitmask `_ Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator). 3rd index is : * 1 : hole for single exc @@ -67,28 +70,28 @@ Documentation * 5 : hole for 2dn exc of double * 6 : particle for 2dn exc of double -`hf_bitmask `_ +`hf_bitmask `_ Hartree Fock bit mask -`i_bitmask_gen `_ +`i_bitmask_gen `_ Current bitmask for the generators -`i_bitmask_ref `_ +`i_bitmask_ref `_ Current bitmask for the reference -`n_generators_bitmask `_ +`n_generators_bitmask `_ Number of bitmasks for generators `n_int `_ Number of 64-bit integers needed to represent determinants as binary strings -`n_reference_bitmask `_ +`n_reference_bitmask `_ Number of bitmasks for reference -`ref_bitmask `_ +`ref_bitmask `_ Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask -`reference_bitmask `_ +`reference_bitmask `_ Bitmasks for reference determinants. (N_int, alpha/beta, hole/particle, reference) `bitstring_to_hexa `_ diff --git a/src/Dets/save_for_qmcchem.irp.f b/src/Dets/save_for_qmcchem.irp.f index b6f60eb6..85b31e73 100644 --- a/src/Dets/save_for_qmcchem.irp.f +++ b/src/Dets/save_for_qmcchem.irp.f @@ -34,4 +34,6 @@ subroutine save_dets_qmcchem deallocate(occ) end - +program save_for_qmc + call save_dets_qmcchem +end diff --git a/src/Full_CI/README.rst b/src/Full_CI/README.rst index f63f5a06..dc2b86bf 100644 --- a/src/Full_CI/README.rst +++ b/src/Full_CI/README.rst @@ -10,6 +10,16 @@ Documentation .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. +`do_pt2_end `_ + if True then compute the PT2 when the selection process is finished + +`n_det_max_fci `_ + Max number od determinants in the wave function + +`pt2_max `_ + The selection process stops when the largest PT2 (for all the states) is lower than pt2_max + in absolute value + Needed Modules diff --git a/src/Hartree_Fock/Fock_matrix.irp.f b/src/Hartree_Fock/Fock_matrix.irp.f index 70eb1afa..a095d1a3 100644 --- a/src/Hartree_Fock/Fock_matrix.irp.f +++ b/src/Hartree_Fock/Fock_matrix.irp.f @@ -256,7 +256,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ] else double precision, allocatable :: T(:,:), M(:,:) ! F_ao = S C F_mo C^t S - allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num)) + allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,ao_num)) call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & ao_overlap, size(ao_overlap,1), & mo_coef, size(mo_coef,1), & diff --git a/src/Makefile.common b/src/Makefile.common index f71fe9f0..86c96fbb 100644 --- a/src/Makefile.common +++ b/src/Makefile.common @@ -119,6 +119,15 @@ Makefile.depend: Makefile include irpf90.make +# Check that there is no file named test.irp.f +ifeq (test.irp.f, $(wildcard test.irp.f)) +$(info -------------------- Error --------------------) +$(info Having a file named test.irp.f is not allowed) +$(info because 'make test' should run the tests.) +$(info -----------------------------------------------) +$(error ) +endif + test: DEBUG=1 make -j 1 -C tests