mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-25 22:52:15 +02:00
Fixed last merge (#217)
* Fixes #211 * Removed debug print * Revert input coordinates * Fix MPI
This commit is contained in:
Anthony Scemama
GitHub
parent
eac2c81f98
commit
7ebc2ac896
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@ -1,118 +1,56 @@
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1 H Hydrogen
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0 X Dummy 0.000000
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2 He Helium
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1 H Hydrogen 1.007900
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3 Li Lithium
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2 He Helium 4.002600
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4 Be Beryllium
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3 Li Lithium 6.941000
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5 B Boron
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4 Be Beryllium 9.012180
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6 C Carbon
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5 B Boron 10.810000
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7 N Nitrogen
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6 C Carbon 12.011000
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8 O Oxygen
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7 N Nitrogen 14.006700
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9 F Fluorine
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8 O Oxygen 15.999400
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10 Ne Neon
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9 F Fluorine 18.998403
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11 Na Sodium
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10 Ne Neon 20.179000
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12 Mg Magnesium
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11 Na Sodium 22.989770
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13 Al Aluminum
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12 Mg Magnesium 24.305000
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14 Si Silicon
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13 Al Aluminum 26.981540
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15 P Phosphorus
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14 Si Silicon 28.085500
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16 S Sulfur
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15 P Phosphorus 30.973760
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17 Cl Chlorine
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16 S Sulfur 32.060000
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18 Ar Argon
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17 Cl Chlorine 35.453000
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19 K Potassium
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18 Ar Argon 39.948000
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20 Ca Calcium
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19 K Potassium 39.098300
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21 Sc Scandium
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20 Ca Calcium 40.080000
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22 Ti Titanium
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21 Sc Scandium 44.955900
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23 V Vanadium
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22 Ti Titanium 47.900000
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24 Cr Chromium
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23 V Vanadium 50.941500
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25 Mn Manganese
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24 Cr Chromium 51.996000
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26 Fe Iron
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25 Mn Manganese 54.938000
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27 Co Cobalt
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26 Fe Iron 55.933200
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28 Ni Nickel
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27 Co Cobalt 58.933200
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29 Cu Copper
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28 Ni Nickel 58.700000
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30 Zn Zinc
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29 Cu Copper 63.546000
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31 Ga Gallium
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30 Zn Zinc 65.380000
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32 Ge Germanium
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31 Ga Gallium 69.720000
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33 As Arsenic
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32 Ge Germanium 72.590000
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34 Se Selenium
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33 As Arsenic 74.921600
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35 Br Bromine
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34 Se Selenium 78.960000
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36 Kr Krypton
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35 Br Bromine 79.904000
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37 Rb Rubidium
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36 Kr Krypton 83.800000
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38 Sr Strontium
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37 Rb Rubidium 85.467800
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39 Y Yttrium
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38 Sr Strontium 87.620000
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40 Zr Zirconium
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39 Y Yttrium 88.905840
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41 Nb Niobium
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40 Zr Zirconium 91.224000
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42 Mo Molybdenum
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41 Nb Niobium 92.906370
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43 Tc Technetium
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42 Mo Molybdenum 95.950000
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44 Ru Ruthenium
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43 Tc Technetium 98.000000
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45 Rh Rhodium
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44 Ru Ruthenium 101.070000
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46 Pd Palladium
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45 Rh Rhodium 102.905500
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47 Ag Silver
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46 Pd Palladium 106.420000
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48 Cd Cadmium
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47 Ag Silver 107.868200
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49 In Indium
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48 Cd Cadmium 112.414000
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50 Sn Tin
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49 In Indium 114.818000
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51 Sb Antimony
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50 Sn Tin 118.710000
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52 Te Tellurium
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51 Sb Antimony 121.760000
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53 I Iodine
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52 Te Tellurium 127.600000
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54 Xe Xenon
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53 I Iodine 126.904470
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55 Cs Cesium
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54 Xe Xenon 131.293000
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56 Ba Barium
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78 Pt Platinum 195.084000
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57 La Lanthanum
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58 Ce Cerium
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59 Pr Praseodymium
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60 Nd Neodymium
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61 Pm Promethium
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62 Sm Samarium
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63 Eu Europium
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64 Gd Gadolinium
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65 Tb Terbium
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66 Dy Dysprosium
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67 Ho Holmium
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68 Er Erbium
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69 Tm Thulium
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70 Yb Ytterbium
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71 Lu Lutetium
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72 Hf Hafnium
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73 Ta Tantalum
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74 W Tungsten
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75 Re Rhenium
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76 Os Osmium
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77 Ir Iridium
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78 Pt Platinum
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79 Au Gold
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80 Hg Mercury
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81 Tl Thallium
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82 Pb Lead
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83 Bi Bismuth
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84 Po Polonium
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85 At Astatine
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86 Rn Radon
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87 Fr Francium
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88 Ra Radium
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89 Ac Actinium
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90 Th Thorium
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91 Pa Protactinium
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92 U Uranium
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93 Np Neptunium
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94 Pu Plutonium
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95 Am Americium
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96 Cm Curium
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97 Bk Berkelium
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98 Cf Californium
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99 Es Einsteinium
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100 Fm Fermium
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101 Md Mendelevium
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102 No Nobelium
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103 Lr Lawrencium
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104 Rf Rutherfordium
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105 Db Dubnium
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106 Sg Seaborgium
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107 Bh Bohrium
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108 Hs Hassium
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109 Mt Meitnerium
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110 Ds Darmstadtium
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111 Rg Roentgenium
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112 Cn Copernicium
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113 Uut Ununtrium
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114 Fl Flerovium
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115 Uup Ununpentium
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116 Lv Livermorium
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117 Uus Ununseptium
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118 Uuo Ununoctium
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@ -499,3 +499,4 @@ let mass x =
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result x
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result x
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|> Positive_float.of_float
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|> Positive_float.of_float
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@ -17,7 +17,7 @@ MLLFILES=$(wildcard *.mll)
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MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml
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MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml
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MLIFILES=$(wildcard *.mli) git
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MLIFILES=$(wildcard *.mli) git
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ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))
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ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))
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ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native
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ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native element_create_db.byte
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.PHONY: executables default remake_executables
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.PHONY: executables default remake_executables
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@ -37,8 +37,9 @@ tests: $(ALL_TESTS)
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executables: $(QP_ROOT)/data/executables
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executables: $(QP_ROOT)/data/executables
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$(QP_ROOT)/data/executables: remake_executables
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$(QP_ROOT)/data/executables: remake_executables element_create_db.byte Qptypes.ml
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$(QP_ROOT)/scripts/module/create_executables_list.sh
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$(QP_ROOT)/scripts/module/create_executables_list.sh
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$(QP_ROOT)/ocaml/element_create_db.byte
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external_libs:
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external_libs:
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opam install cryptokit core
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opam install cryptokit core
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27
ocaml/element_create_db.ml
Normal file
27
ocaml/element_create_db.ml
Normal file
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@ -0,0 +1,27 @@
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open Core
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open Qptypes
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open Element
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let () =
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let indices =
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Array.init 78 (fun i -> i)
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in
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Out_channel.with_file (Qpackage.root ^ "/data/list_element.txt")
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~f:(fun out_channel ->
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Array.init 110 ~f:(fun i ->
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let element =
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try
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Some (of_charge (Charge.of_int i))
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with
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| _ -> None
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in
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match element with
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| None -> ""
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| Some x -> Printf.sprintf "%3d %3s %s %f\n"
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i (to_string x) (to_long_string x) (Positive_float.to_float @@ mass x )
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)
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|> Array.to_list
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|> String.concat ~sep:""
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|> Out_channel.output_string out_channel
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)
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@ -1,7 +1,6 @@
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program save_for_qmc
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program save_for_qmc
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integer :: iunit
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integer :: iunit
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integer, external :: get_unit_and_open
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logical :: exists
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logical :: exists
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double precision :: e_ref
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double precision :: e_ref
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@ -6,13 +6,13 @@ program Symmetry
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integer :: i, j
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integer :: i, j
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character*8 :: sym
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character*8 :: sym
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print *, 'Molecule is linear:', molecule_is_linear
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print *, 'Molecule is linear: ', molecule_is_linear
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print *, 'Has center of inversion:', molecule_has_center_of_inversion
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print *, 'Has center of inversion: ', molecule_has_center_of_inversion
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print *, 'Has S2n improper rotation:', molecule_has_improper_rotation
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print *, 'Has S2n improper rotation: ', molecule_has_improper_rotation
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print *, 'Symmetry rotation axis:', sym_rotation_axis(:)
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print *, 'Symmetry rotation axis: ', sym_rotation_axis(:)
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print *, 'Group:'//point_group
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print *, 'Group: '//point_group
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print *, 'Symmetry irreps', sym_irrep(1:n_irrep)
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print *, 'Symmetry irreps : ', sym_irrep(1:n_irrep)
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print *, 'Symmetry operations', sym_operation(1:n_irrep)
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print *, 'Symmetry operations : ', sym_operation(1:n_irrep)
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print *, 'Character table'
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print *, 'Character table'
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do i=1,n_irrep
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do i=1,n_irrep
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print *, character_table(i,:)
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print *, character_table(i,:)
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@ -7,8 +7,8 @@ BEGIN_PROVIDER [ double precision, sym_box, (3,2) ]
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sym_box(:,:) = 0.d0
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sym_box(:,:) = 0.d0
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do xyz=1,3
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do xyz=1,3
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do i=1,nucl_num
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do i=1,nucl_num
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sym_box(xyz,1) = min(sym_box(xyz,1), nucl_coord(i,xyz))
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sym_box(xyz,1) = min(sym_box(xyz,1), nucl_coord_sym(i,xyz))
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sym_box(xyz,2) = max(sym_box(xyz,2), nucl_coord(i,xyz))
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sym_box(xyz,2) = max(sym_box(xyz,2), nucl_coord_sym(i,xyz))
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enddo
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enddo
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enddo
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enddo
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sym_box(:,1) = sym_box(:,1) - 2.d0
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sym_box(:,1) = sym_box(:,1) - 2.d0
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@ -42,24 +42,28 @@ subroutine compute_sym_ao_values(sym_points, n_sym_points, result)
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double precision, intent(out) :: result(n_sym_points, ao_num)
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double precision, intent(out) :: result(n_sym_points, ao_num)
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integer :: i, j
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integer :: i, j
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double precision :: x, y, z
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double precision :: x, y, z
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double precision :: x2, y2, z2
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result (:,:) = 0.d0
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result (:,:) = 0.d0
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do j=1,ao_num
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do j=1,ao_num
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do i=1,n_sym_points
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do i=1,n_sym_points
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x = sym_points(1,i) - nucl_coord_transp(1,ao_nucl(j))
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x = sym_points(1,i) - nucl_coord_sym_transp(1,ao_nucl(j))
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y = sym_points(2,i) - nucl_coord_transp(2,ao_nucl(j))
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y = sym_points(2,i) - nucl_coord_sym_transp(2,ao_nucl(j))
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z = sym_points(3,i) - nucl_coord_transp(3,ao_nucl(j))
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z = sym_points(3,i) - nucl_coord_sym_transp(3,ao_nucl(j))
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x = x**ao_power(j,1)
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x2 = x*sym_molecule_rotation_inv(1,1) + y*sym_molecule_rotation_inv(2,1) + z*sym_molecule_rotation_inv(3,1)
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y = y**ao_power(j,2)
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y2 = x*sym_molecule_rotation_inv(1,2) + y*sym_molecule_rotation_inv(2,2) + z*sym_molecule_rotation_inv(3,2)
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z = z**ao_power(j,3)
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z2 = x*sym_molecule_rotation_inv(1,3) + y*sym_molecule_rotation_inv(2,3) + z*sym_molecule_rotation_inv(3,3)
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! result(i,j) = x*y*z*exp(-(x*x+y*y+z*z))
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x = x2**ao_power(j,1)
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result(i,j) = x*y*z
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y = y2**ao_power(j,2)
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if (result(i,j) > 0.d0) then
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z = z2**ao_power(j,3)
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result(i,j) = 1.d0
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result(i,j) = x*y*z*exp(-(x*x+y*y+z*z))
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else if (result(i,j) < 0.d0) then
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! result(i,j) = x*y*z
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result(i,j) = -1.d0
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! if (result(i,j) > 0.d0) then
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else
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! result(i,j) = 1.d0
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result(i,j) = 0.d0
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! else if (result(i,j) < 0.d0) then
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endif
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! result(i,j) = -1.d0
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! else
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! result(i,j) = 0.d0
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! endif
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enddo
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enddo
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enddo
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enddo
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@ -20,7 +20,7 @@ BEGIN_PROVIDER [ logical, molecule_has_center_of_inversion ]
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found = .False.
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found = .False.
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do j=1,nucl_num
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do j=1,nucl_num
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if (nucl_charge(i) /= nucl_charge(j)) cycle
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if (nucl_charge(i) /= nucl_charge(j)) cycle
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point(:) = nucl_coord_transp(:,i) + nucl_coord_transp(:,j)
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point(:) = nucl_coord_sym_transp(:,i) + nucl_coord_sym_transp(:,j)
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if (u_dot_u(point,3) < 1.d-5) then
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if (u_dot_u(point,3) < 1.d-5) then
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found = .True.
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found = .True.
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exit
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exit
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@ -52,10 +52,10 @@ BEGIN_PROVIDER [ integer, sym_rotation_axis, (3) ]
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sym_rotation_axis(iaxis) = iorder
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sym_rotation_axis(iaxis) = iorder
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do i=1,nucl_num
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do i=1,nucl_num
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found = .False.
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found = .False.
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call sym_apply_rotation(dble(iorder),iaxis,nucl_coord_transp(1,i),point)
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call sym_apply_rotation(dble(iorder),iaxis,nucl_coord_sym_transp(1,i),point)
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do j=1,nucl_num
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do j=1,nucl_num
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if (nucl_charge(i) /= nucl_charge(j)) cycle
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if (nucl_charge(i) /= nucl_charge(j)) cycle
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point2(:) = nucl_coord_transp(:,j) - point(:)
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point2(:) = nucl_coord_sym_transp(:,j) - point(:)
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if (u_dot_u(point2,3) < 1.d-5) then
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if (u_dot_u(point2,3) < 1.d-5) then
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found = .True.
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found = .True.
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exit
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exit
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@ -148,10 +148,10 @@ BEGIN_PROVIDER [ logical, molecule_has_improper_rotation ]
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molecule_has_improper_rotation = .True.
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molecule_has_improper_rotation = .True.
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do i=1,nucl_num
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do i=1,nucl_num
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found = .False.
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found = .False.
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call sym_apply_improper_rotation(dble(iorder),iaxis,nucl_coord_transp(1,i),point)
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call sym_apply_improper_rotation(dble(iorder),iaxis,nucl_coord_sym_transp(1,i),point)
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do j=1,nucl_num
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do j=1,nucl_num
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if (nucl_charge(i) /= nucl_charge(j)) cycle
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if (nucl_charge(i) /= nucl_charge(j)) cycle
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point2(:) = nucl_coord_transp(:,j) - point(:)
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point2(:) = nucl_coord_sym_transp(:,j) - point(:)
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if (u_dot_u(point2,3) < 1.d-5) then
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if (u_dot_u(point2,3) < 1.d-5) then
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found = .True.
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found = .True.
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exit
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exit
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@ -179,7 +179,7 @@ BEGIN_PROVIDER [ logical, molecule_has_center_of_inversion ]
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found = .False.
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found = .False.
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do j=1,nucl_num
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do j=1,nucl_num
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if (nucl_charge(i) /= nucl_charge(j)) cycle
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if (nucl_charge(i) /= nucl_charge(j)) cycle
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point(:) = nucl_coord_transp(:,i) + nucl_coord_transp(:,j)
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point(:) = nucl_coord_sym_transp(:,i) + nucl_coord_sym_transp(:,j)
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if (u_dot_u(point,3) < 1.d-5) then
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if (u_dot_u(point,3) < 1.d-5) then
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found = .True.
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found = .True.
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exit
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exit
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|
|
@ -208,11 +208,11 @@ BEGIN_PROVIDER [ logical, molecule_has_sigma_plane, (3) ]
|
||||||
molecule_has_sigma_plane(iaxis) = .True.
|
molecule_has_sigma_plane(iaxis) = .True.
|
||||||
do i=1,nucl_num
|
do i=1,nucl_num
|
||||||
found = .False.
|
found = .False.
|
||||||
point(:) = nucl_coord_transp(:,i)
|
point(:) = nucl_coord_sym_transp(:,i)
|
||||||
point(iaxis) = -point(iaxis)
|
point(iaxis) = -point(iaxis)
|
||||||
do j=1,nucl_num
|
do j=1,nucl_num
|
||||||
if (nucl_charge(i) /= nucl_charge(j)) cycle
|
if (nucl_charge(i) /= nucl_charge(j)) cycle
|
||||||
point2(:) = nucl_coord_transp(:,j) - point(:)
|
point2(:) = nucl_coord_sym_transp(:,j) - point(:)
|
||||||
if (u_dot_u(point2,3) < 1.d-5) then
|
if (u_dot_u(point2,3) < 1.d-5) then
|
||||||
found = .True.
|
found = .True.
|
||||||
exit
|
exit
|
||||||
|
|
@ -233,7 +233,7 @@ BEGIN_PROVIDER [ character*16, point_group ]
|
||||||
! Point group of the molecule
|
! Point group of the molecule
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
character*2, save :: i_to_a(24) = (/ ' 1', ' 2', ' 3', ' 4', ' 5', ' 6', ' 7', ' 8', ' 9', &
|
character*2, save :: i_to_a(24) = (/ '1 ', '2 ', '3 ', '4 ', '5 ', '6 ', '7 ', '8 ', '9 ', &
|
||||||
'10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', &
|
'10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', &
|
||||||
'21', '22', '23', '24' /)
|
'21', '22', '23', '24' /)
|
||||||
point_group = 'C1'
|
point_group = 'C1'
|
||||||
|
|
@ -366,7 +366,7 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
|
||||||
integer :: iangle, n_sym_points
|
integer :: iangle, n_sym_points
|
||||||
double precision :: angle
|
double precision :: angle
|
||||||
integer :: iop, imo, ipoint, l, i
|
integer :: iop, imo, ipoint, l, i
|
||||||
double precision :: sym_operations_on_mos(n_irrep)
|
double precision :: sym_operations_on_mos(mo_tot_num)
|
||||||
logical :: possible_irrep(n_irrep,mo_tot_num)
|
logical :: possible_irrep(n_irrep,mo_tot_num)
|
||||||
|
|
||||||
n_sym_points = 10000
|
n_sym_points = 10000
|
||||||
|
|
@ -443,6 +443,7 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
|
||||||
sym_operations_on_mos(imo) += x
|
sym_operations_on_mos(imo) += x
|
||||||
enddo
|
enddo
|
||||||
sym_operations_on_mos(imo) *= 1.d0/n_sym_points
|
sym_operations_on_mos(imo) *= 1.d0/n_sym_points
|
||||||
|
print *, iop, imo, sym_operations_on_mos(imo)
|
||||||
if (dabs(sym_operations_on_mos(imo)-1.d0) < 1.d-2) then
|
if (dabs(sym_operations_on_mos(imo)-1.d0) < 1.d-2) then
|
||||||
sym_operations_on_mos(imo)=1.d0
|
sym_operations_on_mos(imo)=1.d0
|
||||||
else if (dabs(sym_operations_on_mos(imo)+1.d0) < 1.d-2) then
|
else if (dabs(sym_operations_on_mos(imo)+1.d0) < 1.d-2) then
|
||||||
|
|
|
||||||
92
plugins/Symmetry/nuclei.irp.f
Normal file
92
plugins/Symmetry/nuclei.irp.f
Normal file
|
|
@ -0,0 +1,92 @@
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, nucl_coord_sym, (nucl_num,3) ]
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Nuclear coordinates in standard orientation
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
if (mpi_master) then
|
||||||
|
integer :: i
|
||||||
|
do i=1,nucl_num
|
||||||
|
nucl_coord_sym(i,1) = (nucl_coord(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,1) + &
|
||||||
|
(nucl_coord(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,1) + &
|
||||||
|
(nucl_coord(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,1)
|
||||||
|
nucl_coord_sym(i,2) = (nucl_coord(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,2) + &
|
||||||
|
(nucl_coord(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,2) + &
|
||||||
|
(nucl_coord(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,2)
|
||||||
|
nucl_coord_sym(i,3) = (nucl_coord(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,3) + &
|
||||||
|
(nucl_coord(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,3) + &
|
||||||
|
(nucl_coord(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,3)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
character*(64), parameter :: f = '(A16, 4(1X,F12.6))'
|
||||||
|
character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
|
||||||
|
double precision, parameter :: a0= 0.529177249d0
|
||||||
|
|
||||||
|
call write_time(output_Nuclei)
|
||||||
|
write(output_Nuclei,'(A)') ''
|
||||||
|
write(output_Nuclei,'(A)') 'Nuclear Coordinates in standard orientation (Angstroms)'
|
||||||
|
write(output_Nuclei,'(A)') '======================================================='
|
||||||
|
write(output_Nuclei,'(A)') ''
|
||||||
|
write(output_Nuclei,ft) &
|
||||||
|
'================','============','============','============','============'
|
||||||
|
write(output_Nuclei,*) &
|
||||||
|
' Atom Charge X Y Z '
|
||||||
|
write(output_Nuclei,ft) &
|
||||||
|
'================','============','============','============','============'
|
||||||
|
do i=1,nucl_num
|
||||||
|
write(output_Nuclei,f) nucl_label(i), nucl_charge(i), &
|
||||||
|
nucl_coord_sym(i,1)*a0, &
|
||||||
|
nucl_coord_sym(i,2)*a0, &
|
||||||
|
nucl_coord_sym(i,3)*a0
|
||||||
|
enddo
|
||||||
|
write(output_Nuclei,ft) &
|
||||||
|
'================','============','============','============','============'
|
||||||
|
write(output_Nuclei,'(A)') ''
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
IRP_IF MPI
|
||||||
|
include 'mpif.h'
|
||||||
|
integer :: ierr
|
||||||
|
call MPI_BCAST( nucl_coord_sym, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||||
|
if (ierr /= MPI_SUCCESS) then
|
||||||
|
stop 'Unable to read nucl_coord_sym with MPI'
|
||||||
|
endif
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, nucl_coord_sym_transp, (3,nucl_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Transposed array of nucl_coord
|
||||||
|
END_DOC
|
||||||
|
integer :: i, k
|
||||||
|
nucl_coord_sym_transp = 0.d0
|
||||||
|
|
||||||
|
do i=1,nucl_num
|
||||||
|
nucl_coord_sym_transp(1,i) = nucl_coord_sym(i,1)
|
||||||
|
nucl_coord_sym_transp(2,i) = nucl_coord_sym(i,2)
|
||||||
|
nucl_coord_sym_transp(3,i) = nucl_coord_sym(i,3)
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, sym_molecule_rotation, (3,3) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Rotation of the molecule to go from input orientation to standard orientation
|
||||||
|
END_DOC
|
||||||
|
call find_rotation(nucl_coord, size(nucl_coord,1), nucl_coord_sym, 3, sym_molecule_rotation, 3)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, sym_molecule_rotation_inv, (3,3) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Rotation of the molecule to go from standard orientation to input orientation
|
||||||
|
END_DOC
|
||||||
|
call find_rotation(nucl_coord_sym, size(nucl_coord_sym,1), nucl_coord, 3, sym_molecule_rotation_inv, 3)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
@ -1,119 +1,15 @@
|
||||||
name_to_elec = {"X": 0,
|
#!/usr/bin/env python
|
||||||
"H": 1,
|
|
||||||
"He": 2,
|
import os
|
||||||
"Li": 3,
|
|
||||||
"Be": 4,
|
QP_ROOT=os.environ["QP_ROOT"]
|
||||||
"B": 5,
|
|
||||||
"C": 6,
|
name_to_elec = {}
|
||||||
"N": 7,
|
with open(QP_ROOT+"/data/list_element.txt","r") as f:
|
||||||
"O": 8,
|
data = f.readlines()
|
||||||
"F": 9,
|
for line in data:
|
||||||
"Ne": 10,
|
b = line.split()
|
||||||
"Na": 11,
|
name_to_elec[b[1]] = int(b[0])
|
||||||
"Mg": 12,
|
|
||||||
"Al": 13,
|
if __name__ == '__main__':
|
||||||
"Si": 14,
|
print name_to_elec
|
||||||
"P": 15,
|
|
||||||
"S": 16,
|
|
||||||
"Cl": 17,
|
|
||||||
"Ar": 18,
|
|
||||||
"K": 19,
|
|
||||||
"Ca": 20,
|
|
||||||
"Sc": 21,
|
|
||||||
"Ti": 22,
|
|
||||||
"V": 23,
|
|
||||||
"Cr": 24,
|
|
||||||
"Mn": 25,
|
|
||||||
"Fe": 26,
|
|
||||||
"Co": 27,
|
|
||||||
"Ni": 28,
|
|
||||||
"Cu": 29,
|
|
||||||
"Zn": 30,
|
|
||||||
"Ga": 31,
|
|
||||||
"Ge": 32,
|
|
||||||
"As": 33,
|
|
||||||
"Se": 34,
|
|
||||||
"Br": 35,
|
|
||||||
"Kr": 36,
|
|
||||||
"Rb": 37,
|
|
||||||
"Sr": 38,
|
|
||||||
"Y": 39,
|
|
||||||
"Zr": 40,
|
|
||||||
"Nb": 41,
|
|
||||||
"Mo": 42,
|
|
||||||
"Tc": 43,
|
|
||||||
"Ru": 44,
|
|
||||||
"Rh": 45,
|
|
||||||
"Pd": 46,
|
|
||||||
"Ag": 47,
|
|
||||||
"Cd": 48,
|
|
||||||
"In": 49,
|
|
||||||
"Sn": 50,
|
|
||||||
"Sb": 51,
|
|
||||||
"Te": 52,
|
|
||||||
"I": 53,
|
|
||||||
"Xe": 54,
|
|
||||||
"Cs": 55,
|
|
||||||
"Ba": 56,
|
|
||||||
"La": 57,
|
|
||||||
"Ce": 58,
|
|
||||||
"Pr": 59,
|
|
||||||
"Nd": 60,
|
|
||||||
"Pm": 61,
|
|
||||||
"Sm": 62,
|
|
||||||
"Eu": 63,
|
|
||||||
"Gd": 64,
|
|
||||||
"Tb": 65,
|
|
||||||
"Dy": 66,
|
|
||||||
"Ho": 67,
|
|
||||||
"Er": 68,
|
|
||||||
"Tm": 69,
|
|
||||||
"Yb": 70,
|
|
||||||
"Lu": 71,
|
|
||||||
"Hf": 72,
|
|
||||||
"Ta": 73,
|
|
||||||
"W": 74,
|
|
||||||
"Re": 75,
|
|
||||||
"Os": 76,
|
|
||||||
"Ir": 77,
|
|
||||||
"Pt": 78,
|
|
||||||
"Au": 79,
|
|
||||||
"Hg": 80,
|
|
||||||
"Tl": 81,
|
|
||||||
"Pb": 82,
|
|
||||||
"Bi": 83,
|
|
||||||
"Po": 84,
|
|
||||||
"At": 85,
|
|
||||||
"Rn": 86,
|
|
||||||
"Fr": 87,
|
|
||||||
"Ra": 88,
|
|
||||||
"Ac": 89,
|
|
||||||
"Th": 90,
|
|
||||||
"Pa": 91,
|
|
||||||
"U": 92,
|
|
||||||
"Np": 93,
|
|
||||||
"Pu": 94,
|
|
||||||
"Am": 95,
|
|
||||||
"Cm": 96,
|
|
||||||
"Bk": 97,
|
|
||||||
"Cf": 98,
|
|
||||||
"Es": 99,
|
|
||||||
"Fm": 100,
|
|
||||||
"Md": 101,
|
|
||||||
"No": 102,
|
|
||||||
"Lr": 103,
|
|
||||||
"Rf": 104,
|
|
||||||
"Db": 105,
|
|
||||||
"Sg": 106,
|
|
||||||
"Bh": 107,
|
|
||||||
"Hs": 108,
|
|
||||||
"Mt": 109,
|
|
||||||
"Ds": 110,
|
|
||||||
"Rg": 111,
|
|
||||||
"Cn": 112,
|
|
||||||
"Uut": 113,
|
|
||||||
"Fl": 114,
|
|
||||||
"Uup": 115,
|
|
||||||
"Lv": 116,
|
|
||||||
"Uus": 117,
|
|
||||||
"Uuo": 118}
|
|
||||||
|
|
|
||||||
|
|
@ -6,12 +6,12 @@ BEGIN_PROVIDER [ double precision, inertia_tensor, (3,3) ]
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
inertia_tensor = 0.d0
|
inertia_tensor = 0.d0
|
||||||
do k=1,nucl_num
|
do k=1,nucl_num
|
||||||
inertia_tensor(1,1) += mass(int(nucl_charge(k))) * ((nucl_coord_input(k,2)-center_of_mass(2))**2 + (nucl_coord_input(k,3)-center_of_mass(3))**2)
|
inertia_tensor(1,1) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,2)-center_of_mass(2))**2 + (nucl_coord(k,3)-center_of_mass(3))**2)
|
||||||
inertia_tensor(2,2) += mass(int(nucl_charge(k))) * ((nucl_coord_input(k,1)-center_of_mass(1))**2 + (nucl_coord_input(k,3)-center_of_mass(3))**2)
|
inertia_tensor(2,2) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1))**2 + (nucl_coord(k,3)-center_of_mass(3))**2)
|
||||||
inertia_tensor(3,3) += mass(int(nucl_charge(k))) * ((nucl_coord_input(k,1)-center_of_mass(1))**2 + (nucl_coord_input(k,2)-center_of_mass(2))**2)
|
inertia_tensor(3,3) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1))**2 + (nucl_coord(k,2)-center_of_mass(2))**2)
|
||||||
inertia_tensor(1,2) -= mass(int(nucl_charge(k))) * ((nucl_coord_input(k,1)-center_of_mass(1)) * (nucl_coord_input(k,2)-center_of_mass(2)) )
|
inertia_tensor(1,2) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1)) * (nucl_coord(k,2)-center_of_mass(2)) )
|
||||||
inertia_tensor(1,3) -= mass(int(nucl_charge(k))) * ((nucl_coord_input(k,1)-center_of_mass(1)) * (nucl_coord_input(k,3)-center_of_mass(3)) )
|
inertia_tensor(1,3) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1)) * (nucl_coord(k,3)-center_of_mass(3)) )
|
||||||
inertia_tensor(2,3) -= mass(int(nucl_charge(k))) * ((nucl_coord_input(k,2)-center_of_mass(2)) * (nucl_coord_input(k,3)-center_of_mass(3)) )
|
inertia_tensor(2,3) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,2)-center_of_mass(2)) * (nucl_coord(k,3)-center_of_mass(3)) )
|
||||||
enddo
|
enddo
|
||||||
inertia_tensor(2,1) = inertia_tensor(1,2)
|
inertia_tensor(2,1) = inertia_tensor(1,2)
|
||||||
inertia_tensor(3,1) = inertia_tensor(1,3)
|
inertia_tensor(3,1) = inertia_tensor(1,3)
|
||||||
|
|
@ -27,6 +27,6 @@ END_PROVIDER
|
||||||
integer :: k
|
integer :: k
|
||||||
call lapack_diagd(inertia_tensor_eigenvalues,inertia_tensor_eigenvectors,inertia_tensor,3,3)
|
call lapack_diagd(inertia_tensor_eigenvalues,inertia_tensor_eigenvectors,inertia_tensor,3,3)
|
||||||
print *, 'Rotational constants (GHZ):'
|
print *, 'Rotational constants (GHZ):'
|
||||||
print *, (1805.65468542d0/inertia_tensor_eigenvalues(k), k=3,1,-1)
|
print *, (1805.65468542d0/(inertia_tensor_eigenvalues(k)+1.d-32), k=3,1,-1)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -1,4 +1,4 @@
|
||||||
BEGIN_PROVIDER [ double precision, nucl_coord_input, (nucl_num,3) ]
|
BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
|
@ -8,7 +8,7 @@ BEGIN_PROVIDER [ double precision, nucl_coord_input, (nucl_num,3) ]
|
||||||
|
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
double precision, allocatable :: buffer(:,:)
|
double precision, allocatable :: buffer(:,:)
|
||||||
nucl_coord_input = 0.d0
|
nucl_coord = 0.d0
|
||||||
allocate (buffer(nucl_num,3))
|
allocate (buffer(nucl_num,3))
|
||||||
buffer = 0.d0
|
buffer = 0.d0
|
||||||
logical :: has
|
logical :: has
|
||||||
|
|
@ -22,7 +22,7 @@ BEGIN_PROVIDER [ double precision, nucl_coord_input, (nucl_num,3) ]
|
||||||
|
|
||||||
do i=1,3
|
do i=1,3
|
||||||
do j=1,nucl_num
|
do j=1,nucl_num
|
||||||
nucl_coord_input(j,i) = buffer(j,i)
|
nucl_coord(j,i) = buffer(j,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
deallocate(buffer)
|
deallocate(buffer)
|
||||||
|
|
@ -31,65 +31,6 @@ BEGIN_PROVIDER [ double precision, nucl_coord_input, (nucl_num,3) ]
|
||||||
character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
|
character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
|
||||||
double precision, parameter :: a0= 0.529177249d0
|
double precision, parameter :: a0= 0.529177249d0
|
||||||
|
|
||||||
call write_time(output_Nuclei)
|
|
||||||
write(output_Nuclei,'(A)') ''
|
|
||||||
write(output_Nuclei,'(A)') 'Input Nuclear Coordinates (Angstroms)'
|
|
||||||
write(output_Nuclei,'(A)') '====================================='
|
|
||||||
write(output_Nuclei,'(A)') ''
|
|
||||||
write(output_Nuclei,ft) &
|
|
||||||
'================','============','============','============','============'
|
|
||||||
write(output_Nuclei,*) &
|
|
||||||
' Atom Charge X Y Z '
|
|
||||||
write(output_Nuclei,ft) &
|
|
||||||
'================','============','============','============','============'
|
|
||||||
do i=1,nucl_num
|
|
||||||
write(output_Nuclei,f) nucl_label(i), nucl_charge(i), &
|
|
||||||
nucl_coord_input(i,1)*a0, &
|
|
||||||
nucl_coord_input(i,2)*a0, &
|
|
||||||
nucl_coord_input(i,3)*a0
|
|
||||||
enddo
|
|
||||||
write(output_Nuclei,ft) &
|
|
||||||
'================','============','============','============','============'
|
|
||||||
write(output_Nuclei,'(A)') ''
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
IRP_IF MPI
|
|
||||||
include 'mpif.h'
|
|
||||||
integer :: ierr
|
|
||||||
call MPI_BCAST( nucl_coord_input, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
||||||
if (ierr /= MPI_SUCCESS) then
|
|
||||||
stop 'Unable to read nucl_coord_input with MPI'
|
|
||||||
endif
|
|
||||||
IRP_ENDIF
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
! Nuclear coordinates in standard orientation
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
if (mpi_master) then
|
|
||||||
integer :: i
|
|
||||||
do i=1,nucl_num
|
|
||||||
nucl_coord(i,1) = (nucl_coord_input(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,1) + &
|
|
||||||
(nucl_coord_input(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,1) + &
|
|
||||||
(nucl_coord_input(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,1)
|
|
||||||
nucl_coord(i,2) = (nucl_coord_input(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,2) + &
|
|
||||||
(nucl_coord_input(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,2) + &
|
|
||||||
(nucl_coord_input(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,2)
|
|
||||||
nucl_coord(i,3) = (nucl_coord_input(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,3) + &
|
|
||||||
(nucl_coord_input(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,3) + &
|
|
||||||
(nucl_coord_input(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,3)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
character*(64), parameter :: f = '(A16, 4(1X,F12.6))'
|
|
||||||
character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
|
|
||||||
double precision, parameter :: a0= 0.529177249d0
|
|
||||||
|
|
||||||
call write_time(output_Nuclei)
|
call write_time(output_Nuclei)
|
||||||
write(output_Nuclei,'(A)') ''
|
write(output_Nuclei,'(A)') ''
|
||||||
write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
|
write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
|
||||||
|
|
@ -207,7 +148,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
|
||||||
PROVIDE mpi_master nucl_coord nucl_charge nucl_num
|
PROVIDE mpi_master nucl_coord nucl_charge nucl_num
|
||||||
if (disk_access_nuclear_repulsion.EQ.'Read') then
|
if (disk_access_nuclear_repulsion.EQ.'Read') then
|
||||||
logical :: has
|
logical :: has
|
||||||
|
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call ezfio_has_nuclei_nuclear_repulsion(has)
|
call ezfio_has_nuclei_nuclear_repulsion(has)
|
||||||
if (has) then
|
if (has) then
|
||||||
|
|
@ -229,184 +170,78 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
|
||||||
|
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
integer :: k,l
|
integer :: k,l
|
||||||
double precision :: Z12, r2, x(3)
|
double precision :: Z12, r2, x(3)
|
||||||
nuclear_repulsion = 0.d0
|
nuclear_repulsion = 0.d0
|
||||||
do l = 1, nucl_num
|
do l = 1, nucl_num
|
||||||
do k = 1, nucl_num
|
do k = 1, nucl_num
|
||||||
if(k == l) then
|
if(k == l) then
|
||||||
cycle
|
cycle
|
||||||
endif
|
endif
|
||||||
Z12 = nucl_charge(k)*nucl_charge(l)
|
Z12 = nucl_charge(k)*nucl_charge(l)
|
||||||
x(1) = nucl_coord(k,1) - nucl_coord(l,1)
|
x(1) = nucl_coord(k,1) - nucl_coord(l,1)
|
||||||
x(2) = nucl_coord(k,2) - nucl_coord(l,2)
|
x(2) = nucl_coord(k,2) - nucl_coord(l,2)
|
||||||
x(3) = nucl_coord(k,3) - nucl_coord(l,3)
|
x(3) = nucl_coord(k,3) - nucl_coord(l,3)
|
||||||
r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
|
r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
|
||||||
nuclear_repulsion += Z12/dsqrt(r2)
|
nuclear_repulsion += Z12/dsqrt(r2)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
nuclear_repulsion *= 0.5d0
|
nuclear_repulsion *= 0.5d0
|
||||||
end if
|
end if
|
||||||
|
|
||||||
call write_time(output_Nuclei)
|
call write_time(output_Nuclei)
|
||||||
call write_double(output_Nuclei,nuclear_repulsion, &
|
call write_double(output_Nuclei,nuclear_repulsion, &
|
||||||
'Nuclear repulsion energy')
|
'Nuclear repulsion energy')
|
||||||
|
|
||||||
if (disk_access_nuclear_repulsion.EQ.'Write') then
|
if (disk_access_nuclear_repulsion.EQ.'Write') then
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ character*(128), element_name, (78)]
|
BEGIN_PROVIDER [ character*(4), element_name, (0:128)]
|
||||||
BEGIN_DOC
|
&BEGIN_PROVIDER [ double precision, element_mass, (0:128) ]
|
||||||
! Array of the name of element, sorted by nuclear charge (integer)
|
BEGIN_DOC
|
||||||
END_DOC
|
! Array of the name of element, sorted by nuclear charge (integer)
|
||||||
element_name(1) = 'H'
|
END_DOC
|
||||||
element_name(2) = 'He'
|
integer :: iunit
|
||||||
element_name(3) = 'Li'
|
integer, external :: getUnitAndOpen
|
||||||
element_name(4) = 'Be'
|
character*(128) :: filename
|
||||||
element_name(5) = 'B'
|
if (mpi_master) then
|
||||||
element_name(6) = 'C'
|
call getenv('QP_ROOT',filename)
|
||||||
element_name(7) = 'N'
|
filename = trim(filename)//'/data/list_element.txt'
|
||||||
element_name(8) = 'O'
|
iunit = getUnitAndOpen(filename,'r')
|
||||||
element_name(9) = 'F'
|
element_mass(:) = 0.d0
|
||||||
element_name(10) = 'Ne'
|
do i=0,128
|
||||||
element_name(11) = 'Na'
|
write(element_name(i),'(I4)') i
|
||||||
element_name(12) = 'Mg'
|
enddo
|
||||||
element_name(13) = 'Al'
|
character*(80) :: buffer, dummy
|
||||||
element_name(14) = 'Si'
|
do
|
||||||
element_name(15) = 'P'
|
read(iunit,'(A80)',end=10) buffer
|
||||||
element_name(16) = 'S'
|
read(buffer,*) i ! First read i
|
||||||
element_name(17) = 'Cl'
|
read(buffer,*) i, element_name(i), dummy, element_mass(i)
|
||||||
element_name(18) = 'Ar'
|
enddo
|
||||||
element_name(19) = 'K'
|
10 continue
|
||||||
element_name(20) = 'Ca'
|
close(10)
|
||||||
element_name(21) = 'Sc'
|
endif
|
||||||
element_name(22) = 'Ti'
|
|
||||||
element_name(23) = 'V'
|
|
||||||
element_name(24) = 'Cr'
|
|
||||||
element_name(25) = 'Mn'
|
|
||||||
element_name(26) = 'Fe'
|
|
||||||
element_name(27) = 'Co'
|
|
||||||
element_name(28) = 'Ni'
|
|
||||||
element_name(29) = 'Cu'
|
|
||||||
element_name(30) = 'Zn'
|
|
||||||
element_name(31) = 'Ga'
|
|
||||||
element_name(32) = 'Ge'
|
|
||||||
element_name(33) = 'As'
|
|
||||||
element_name(34) = 'Se'
|
|
||||||
element_name(35) = 'Br'
|
|
||||||
element_name(36) = 'Kr'
|
|
||||||
element_name(37) = 'Rb'
|
|
||||||
element_name(38) = 'Sr'
|
|
||||||
element_name(39) = 'Y'
|
|
||||||
element_name(40) = 'Zr'
|
|
||||||
element_name(41) = 'Nb'
|
|
||||||
element_name(42) = 'Mo'
|
|
||||||
element_name(43) = 'Tc'
|
|
||||||
element_name(44) = 'Ru'
|
|
||||||
element_name(45) = 'Rh'
|
|
||||||
element_name(46) = 'Pd'
|
|
||||||
element_name(47) = 'Ag'
|
|
||||||
element_name(48) = 'Cd'
|
|
||||||
element_name(49) = 'In'
|
|
||||||
element_name(50) = 'Sn'
|
|
||||||
element_name(51) = 'Sb'
|
|
||||||
element_name(52) = 'Te'
|
|
||||||
element_name(53) = 'I'
|
|
||||||
element_name(54) = 'Xe'
|
|
||||||
element_name(55) = 'Cs'
|
|
||||||
element_name(56) = 'Ba'
|
|
||||||
element_name(57) = 'La'
|
|
||||||
element_name(58) = 'Ce'
|
|
||||||
element_name(59) = 'Pr'
|
|
||||||
element_name(60) = 'Nd'
|
|
||||||
element_name(61) = 'Pm'
|
|
||||||
element_name(62) = 'Sm'
|
|
||||||
element_name(63) = 'Eu'
|
|
||||||
element_name(64) = 'Gd'
|
|
||||||
element_name(65) = 'Tb'
|
|
||||||
element_name(66) = 'Dy'
|
|
||||||
element_name(67) = 'Ho'
|
|
||||||
element_name(68) = 'Er'
|
|
||||||
element_name(69) = 'Tm'
|
|
||||||
element_name(70) = 'Yb'
|
|
||||||
element_name(71) = 'Lu'
|
|
||||||
element_name(72) = 'Hf'
|
|
||||||
element_name(73) = 'Ta'
|
|
||||||
element_name(74) = 'W'
|
|
||||||
element_name(75) = 'Re'
|
|
||||||
element_name(76) = 'Os'
|
|
||||||
element_name(77) = 'Ir'
|
|
||||||
element_name(78) = 'Pt'
|
|
||||||
|
|
||||||
END_PROVIDER
|
IRP_IF MPI
|
||||||
|
include 'mpif.h'
|
||||||
BEGIN_PROVIDER [ double precision, mass, (0:110) ]
|
integer :: ierr
|
||||||
implicit none
|
call MPI_BCAST( element_name, size(element_name)*4, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
|
||||||
BEGIN_DOC
|
if (ierr /= MPI_SUCCESS) then
|
||||||
! Atomic masses
|
stop 'Unable to read element_name with MPI'
|
||||||
END_DOC
|
endif
|
||||||
|
call MPI_BCAST( element_mass, size(element_mass), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||||
mass( 0 ) = 0.
|
if (ierr /= MPI_SUCCESS) then
|
||||||
mass( 1 ) = 1.0079
|
stop 'Unable to read element_name with MPI'
|
||||||
mass( 2 ) = 4.00260
|
endif
|
||||||
mass( 3 ) = 6.941
|
IRP_ENDIF
|
||||||
mass( 4 ) = 9.01218
|
|
||||||
mass( 5 ) = 10.81
|
|
||||||
mass( 6 ) = 12.011
|
|
||||||
mass( 7 ) = 14.0067
|
|
||||||
mass( 8 ) = 15.9994
|
|
||||||
mass( 9 ) = 18.998403
|
|
||||||
mass( 10 ) = 20.179
|
|
||||||
mass( 11 ) = 22.98977
|
|
||||||
mass( 12 ) = 24.305
|
|
||||||
mass( 13 ) = 26.98154
|
|
||||||
mass( 14 ) = 28.0855
|
|
||||||
mass( 15 ) = 30.97376
|
|
||||||
mass( 16 ) = 32.06
|
|
||||||
mass( 17 ) = 35.453
|
|
||||||
mass( 18 ) = 39.948
|
|
||||||
mass( 19 ) = 39.0983
|
|
||||||
mass( 20 ) = 40.08
|
|
||||||
mass( 21 ) = 44.9559
|
|
||||||
mass( 22 ) = 47.90
|
|
||||||
mass( 23 ) = 50.9415
|
|
||||||
mass( 24 ) = 51.996
|
|
||||||
mass( 25 ) = 54.9380
|
|
||||||
mass( 26 ) = 55.9332
|
|
||||||
mass( 27 ) = 58.9332
|
|
||||||
mass( 28 ) = 58.70
|
|
||||||
mass( 29 ) = 63.546
|
|
||||||
mass( 30 ) = 65.38
|
|
||||||
mass( 31 ) = 69.72
|
|
||||||
mass( 32 ) = 72.59
|
|
||||||
mass( 33 ) = 74.9216
|
|
||||||
mass( 34 ) = 78.96
|
|
||||||
mass( 35 ) = 79.904
|
|
||||||
mass( 36 ) = 83.80
|
|
||||||
mass( 37 ) = 85.4678
|
|
||||||
mass( 38 ) = 87.62
|
|
||||||
mass( 39 ) = 88.90584
|
|
||||||
mass( 40 ) = 91.224
|
|
||||||
mass( 41 ) = 92.90637
|
|
||||||
mass( 42 ) = 95.95
|
|
||||||
mass( 43 ) = 98.
|
|
||||||
mass( 44 ) = 101.07
|
|
||||||
mass( 45 ) = 102.90550
|
|
||||||
mass( 46 ) = 106.42
|
|
||||||
mass( 47 ) = 107.8682
|
|
||||||
mass( 48 ) = 112.414
|
|
||||||
mass( 49 ) = 114.818
|
|
||||||
mass( 50 ) = 118.710
|
|
||||||
mass( 51 ) = 121.760
|
|
||||||
mass( 52 ) = 127.60
|
|
||||||
mass( 53 ) = 126.90447
|
|
||||||
mass( 54 ) = 131.293
|
|
||||||
mass( 78 ) = 195.084
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, center_of_mass, (3) ]
|
BEGIN_PROVIDER [ double precision, center_of_mass, (3) ]
|
||||||
|
|
@ -420,9 +255,9 @@ BEGIN_PROVIDER [ double precision, center_of_mass, (3) ]
|
||||||
s = 0.d0
|
s = 0.d0
|
||||||
do i=1,nucl_num
|
do i=1,nucl_num
|
||||||
do j=1,3
|
do j=1,3
|
||||||
center_of_mass(j) += nucl_coord_input(i,j)* mass(int(nucl_charge(i)))
|
center_of_mass(j) += nucl_coord(i,j)* element_mass(int(nucl_charge(i)))
|
||||||
enddo
|
enddo
|
||||||
s += mass(int(nucl_charge(i)))
|
s += element_mass(int(nucl_charge(i)))
|
||||||
enddo
|
enddo
|
||||||
s = 1.d0/s
|
s = 1.d0/s
|
||||||
center_of_mass(:) = center_of_mass(:)*s
|
center_of_mass(:) = center_of_mass(:)*s
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue
Block a user