From 31a159f47a02b0e54a25b22e699dc86c93745b1f Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 17 Jan 2020 17:35:40 +0100 Subject: [PATCH] examples --- examples/basis.BF.cc-pvdz | 59 ++++++++++++++++ examples/basis.BF.cc-pvtz | 74 ++++++++++++++++++++ examples/basis.C2-cc-pvdz | 64 +++++++++++++++++ examples/basis.CO.cc-pvdz | 58 ++++++++++++++++ examples/basis.CO.cc-pvtz | 74 ++++++++++++++++++++ examples/basis.F2.cc-pvdz | 58 ++++++++++++++++ examples/basis.F2.cc-pvtz | 74 ++++++++++++++++++++ examples/basis.H2.cc-pvdz | 18 +++++ examples/basis.H2.cc-pvtz | 30 ++++++++ examples/basis.HCl.cc-pvdz | 68 ++++++++++++++++++ examples/basis.HCl.cc-pvtz | 88 +++++++++++++++++++++++ examples/basis.Hu | 6 ++ examples/basis.LiF.cc-pvdz | 58 ++++++++++++++++ examples/basis.LiF.cc-pvtz | 76 ++++++++++++++++++++ examples/basis.LiH.cc-pvdz | 38 ++++++++++ examples/basis.LiH.cc-pvtz | 54 +++++++++++++++ examples/basis.N2.cc-pvdz | 64 +++++++++++++++++ examples/basis.N2.cc-pvtz | 75 ++++++++++++++++++++ examples/molecule.BF | 5 ++ examples/molecule.F2 | 8 +-- examples/molecule.HCl | 5 ++ examples/molecule.Hu | 5 ++ examples/molecule.LiH | 2 +- examples/molecule.N2 | 2 +- input/basis | 131 +++++++++++++++++++---------------- input/molecule | 2 +- input/molecule.xyz | 4 ++ input/options | 4 +- input/weight | 131 +++++++++++++++++++---------------- scan_LiF.sh | 4 +- scan_LiH.sh | 4 +- scan_N2.sh | 2 +- src/QuAcK/RHF.f90 | 2 +- src/QuAcK/huckel_guess.f90 | 15 +++- src/QuAcK/mo_guess.f90 | 6 +- src/utils/read_integrals.f90 | 3 + 36 files changed, 1232 insertions(+), 139 deletions(-) create mode 100644 examples/basis.BF.cc-pvdz create mode 100644 examples/basis.BF.cc-pvtz create mode 100644 examples/basis.C2-cc-pvdz create mode 100644 examples/basis.CO.cc-pvdz create mode 100644 examples/basis.CO.cc-pvtz create mode 100644 examples/basis.F2.cc-pvdz create mode 100644 examples/basis.F2.cc-pvtz create mode 100644 examples/basis.H2.cc-pvdz create mode 100644 examples/basis.H2.cc-pvtz create mode 100644 examples/basis.HCl.cc-pvdz create mode 100644 examples/basis.HCl.cc-pvtz create mode 100644 examples/basis.Hu create mode 100644 examples/basis.LiF.cc-pvdz create mode 100644 examples/basis.LiF.cc-pvtz create mode 100644 examples/basis.LiH.cc-pvdz create mode 100644 examples/basis.LiH.cc-pvtz create mode 100644 examples/basis.N2.cc-pvdz create mode 100644 examples/basis.N2.cc-pvtz create mode 100644 examples/molecule.BF create mode 100644 examples/molecule.HCl create mode 100644 examples/molecule.Hu create mode 100644 input/molecule.xyz diff --git a/examples/basis.BF.cc-pvdz b/examples/basis.BF.cc-pvdz new file mode 100644 index 0000000..b26cdec --- /dev/null +++ b/examples/basis.BF.cc-pvdz @@ -0,0 +1,59 @@ +1 6 +S 8 + 1 4570.0000000 0.0006960 + 2 685.9000000 0.0053530 + 3 156.5000000 0.0271340 + 4 44.4700000 0.1013800 + 5 14.4800000 0.2720550 + 6 5.1310000 0.4484030 + 7 1.8980000 0.2901230 + 8 0.3329000 0.0143220 +S 8 + 1 4570.0000000 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1.6240000 0.894609E-01 + 7 0.5322000 0.579444E+00 +P 1 + 1 0.1620000 1.0000000 +D 1 + 1 0.6000000 1.0000000 diff --git a/examples/basis.HCl.cc-pvtz b/examples/basis.HCl.cc-pvtz new file mode 100644 index 0000000..bb77ea0 --- /dev/null +++ b/examples/basis.HCl.cc-pvtz @@ -0,0 +1,88 @@ +1 6 +S 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 +S 1 + 1 0.3258000 1.0000000 +S 1 + 1 0.1027000 1.0000000 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +D 1 + 1 1.0570000 1.0000000 +2 12 +S 13 + 1 456100.0000000 0.492970E-04 + 2 68330.0000000 0.383029E-03 + 3 15550.0000000 0.200854E-02 + 4 4405.0000000 0.838558E-02 + 5 1439.0000000 0.294703E-01 + 6 520.4000000 0.878325E-01 + 7 203.1000000 0.211473E+00 + 8 83.9600000 0.365364E+00 + 9 36.2000000 0.340884E+00 + 10 15.8300000 0.102133E+00 + 11 6.3340000 0.311675E-02 + 12 2.6940000 0.105751E-02 + 13 0.4313000 0.156136E-03 +S 13 + 1 456100.0000000 -0.138304E-04 + 2 68330.0000000 -0.107279E-03 + 3 15550.0000000 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156.8000000 -0.519445E-02 + 3 49.9800000 -0.246938E-01 + 4 18.4200000 -0.728167E-01 + 5 7.2400000 -0.134030E+00 + 6 2.9220000 -0.947742E-01 + 7 0.3818000 0.564667E+00 +P 1 + 1 1.0220000 1.0000000 +P 1 + 1 0.1301000 1.0000000 +D 1 + 1 1.0460000 1.0000000 +D 1 + 1 0.3440000 1.0000000 +F 1 + 1 0.7060000 1.0000000 diff --git a/examples/basis.Hu b/examples/basis.Hu new file mode 100644 index 0000000..6f77b3e --- /dev/null +++ b/examples/basis.Hu @@ -0,0 +1,6 @@ +1 1 +S 1 1.00 + 1.0000000 1.0000000 +2 1 +S 1 1.00 + 1.0000000 1.0000000 diff --git a/examples/basis.LiF.cc-pvdz b/examples/basis.LiF.cc-pvdz new file mode 100644 index 0000000..494d66f --- /dev/null +++ b/examples/basis.LiF.cc-pvdz @@ -0,0 +1,58 @@ +1 6 +S 8 + 1 1469.0000000 0.0007660 + 2 220.5000000 0.0058920 + 3 50.2600000 0.0296710 + 4 14.2400000 0.1091800 + 5 4.5810000 0.2827890 + 6 1.5800000 0.4531230 + 7 0.5640000 0.2747740 + 8 0.0734500 0.0097510 +S 8 + 1 1469.0000000 -0.0001200 + 2 220.5000000 -0.0009230 + 3 50.2600000 -0.0046890 + 4 14.2400000 -0.0176820 + 5 4.5810000 -0.0489020 + 6 1.5800000 -0.0960090 + 7 0.5640000 -0.1363800 + 8 0.0734500 0.5751020 +S 1 + 1 0.0280500 1.0000000 +P 3 + 1 1.5340000 0.0227840 + 2 0.2749000 0.1391070 + 3 0.0736200 0.5003750 +P 1 + 1 0.0240300 1.0000000 +D 1 + 1 0.1239000 1.0000000 +2 6 +S 8 + 1 14710.0000000 0.0007210 + 2 2207.0000000 0.0055530 + 3 502.8000000 0.0282670 + 4 142.6000000 0.1064440 + 5 46.4700000 0.2868140 + 6 16.7000000 0.4486410 + 7 6.3560000 0.2647610 + 8 1.3160000 0.0153330 +S 8 + 1 14710.0000000 -0.0001650 + 2 2207.0000000 -0.0013080 + 3 502.8000000 -0.0064950 + 4 142.6000000 -0.0266910 + 5 46.4700000 -0.0736900 + 6 16.7000000 -0.1707760 + 7 6.3560000 -0.1123270 + 8 1.3160000 0.5628140 +S 1 + 1 0.3897000 1.0000000 +P 3 + 1 22.6700000 0.0448780 + 2 4.9770000 0.2357180 + 3 1.3470000 0.5085210 +P 1 + 1 0.3471000 1.0000000 +D 1 + 1 1.6400000 1.0000000 diff --git a/examples/basis.LiF.cc-pvtz b/examples/basis.LiF.cc-pvtz new file mode 100644 index 0000000..ec409c4 --- /dev/null +++ b/examples/basis.LiF.cc-pvtz @@ -0,0 +1,76 @@ +1 10 +S 9 + 1 5988.0000000 0.0001330 + 2 898.9000000 0.0010250 + 3 205.9000000 0.0052720 + 4 59.2400000 0.0209290 + 5 19.8700000 0.0663400 + 6 7.4060000 0.1657750 + 7 2.9300000 0.3150380 + 8 1.1890000 0.3935230 + 9 0.4798000 0.1908700 +S 9 + 1 5988.0000000 -0.0000210 + 2 898.9000000 -0.0001610 + 3 205.9000000 -0.0008200 + 4 59.2400000 -0.0033260 + 5 19.8700000 -0.0105190 + 6 7.4060000 -0.0280970 + 7 2.9300000 -0.0559360 + 8 1.1890000 -0.0992370 + 9 0.4798000 -0.1121890 +S 1 + 1 0.0750900 1.0000000 +S 1 + 1 0.0283200 1.0000000 +P 3 + 1 3.2660000 0.0086300 + 2 0.6511000 0.0475380 + 3 0.1696000 0.2097720 +P 1 + 1 0.0557800 1.0000000 +P 1 + 1 0.0205000 1.0000000 +D 1 + 1 0.1874000 1.0000000 +D 1 + 1 0.0801000 1.0000000 +F 1 + 1 0.1829000 1.0000000 +2 10 +S 8 + 1 19500.0000000 0.0005070 + 2 2923.0000000 0.0039230 + 3 664.5000000 0.0202000 + 4 187.5000000 0.0790100 + 5 60.6200000 0.2304390 + 6 21.4200000 0.4328720 + 7 7.9500000 0.3499640 + 8 0.8815000 -0.0078920 +S 8 + 1 19500.0000000 -0.0001170 + 2 2923.0000000 -0.0009120 + 3 664.5000000 -0.0047170 + 4 187.5000000 -0.0190860 + 5 60.6200000 -0.0596550 + 6 21.4200000 -0.1400100 + 7 7.9500000 -0.1767820 + 8 0.8815000 0.6050430 +S 1 + 1 2.2570000 1.0000000 +S 1 + 1 0.3041000 1.0000000 +P 3 + 1 43.8800000 0.0166650 + 2 9.9260000 0.1044720 + 3 2.9300000 0.3172600 +P 1 + 1 0.9132000 1.0000000 +P 1 + 1 0.2672000 1.0000000 +D 1 + 1 3.1070000 1.0000000 +D 1 + 1 0.8550000 1.0000000 +F 1 + 1 1.9170000 1.0000000 diff --git a/examples/basis.LiH.cc-pvdz b/examples/basis.LiH.cc-pvdz new file mode 100644 index 0000000..e484073 --- /dev/null +++ b/examples/basis.LiH.cc-pvdz @@ -0,0 +1,38 @@ +1 6 +S 8 + 1 1469.0000000 0.0007660 + 2 220.5000000 0.0058920 + 3 50.2600000 0.0296710 + 4 14.2400000 0.1091800 + 5 4.5810000 0.2827890 + 6 1.5800000 0.4531230 + 7 0.5640000 0.2747740 + 8 0.0734500 0.0097510 +S 8 + 1 1469.0000000 -0.0001200 + 2 220.5000000 -0.0009230 + 3 50.2600000 -0.0046890 + 4 14.2400000 -0.0176820 + 5 4.5810000 -0.0489020 + 6 1.5800000 -0.0960090 + 7 0.5640000 -0.1363800 + 8 0.0734500 0.5751020 +S 1 + 1 0.0280500 1.0000000 +P 3 + 1 1.5340000 0.0227840 + 2 0.2749000 0.1391070 + 3 0.0736200 0.5003750 +P 1 + 1 0.0240300 1.0000000 +D 1 + 1 0.1239000 1.0000000 +2 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +P 1 + 1 0.7270000 1.0000000 diff --git a/examples/basis.LiH.cc-pvtz b/examples/basis.LiH.cc-pvtz new file mode 100644 index 0000000..a74ca3b --- /dev/null +++ b/examples/basis.LiH.cc-pvtz @@ -0,0 +1,54 @@ +1 10 +S 9 + 1 5988.0000000 0.0001330 + 2 898.9000000 0.0010250 + 3 205.9000000 0.0052720 + 4 59.2400000 0.0209290 + 5 19.8700000 0.0663400 + 6 7.4060000 0.1657750 + 7 2.9300000 0.3150380 + 8 1.1890000 0.3935230 + 9 0.4798000 0.1908700 +S 9 + 1 5988.0000000 -0.0000210 + 2 898.9000000 -0.0001610 + 3 205.9000000 -0.0008200 + 4 59.2400000 -0.0033260 + 5 19.8700000 -0.0105190 + 6 7.4060000 -0.0280970 + 7 2.9300000 -0.0559360 + 8 1.1890000 -0.0992370 + 9 0.4798000 -0.1121890 +S 1 + 1 0.0750900 1.0000000 +S 1 + 1 0.0283200 1.0000000 +P 3 + 1 3.2660000 0.0086300 + 2 0.6511000 0.0475380 + 3 0.1696000 0.2097720 +P 1 + 1 0.0557800 1.0000000 +P 1 + 1 0.0205000 1.0000000 +D 1 + 1 0.1874000 1.0000000 +D 1 + 1 0.0801000 1.0000000 +F 1 + 1 0.1829000 1.0000000 +2 6 +S 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 +S 1 + 1 0.3258000 1.0000000 +S 1 + 1 0.1027000 1.0000000 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +D 1 + 1 1.0570000 1.0000000 diff --git a/examples/basis.N2.cc-pvdz b/examples/basis.N2.cc-pvdz new file mode 100644 index 0000000..80356bb --- /dev/null +++ b/examples/basis.N2.cc-pvdz @@ -0,0 +1,64 @@ +1 6 +S 9 +1 9.046000E+03 7.000000E-04 +2 1.357000E+03 5.389000E-03 +3 3.093000E+02 2.740600E-02 +4 8.773000E+01 1.032070E-01 +5 2.856000E+01 2.787230E-01 +6 1.021000E+01 4.485400E-01 +7 3.838000E+00 2.782380E-01 +8 7.466000E-01 1.544000E-02 +9 2.248000E-01 -2.864000E-03 +S 9 +1 9.046000E+03 -1.530000E-04 +2 1.357000E+03 -1.208000E-03 +3 3.093000E+02 -5.992000E-03 +4 8.773000E+01 -2.454400E-02 +5 2.856000E+01 -6.745900E-02 +6 1.021000E+01 -1.580780E-01 +7 3.838000E+00 -1.218310E-01 +8 7.466000E-01 5.490030E-01 +9 2.248000E-01 5.788150E-01 +S 1 +1 2.248000E-01 1.000000E+00 +P 4 +1 1.355000E+01 3.991900E-02 +2 2.917000E+00 2.171690E-01 +3 7.973000E-01 5.103190E-01 +4 2.185000E-01 4.622140E-01 +P 1 +1 2.185000E-01 1.000000E+00 +D 1 +1 8.170000E-01 1.0000000 +2 6 +S 9 +1 9.046000E+03 7.000000E-04 +2 1.357000E+03 5.389000E-03 +3 3.093000E+02 2.740600E-02 +4 8.773000E+01 1.032070E-01 +5 2.856000E+01 2.787230E-01 +6 1.021000E+01 4.485400E-01 +7 3.838000E+00 2.782380E-01 +8 7.466000E-01 1.544000E-02 +9 2.248000E-01 -2.864000E-03 +S 9 +1 9.046000E+03 -1.530000E-04 +2 1.357000E+03 -1.208000E-03 +3 3.093000E+02 -5.992000E-03 +4 8.773000E+01 -2.454400E-02 +5 2.856000E+01 -6.745900E-02 +6 1.021000E+01 -1.580780E-01 +7 3.838000E+00 -1.218310E-01 +8 7.466000E-01 5.490030E-01 +9 2.248000E-01 5.788150E-01 +S 1 +1 2.248000E-01 1.000000E+00 +P 4 +1 1.355000E+01 3.991900E-02 +2 2.917000E+00 2.171690E-01 +3 7.973000E-01 5.103190E-01 +4 2.185000E-01 4.622140E-01 +P 1 +1 2.185000E-01 1.000000E+00 +D 1 +1 8.170000E-01 1.0000000 diff --git a/examples/basis.N2.cc-pvtz b/examples/basis.N2.cc-pvtz new file mode 100644 index 0000000..509d5c3 --- /dev/null +++ b/examples/basis.N2.cc-pvtz @@ -0,0 +1,75 @@ +1 10 +S 8 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 +S 8 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 +S 1 + 1 1.2930000 1.0000000 +S 1 + 1 0.1787000 1.0000000 +P 3 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 +P 1 + 1 0.5550000 1.0000000 +P 1 + 1 0.1725000 1.0000000 +D 1 + 1 1.6540000 1.0000000 +D 1 + 1 0.4690000 1.0000000 +F 1 + 1 1.0930000 1.0000000 +2 10 +S 8 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 +S 8 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 +S 1 + 1 1.2930000 1.0000000 +S 1 + 1 0.1787000 1.0000000 +P 3 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 +P 1 + 1 0.5550000 1.0000000 +P 1 + 1 0.1725000 1.0000000 +D 1 + 1 1.6540000 1.0000000 +D 1 + 1 0.4690000 1.0000000 +F 1 + 1 1.0930000 1.0000000 + diff --git a/examples/molecule.BF b/examples/molecule.BF new file mode 100644 index 0000000..fcc4932 --- /dev/null +++ b/examples/molecule.BF @@ -0,0 +1,5 @@ +# nAt nEla nElb nCore nRyd + 2 7 7 0 0 +# Znuc x y z + B 0. 0. 0. + F 0. 0. 1.5 diff --git a/examples/molecule.F2 b/examples/molecule.F2 index 7ef2def..9582f5a 100644 --- a/examples/molecule.F2 +++ b/examples/molecule.F2 @@ -1,5 +1,5 @@ -# nAt nEl nCore nRyd - 2 9 9 0 0 +# nAt nEla nElb nCore nRyd + 2 9 9 0 0 # Znuc x y z - F 0. 0. 0.000 - F 0. 0. 2.68454493 + F 0. 0. 0. + F 0. 0. 3.4 diff --git a/examples/molecule.HCl b/examples/molecule.HCl new file mode 100644 index 0000000..c63a0b9 --- /dev/null +++ b/examples/molecule.HCl @@ -0,0 +1,5 @@ +# nAt nEla nElb nCore nRyd + 2 9 9 0 0 +# Znuc x y z + H 0. 0. 0. + Cl 0. 0. 3.4 diff --git a/examples/molecule.Hu b/examples/molecule.Hu new file mode 100644 index 0000000..cb46e00 --- /dev/null +++ b/examples/molecule.Hu @@ -0,0 +1,5 @@ +# nAt nEla nElb nCore nRyd + 2 1 1 0 0 +# Znuc x y z + X 0.0 0.0 -0.5 + X 0.0 0.0 +0.5 diff --git a/examples/molecule.LiH b/examples/molecule.LiH index c38d7a8..95a3003 100644 --- a/examples/molecule.LiH +++ b/examples/molecule.LiH @@ -2,4 +2,4 @@ 2 2 2 0 0 # Znuc x y z Li 0. 0. 0. - H 0. 0. 3.09839495 + H 0. 0. 3.9 diff --git a/examples/molecule.N2 b/examples/molecule.N2 index 35e31a1..fb28bda 100644 --- a/examples/molecule.N2 +++ b/examples/molecule.N2 @@ -2,4 +2,4 @@ 2 7 7 0 0 # Znuc x y z N 0. 0. 0. - N 0. 0. 2.0 + N 0. 0. 1.7 diff --git a/input/basis b/input/basis index 80356bb..509d5c3 100644 --- a/input/basis +++ b/input/basis @@ -1,64 +1,75 @@ -1 6 -S 9 -1 9.046000E+03 7.000000E-04 -2 1.357000E+03 5.389000E-03 -3 3.093000E+02 2.740600E-02 -4 8.773000E+01 1.032070E-01 -5 2.856000E+01 2.787230E-01 -6 1.021000E+01 4.485400E-01 -7 3.838000E+00 2.782380E-01 -8 7.466000E-01 1.544000E-02 -9 2.248000E-01 -2.864000E-03 -S 9 -1 9.046000E+03 -1.530000E-04 -2 1.357000E+03 -1.208000E-03 -3 3.093000E+02 -5.992000E-03 -4 8.773000E+01 -2.454400E-02 -5 2.856000E+01 -6.745900E-02 -6 1.021000E+01 -1.580780E-01 -7 3.838000E+00 -1.218310E-01 -8 7.466000E-01 5.490030E-01 -9 2.248000E-01 5.788150E-01 +1 10 +S 8 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 +S 8 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 S 1 -1 2.248000E-01 1.000000E+00 -P 4 -1 1.355000E+01 3.991900E-02 -2 2.917000E+00 2.171690E-01 -3 7.973000E-01 5.103190E-01 -4 2.185000E-01 4.622140E-01 -P 1 -1 2.185000E-01 1.000000E+00 -D 1 -1 8.170000E-01 1.0000000 -2 6 -S 9 -1 9.046000E+03 7.000000E-04 -2 1.357000E+03 5.389000E-03 -3 3.093000E+02 2.740600E-02 -4 8.773000E+01 1.032070E-01 -5 2.856000E+01 2.787230E-01 -6 1.021000E+01 4.485400E-01 -7 3.838000E+00 2.782380E-01 -8 7.466000E-01 1.544000E-02 -9 2.248000E-01 -2.864000E-03 -S 9 -1 9.046000E+03 -1.530000E-04 -2 1.357000E+03 -1.208000E-03 -3 3.093000E+02 -5.992000E-03 -4 8.773000E+01 -2.454400E-02 -5 2.856000E+01 -6.745900E-02 -6 1.021000E+01 -1.580780E-01 -7 3.838000E+00 -1.218310E-01 -8 7.466000E-01 5.490030E-01 -9 2.248000E-01 5.788150E-01 + 1 1.2930000 1.0000000 S 1 -1 2.248000E-01 1.000000E+00 -P 4 -1 1.355000E+01 3.991900E-02 -2 2.917000E+00 2.171690E-01 -3 7.973000E-01 5.103190E-01 -4 2.185000E-01 4.622140E-01 + 1 0.1787000 1.0000000 +P 3 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 P 1 -1 2.185000E-01 1.000000E+00 + 1 0.5550000 1.0000000 +P 1 + 1 0.1725000 1.0000000 D 1 -1 8.170000E-01 1.0000000 + 1 1.6540000 1.0000000 +D 1 + 1 0.4690000 1.0000000 +F 1 + 1 1.0930000 1.0000000 +2 10 +S 8 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 +S 8 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 +S 1 + 1 1.2930000 1.0000000 +S 1 + 1 0.1787000 1.0000000 +P 3 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 +P 1 + 1 0.5550000 1.0000000 +P 1 + 1 0.1725000 1.0000000 +D 1 + 1 1.6540000 1.0000000 +D 1 + 1 0.4690000 1.0000000 +F 1 + 1 1.0930000 1.0000000 + diff --git a/input/molecule b/input/molecule index 35e31a1..fb28bda 100644 --- a/input/molecule +++ b/input/molecule @@ -2,4 +2,4 @@ 2 7 7 0 0 # Znuc x y z N 0. 0. 0. - N 0. 0. 2.0 + N 0. 0. 1.7 diff --git a/input/molecule.xyz b/input/molecule.xyz new file mode 100644 index 0000000..eaaab68 --- /dev/null +++ b/input/molecule.xyz @@ -0,0 +1,4 @@ + 2 + + N 0.0000000000 0.0000000000 0.0000000000 + N 0.0000000000 0.0000000000 0.8996013233 diff --git a/input/options b/input/options index 91ed066..2097312 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # RHF: maxSCF thresh DIIS n_diis guess_type ortho_type - 64 0.0000001 T 5 2 1 + 64 0.0000001 T 5 1 1 # MP: # CC: maxSCF thresh DIIS n_diis @@ -11,6 +11,6 @@ # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta 64 0.00001 T 5 F F T F F F F 0.000 # ACFDT: AC Kx XBS - T T T + T F T # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/input/weight b/input/weight index 80356bb..509d5c3 100644 --- a/input/weight +++ b/input/weight @@ -1,64 +1,75 @@ -1 6 -S 9 -1 9.046000E+03 7.000000E-04 -2 1.357000E+03 5.389000E-03 -3 3.093000E+02 2.740600E-02 -4 8.773000E+01 1.032070E-01 -5 2.856000E+01 2.787230E-01 -6 1.021000E+01 4.485400E-01 -7 3.838000E+00 2.782380E-01 -8 7.466000E-01 1.544000E-02 -9 2.248000E-01 -2.864000E-03 -S 9 -1 9.046000E+03 -1.530000E-04 -2 1.357000E+03 -1.208000E-03 -3 3.093000E+02 -5.992000E-03 -4 8.773000E+01 -2.454400E-02 -5 2.856000E+01 -6.745900E-02 -6 1.021000E+01 -1.580780E-01 -7 3.838000E+00 -1.218310E-01 -8 7.466000E-01 5.490030E-01 -9 2.248000E-01 5.788150E-01 +1 10 +S 8 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 +S 8 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 S 1 -1 2.248000E-01 1.000000E+00 -P 4 -1 1.355000E+01 3.991900E-02 -2 2.917000E+00 2.171690E-01 -3 7.973000E-01 5.103190E-01 -4 2.185000E-01 4.622140E-01 -P 1 -1 2.185000E-01 1.000000E+00 -D 1 -1 8.170000E-01 1.0000000 -2 6 -S 9 -1 9.046000E+03 7.000000E-04 -2 1.357000E+03 5.389000E-03 -3 3.093000E+02 2.740600E-02 -4 8.773000E+01 1.032070E-01 -5 2.856000E+01 2.787230E-01 -6 1.021000E+01 4.485400E-01 -7 3.838000E+00 2.782380E-01 -8 7.466000E-01 1.544000E-02 -9 2.248000E-01 -2.864000E-03 -S 9 -1 9.046000E+03 -1.530000E-04 -2 1.357000E+03 -1.208000E-03 -3 3.093000E+02 -5.992000E-03 -4 8.773000E+01 -2.454400E-02 -5 2.856000E+01 -6.745900E-02 -6 1.021000E+01 -1.580780E-01 -7 3.838000E+00 -1.218310E-01 -8 7.466000E-01 5.490030E-01 -9 2.248000E-01 5.788150E-01 + 1 1.2930000 1.0000000 S 1 -1 2.248000E-01 1.000000E+00 -P 4 -1 1.355000E+01 3.991900E-02 -2 2.917000E+00 2.171690E-01 -3 7.973000E-01 5.103190E-01 -4 2.185000E-01 4.622140E-01 + 1 0.1787000 1.0000000 +P 3 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 P 1 -1 2.185000E-01 1.000000E+00 + 1 0.5550000 1.0000000 +P 1 + 1 0.1725000 1.0000000 D 1 -1 8.170000E-01 1.0000000 + 1 1.6540000 1.0000000 +D 1 + 1 0.4690000 1.0000000 +F 1 + 1 1.0930000 1.0000000 +2 10 +S 8 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 +S 8 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 +S 1 + 1 1.2930000 1.0000000 +S 1 + 1 0.1787000 1.0000000 +P 3 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 +P 1 + 1 0.5550000 1.0000000 +P 1 + 1 0.1725000 1.0000000 +D 1 + 1 1.6540000 1.0000000 +D 1 + 1 0.4690000 1.0000000 +F 1 + 1 1.0930000 1.0000000 + diff --git a/scan_LiF.sh b/scan_LiF.sh index 976dc49..c853205 100755 --- a/scan_LiF.sh +++ b/scan_LiF.sh @@ -1,7 +1,7 @@ #! /bin/bash MOL="LiF" -BASIS="VDZ" +BASIS="cc-pvdz" R_START=1.5 R_END=4.0 DR=0.1 @@ -14,6 +14,6 @@ do echo " Li 0. 0. 0." >> examples/molecule.$MOL echo " F 0. 0. $R" >> examples/molecule.$MOL ./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out - echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1` + echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1` done diff --git a/scan_LiH.sh b/scan_LiH.sh index c49a565..0f50fac 100755 --- a/scan_LiH.sh +++ b/scan_LiH.sh @@ -1,7 +1,7 @@ #! /bin/bash MOL="LiH" -BASIS="VDZ" +BASIS="cc-pvtz" R_START=1.5 R_END=4.0 DR=0.1 @@ -14,6 +14,6 @@ do echo " Li 0. 0. 0." >> examples/molecule.$MOL echo " H 0. 0. $R" >> examples/molecule.$MOL ./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out - echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1` + echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1` done diff --git a/scan_N2.sh b/scan_N2.sh index cd86be3..e273b7d 100755 --- a/scan_N2.sh +++ b/scan_N2.sh @@ -1,7 +1,7 @@ #! /bin/bash MOL="N2" -BASIS="VDZ" +BASIS="cc-pvtz" R_START=1.5 R_END=3.5 DR=0.1 diff --git a/src/QuAcK/RHF.f90 b/src/QuAcK/RHF.f90 index ec9ad6a..575324b 100644 --- a/src/QuAcK/RHF.f90 +++ b/src/QuAcK/RHF.f90 @@ -61,7 +61,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH ! Guess coefficients and eigenvalues - call mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P) + call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P) ! ON(:) = 0d0 ! do i=1,nO diff --git a/src/QuAcK/huckel_guess.f90 b/src/QuAcK/huckel_guess.f90 index ed18bd8..91da7cd 100644 --- a/src/QuAcK/huckel_guess.f90 +++ b/src/QuAcK/huckel_guess.f90 @@ -1,4 +1,4 @@ -subroutine huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c) +subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P) ! Hickel guess of the molecular orbitals for HF calculation @@ -11,11 +11,14 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c) double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) + double precision,intent(inout):: J(nBas,nBas) + double precision,intent(inout):: K(nBas,nBas) double precision,intent(in) :: X(nBas,nBas) double precision,intent(inout):: cp(nBas,nBas) double precision,intent(inout):: F(nBas,nBas) double precision,intent(inout):: Fp(nBas,nBas) double precision,intent(inout):: e(nBas) + double precision,intent(inout):: P(nBas,nBas) ! Local variables @@ -28,7 +31,15 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c) a = 1.75d0 - F(:,:) = Hc(:,:) + Fp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:))) + cp(:,:) = Fp(:,:) + call diagonalize_matrix(nBas,cp,e) + c(:,:) = matmul(X(:,:),cp(:,:)) + + call Coulomb_matrix_AO_basis(nBas,P,ERI,J) + call exchange_matrix_AO_basis(nBas,P,ERI,K) + + F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) do mu=1,nBas do nu=mu+1,nBas diff --git a/src/QuAcK/mo_guess.f90 b/src/QuAcK/mo_guess.f90 index 8c0e143..d478ab6 100644 --- a/src/QuAcK/mo_guess.f90 +++ b/src/QuAcK/mo_guess.f90 @@ -1,4 +1,4 @@ -subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P) +subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P) ! Guess of the molecular orbitals for HF calculation @@ -12,6 +12,8 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P) double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) + double precision,intent(inout):: J(nBas,nBas) + double precision,intent(inout):: K(nBas,nBas) double precision,intent(in) :: X(nBas,nBas) double precision,intent(inout):: cp(nBas,nBas) double precision,intent(inout):: F(nBas,nBas) @@ -36,7 +38,7 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P) elseif(guess_type == 2) then - call huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c) + call huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P) elseif(guess_type == 3) then diff --git a/src/utils/read_integrals.f90 b/src/utils/read_integrals.f90 index e0f6dd0..4004d1f 100644 --- a/src/utils/read_integrals.f90 +++ b/src/utils/read_integrals.f90 @@ -40,6 +40,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G) do read(8,*,end=8) mu,nu,Ov S(mu,nu) = Ov + S(nu,mu) = Ov enddo 8 close(unit=8) @@ -49,6 +50,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G) do read(9,*,end=9) mu,nu,Kin T(mu,nu) = Kin + T(nu,mu) = Kin enddo 9 close(unit=9) @@ -58,6 +60,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G) do read(10,*,end=10) mu,nu,Nuc V(mu,nu) = Nuc + V(nu,mu) = Nuc enddo 10 close(unit=10)