From 2d02a4b69458463482b30198a3fc803e809d6e68 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 4 Jun 2020 13:08:31 +0200 Subject: [PATCH] new basis --- examples/basis.BH.cc-pvqz | 73 ++++++++++ examples/basis.Be.cc-pv5z | 66 +++++++++ examples/basis.Be.cc-pvqz | 51 +++++++ examples/basis.C2H4.aug-cc-pvtz | 174 ++++++++++++++++++++++++ examples/basis.CH+.cc-pvqz | 73 ++++++++++ examples/basis.CH2O.aug-cc-pvdz | 96 +++++++++++++ examples/basis.CH2O.aug-cc-pvtz | 132 ++++++++++++++++++ examples/basis.H2O.cc-pvdz | 47 +++++++ examples/basis.H2O.cc-pvqz | 96 +++++++++++++ examples/basis.H2O.cc-pvtz | 69 ++++++++++ examples/basis.HF.cc-pvqz | 73 ++++++++++ examples/basis.HF.cc-pvtz | 52 +++++++ examples/basis.N2.aug-cc-pvqz | 118 ++++++++++++++++ examples/molecule.C2H4 | 9 ++ examples/molecule.CH+ | 5 + input/basis | 130 +++++++----------- input/molecule | 5 +- input/molecule.xyz | 5 +- src/QuAcK/BSE2.f90 | 25 +--- src/QuAcK/BSE2_A_matrix_dynamic.f90 | 3 +- src/QuAcK/BSE2_B_matrix_dynamic.f90 | 6 +- src/QuAcK/BSE2_dynamic_perturbation.f90 | 8 +- 22 files changed, 1202 insertions(+), 114 deletions(-) create mode 100644 examples/basis.BH.cc-pvqz create mode 100644 examples/basis.Be.cc-pv5z create mode 100644 examples/basis.Be.cc-pvqz create mode 100644 examples/basis.C2H4.aug-cc-pvtz create mode 100644 examples/basis.CH+.cc-pvqz create mode 100644 examples/basis.CH2O.aug-cc-pvdz create mode 100644 examples/basis.CH2O.aug-cc-pvtz create mode 100644 examples/basis.H2O.cc-pvdz create mode 100644 examples/basis.H2O.cc-pvqz create mode 100644 examples/basis.H2O.cc-pvtz create mode 100644 examples/basis.HF.cc-pvqz create mode 100644 examples/basis.HF.cc-pvtz create mode 100644 examples/basis.N2.aug-cc-pvqz create mode 100644 examples/molecule.C2H4 create mode 100644 examples/molecule.CH+ diff --git a/examples/basis.BH.cc-pvqz b/examples/basis.BH.cc-pvqz new file mode 100644 index 0000000..cfc9601 --- /dev/null +++ b/examples/basis.BH.cc-pvqz @@ 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9199.0000000 0.0006980 + 3 2091.0000000 0.0036640 + 4 590.9000000 0.0152180 + 5 192.3000000 0.0524230 + 6 69.3200000 0.1459210 + 7 26.9700000 0.3052580 + 8 11.1000000 0.3985080 + 9 4.6820000 0.2169800 +S 9 + 1 61420.0000000 -0.0000200 + 2 9199.0000000 -0.0001590 + 3 2091.0000000 -0.0008290 + 4 590.9000000 -0.0035080 + 5 192.3000000 -0.0121560 + 6 69.3200000 -0.0362610 + 7 26.9700000 -0.0829920 + 8 11.1000000 -0.1520900 + 9 4.6820000 -0.1153310 +S 1 + 1 1.4280000 1.0000000 +S 1 + 1 0.5547000 1.0000000 +S 1 + 1 0.2067000 1.0000000 +P 3 + 1 63.4200000 0.0060440 + 2 14.6600000 0.0417990 + 3 4.4590000 0.1611430 +P 1 + 1 1.5310000 1.0000000 +P 1 + 1 0.5302000 1.0000000 +P 1 + 1 0.1750000 1.0000000 +D 1 + 1 3.7750000 1.0000000 +D 1 + 1 1.3000000 1.0000000 +D 1 + 1 0.4440000 1.0000000 +F 1 + 1 2.6660000 1.0000000 +F 1 + 1 0.8590000 1.0000000 +G 1 + 1 1.8460000 1.0000000 +2 10 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 +S 1 + 1 0.7977000 1.0000000 +S 1 + 1 0.2581000 1.0000000 +S 1 + 1 0.0898900 1.0000000 +P 1 + 1 2.2920000 1.0000000 +P 1 + 1 0.8380000 1.0000000 +P 1 + 1 0.2920000 1.0000000 +D 1 + 1 2.0620000 1.0000000 +D 1 + 1 0.6620000 1.0000000 +F 1 + 1 1.3970000 1.0000000 +3 10 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 +S 1 + 1 0.7977000 1.0000000 +S 1 + 1 0.2581000 1.0000000 +S 1 + 1 0.0898900 1.0000000 +P 1 + 1 2.2920000 1.0000000 +P 1 + 1 0.8380000 1.0000000 +P 1 + 1 0.2920000 1.0000000 +D 1 + 1 2.0620000 1.0000000 +D 1 + 1 0.6620000 1.0000000 +F 1 + 1 1.3970000 1.0000000 + diff --git a/examples/basis.H2O.cc-pvtz b/examples/basis.H2O.cc-pvtz new file mode 100644 index 0000000..476ae5f --- /dev/null +++ b/examples/basis.H2O.cc-pvtz @@ -0,0 +1,69 @@ +1 10 +S 8 + 1 15330.0000000 0.0005080 + 2 2299.0000000 0.0039290 + 3 522.4000000 0.0202430 + 4 147.3000000 0.0791810 + 5 47.5500000 0.2306870 + 6 16.7600000 0.4331180 + 7 6.2070000 0.3502600 + 8 0.6882000 -0.0081540 +S 8 + 1 15330.0000000 -0.0001150 + 2 2299.0000000 -0.0008950 + 3 522.4000000 -0.0046360 + 4 147.3000000 -0.0187240 + 5 47.5500000 -0.0584630 + 6 16.7600000 -0.1364630 + 7 6.2070000 -0.1757400 + 8 0.6882000 0.6034180 +S 1 + 1 1.7520000 1.0000000 +S 1 + 1 0.2384000 1.0000000 +P 3 + 1 34.4600000 0.0159280 + 2 7.7490000 0.0997400 + 3 2.2800000 0.3104920 +P 1 + 1 0.7156000 1.0000000 +P 1 + 1 0.2140000 1.0000000 +D 1 + 1 2.3140000 1.0000000 +D 1 + 1 0.6450000 1.0000000 +F 1 + 1 1.4280000 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 +3 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.HF.cc-pvqz b/examples/basis.HF.cc-pvqz new file mode 100644 index 0000000..e23e9f2 --- /dev/null +++ b/examples/basis.HF.cc-pvqz @@ -0,0 +1,73 @@ +1 10 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 +S 1 + 1 0.7977000 1.0000000 +S 1 + 1 0.2581000 1.0000000 +S 1 + 1 0.0898900 1.0000000 +P 1 + 1 2.2920000 1.0000000 +P 1 + 1 0.8380000 1.0000000 +P 1 + 1 0.2920000 1.0000000 +D 1 + 1 2.0620000 1.0000000 +D 1 + 1 0.6620000 1.0000000 +F 1 + 1 1.3970000 1.0000000 +2 15 +S 9 + 1 74530.0000000 0.0000950 + 2 11170.0000000 0.0007380 + 3 2543.0000000 0.0038580 + 4 721.0000000 0.0159260 + 5 235.9000000 0.0542890 + 6 85.6000000 0.1495130 + 7 33.5500000 0.3082520 + 8 13.9300000 0.3948530 + 9 5.9150000 0.2110310 +S 9 + 1 74530.0000000 -0.0000220 + 2 11170.0000000 -0.0001720 + 3 2543.0000000 -0.0008910 + 4 721.0000000 -0.0037480 + 5 235.9000000 -0.0128620 + 6 85.6000000 -0.0380610 + 7 33.5500000 -0.0862390 + 8 13.9300000 -0.1558650 + 9 5.9150000 -0.1109140 +S 1 + 1 1.8430000 1.0000000 +S 1 + 1 0.7124000 1.0000000 +S 1 + 1 0.2637000 1.0000000 +P 3 + 1 80.3900000 0.0063470 + 2 18.6300000 0.0442040 + 3 5.6940000 0.1685140 +P 1 + 1 1.9530000 1.0000000 +P 1 + 1 0.6702000 1.0000000 +P 1 + 1 0.2166000 1.0000000 +D 1 + 1 5.0140000 1.0000000 +D 1 + 1 1.7250000 1.0000000 +D 1 + 1 0.5860000 1.0000000 +F 1 + 1 3.5620000 1.0000000 +F 1 + 1 1.1480000 1.0000000 +G 1 + 1 2.3760000 1.0000000 + diff --git a/examples/basis.HF.cc-pvtz b/examples/basis.HF.cc-pvtz new file mode 100644 index 0000000..3f2ae1a --- /dev/null +++ b/examples/basis.HF.cc-pvtz @@ -0,0 +1,52 @@ +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 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.N2.aug-cc-pvqz b/examples/basis.N2.aug-cc-pvqz new file mode 100644 index 0000000..e0c1f90 --- /dev/null +++ b/examples/basis.N2.aug-cc-pvqz @@ -0,0 +1,118 @@ +1 20 +S 9 + 1 45840.0000000 0.0000920 + 2 6868.0000000 0.0007170 + 3 1563.0000000 0.0037490 + 4 442.4000000 0.0155320 + 5 144.3000000 0.0531460 + 6 52.1800000 0.1467870 + 7 20.3400000 0.3046630 + 8 8.3810000 0.3976840 + 9 3.5290000 0.2176410 +S 9 + 1 45840.0000000 -0.0000200 + 2 6868.0000000 -0.0001590 + 3 1563.0000000 -0.0008240 + 4 442.4000000 -0.0034780 + 5 144.3000000 -0.0119660 + 6 52.1800000 -0.0353880 + 7 20.3400000 -0.0800770 + 8 8.3810000 -0.1467220 + 9 3.5290000 -0.1163600 +S 1 + 1 1.0540000 1.0000000 +S 1 + 1 0.4118000 1.0000000 +S 1 + 1 0.1552000 1.0000000 +S 1 + 1 0.0546400 1.0000000 +P 3 + 1 49.3300000 0.0055330 + 2 11.3700000 0.0379620 + 3 3.4350000 0.1490280 +P 1 + 1 1.1820000 1.0000000 +P 1 + 1 0.4173000 1.0000000 +P 1 + 1 0.1428000 1.0000000 +P 1 + 1 0.0440200 1.0000000 +D 1 + 1 2.8370000 1.0000000 +D 1 + 1 0.9680000 1.0000000 +D 1 + 1 0.3350000 1.0000000 +D 1 + 1 0.1110000 1.0000000 +F 1 + 1 2.0270000 1.0000000 +F 1 + 1 0.6850000 1.0000000 +F 1 + 1 0.2450000 1.0000000 +G 1 + 1 1.4270000 1.0000000 +G 1 + 1 0.5590000 1.0000000 +2 20 +S 9 + 1 45840.0000000 0.0000920 + 2 6868.0000000 0.0007170 + 3 1563.0000000 0.0037490 + 4 442.4000000 0.0155320 + 5 144.3000000 0.0531460 + 6 52.1800000 0.1467870 + 7 20.3400000 0.3046630 + 8 8.3810000 0.3976840 + 9 3.5290000 0.2176410 +S 9 + 1 45840.0000000 -0.0000200 + 2 6868.0000000 -0.0001590 + 3 1563.0000000 -0.0008240 + 4 442.4000000 -0.0034780 + 5 144.3000000 -0.0119660 + 6 52.1800000 -0.0353880 + 7 20.3400000 -0.0800770 + 8 8.3810000 -0.1467220 + 9 3.5290000 -0.1163600 +S 1 + 1 1.0540000 1.0000000 +S 1 + 1 0.4118000 1.0000000 +S 1 + 1 0.1552000 1.0000000 +S 1 + 1 0.0546400 1.0000000 +P 3 + 1 49.3300000 0.0055330 + 2 11.3700000 0.0379620 + 3 3.4350000 0.1490280 +P 1 + 1 1.1820000 1.0000000 +P 1 + 1 0.4173000 1.0000000 +P 1 + 1 0.1428000 1.0000000 +P 1 + 1 0.0440200 1.0000000 +D 1 + 1 2.8370000 1.0000000 +D 1 + 1 0.9680000 1.0000000 +D 1 + 1 0.3350000 1.0000000 +D 1 + 1 0.1110000 1.0000000 +F 1 + 1 2.0270000 1.0000000 +F 1 + 1 0.6850000 1.0000000 +F 1 + 1 0.2450000 1.0000000 +G 1 + 1 1.4270000 1.0000000 +G 1 + 1 0.5590000 1.0000000 diff --git a/examples/molecule.C2H4 b/examples/molecule.C2H4 new file mode 100644 index 0000000..2571b1a --- /dev/null +++ b/examples/molecule.C2H4 @@ -0,0 +1,9 @@ +# nAt nEla nElb nCore nRyd + 6 8 8 0 0 +# Znuc x y z +C 0.00000000 1.26026583 0.00000000 +C 0.00000000 -1.26026583 0.00000000 +H 0.00000000 2.32345976 1.74287672 +H 0.00000000 -2.32345976 1.74287672 +H 0.00000000 2.32345976 -1.74287672 +H 0.00000000 -2.32345976 -1.74287672 diff --git a/examples/molecule.CH+ b/examples/molecule.CH+ new file mode 100644 index 0000000..8715e4f --- /dev/null +++ b/examples/molecule.CH+ @@ -0,0 +1,5 @@ +# nAt nEla nElb nCore nRyd + 2 3 3 0 0 +# Znuc x y z + C 0. 0. 0. + H 0. 0. 2.13709127 diff --git a/input/basis b/input/basis index d31581b..27669ff 100644 --- a/input/basis +++ b/input/basis @@ -1,92 +1,66 @@ -1 14 -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 +1 21 +S 10 + 1 54620.0000000 0.0000180 + 2 8180.0000000 0.0001380 + 3 1862.0000000 0.0007230 + 4 527.3000000 0.0030390 + 5 172.0000000 0.0109080 + 6 62.1000000 0.0340350 + 7 24.2100000 0.0911930 + 8 9.9930000 0.1992680 + 9 4.3050000 0.3293550 + 10 1.9210000 0.3404890 +S 10 + 1 54620.0000000 -0.0000030 + 2 8180.0000000 -0.0000250 + 3 1862.0000000 -0.0001310 + 4 527.3000000 -0.0005580 + 5 172.0000000 -0.0019880 + 6 62.1000000 -0.0063700 + 7 24.2100000 -0.0172170 + 8 9.9930000 -0.0408580 + 9 4.3050000 -0.0742370 + 10 1.9210000 -0.1192340 S 1 - 1 1.2930000 1.0000000 + 1 0.8663000 1.0000000 S 1 - 1 0.1787000 1.0000000 + 1 0.2475000 1.0000000 S 1 - 1 0.0576000 1.0000000 -P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 + 1 0.1009000 1.0000000 +S 1 + 1 0.0412900 1.0000000 +P 4 + 1 43.7500000 0.0006330 + 2 10.3300000 0.0048080 + 3 3.2260000 0.0205270 + 4 1.1270000 0.0678160 P 1 - 1 0.5550000 1.0000000 + 1 0.4334000 1.0000000 P 1 - 1 0.1725000 1.0000000 + 1 0.1808000 1.0000000 P 1 - 1 0.0491000 1.0000000 + 1 0.0782700 1.0000000 +P 1 + 1 0.0337200 1.0000000 D 1 - 1 1.6540000 1.0000000 + 1 1.6350000 1.0000000 D 1 - 1 0.4690000 1.0000000 + 1 0.7410000 1.0000000 D 1 - 1 0.1510000 1.0000000 + 1 0.3350000 1.0000000 +D 1 + 1 0.1519000 1.0000000 F 1 - 1 1.0930000 1.0000000 + 1 0.6860000 1.0000000 F 1 - 1 0.3640000 1.0000000 -2 14 -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 -S 1 - 1 0.0576000 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 -P 1 - 1 0.0491000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -D 1 - 1 0.1510000 1.0000000 + 1 0.4010000 1.0000000 F 1 - 1 1.0930000 1.0000000 -F 1 - 1 0.3640000 1.0000000 + 1 0.2350000 1.0000000 +G 1 + 1 0.6030000 1.0000000 +G 1 + 1 0.3240000 1.0000000 +H 1 + 1 0.5100000 1.0000000 diff --git a/input/molecule b/input/molecule index 76ebcdf..6a6f6d1 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,4 @@ # nAt nEla nElb nCore nRyd - 2 7 7 0 0 + 1 2 2 0 0 # Znuc x y z - N 0. 0. -1.04008632 - N 0. 0. +1.04008632 + Be 0.0 0.0 0.0 diff --git a/input/molecule.xyz b/input/molecule.xyz index e1773f0..8023e37 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,4 +1,3 @@ - 2 + 1 - N 0.0000000000 0.0000000000 -0.5503900175 - N 0.0000000000 0.0000000000 0.5503900175 + Be 0.0000000000 0.0000000000 0.0000000000 diff --git a/src/QuAcK/BSE2.f90 b/src/QuAcK/BSE2.f90 index 342e14d..9dc90ad 100644 --- a/src/QuAcK/BSE2.f90 +++ b/src/QuAcK/BSE2.f90 @@ -24,7 +24,6 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER ! Local variables - logical :: evDyn = .false. integer :: ispin double precision,allocatable :: OmBSE(:,:) double precision,allocatable :: XpY(:,:,:) @@ -50,20 +49,14 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER ! Compute BSE2 excitation energies - call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI, & + call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF(:),ERI(:,:,:,:), & rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin)) ! Compute dynamic correction for BSE via perturbation theory - if(evDyn) then - -! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), & -! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) - else - call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, & - ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) - end if + call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, & + ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) end if @@ -78,20 +71,14 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER ! Compute BSE2 excitation energies - call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI, & + call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF(:),ERI(:,:,:,:), & rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin)) ! Compute dynamic correction for BSE via perturbation theory - if(evDyn) then - -! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), & -! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) - else - call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, & - ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) - end if + call BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS, & + ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) end if diff --git a/src/QuAcK/BSE2_A_matrix_dynamic.f90 b/src/QuAcK/BSE2_A_matrix_dynamic.f90 index 92d667f..18216b4 100644 --- a/src/QuAcK/BSE2_A_matrix_dynamic.f90 +++ b/src/QuAcK/BSE2_A_matrix_dynamic.f90 @@ -1,4 +1,4 @@ -subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eGF,OmBSE,A_dyn,ZA_dyn) +subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,A_dyn,ZA_dyn) ! Compute the resonant part of the dynamic BSE2 matrix @@ -12,7 +12,6 @@ subroutine BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eG double precision,intent(in) :: eta double precision,intent(in) :: lambda double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eGF(nBas) double precision,intent(in) :: OmBSE diff --git a/src/QuAcK/BSE2_B_matrix_dynamic.f90 b/src/QuAcK/BSE2_B_matrix_dynamic.f90 index 9c0a050..8df510a 100644 --- a/src/QuAcK/BSE2_B_matrix_dynamic.f90 +++ b/src/QuAcK/BSE2_B_matrix_dynamic.f90 @@ -1,4 +1,4 @@ -subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eGF,OmBSE,B_dyn,ZB_dyn) +subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_dyn,ZB_dyn) ! Compute the anti-resonant part of the dynamic BSE2 matrix @@ -12,9 +12,7 @@ subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eG double precision,intent(in) :: eta double precision,intent(in) :: lambda double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eGF(nBas) - double precision,intent(in) :: OmBSE ! Local variables @@ -83,7 +81,7 @@ subroutine BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eHF,eG do k=nC+1,nO do l=nC+1,nO - dem = OmBSE - eGF(a) - eGF(b) + eGF(k) + eGF(l) + dem = - eGF(a) - eGF(b) + eGF(k) + eGF(l) num = 2d0*ERI(a,b,k,l)*ERI(k,l,i,j) - ERI(a,b,k,l)*ERI(k,l,j,i) & - ERI(a,b,l,k)*ERI(k,l,i,j) + 2d0*ERI(a,b,l,k)*ERI(k,l,j,i) diff --git a/src/QuAcK/BSE2_dynamic_perturbation.f90 b/src/QuAcK/BSE2_dynamic_perturbation.f90 index b06fbbe..37bc8ff 100644 --- a/src/QuAcK/BSE2_dynamic_perturbation.f90 +++ b/src/QuAcK/BSE2_dynamic_perturbation.f90 @@ -68,8 +68,7 @@ subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,O ! Resonant part of the BSE correction for dynamical TDA - call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0, & - ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(ia),A_dyn(:,:),ZA_dyn(:,:)) + call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI(:,:,:,:),eGF(:),OmBSE(ia),A_dyn(:,:),ZA_dyn(:,:)) if(dTDA) then @@ -78,10 +77,9 @@ subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,O else - ! Anti-resonant part of the BSE correction + ! Anti-resonant part of the BSE correction (frequency independent) - call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0, & - ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(ia),B_dyn(:,:),ZB_dyn(:,:)) + call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI(:,:,:,:),eGF(:),B_dyn(:,:),ZB_dyn(:,:)) ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) & - dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) &