mirror of
https://github.com/pfloos/quack
synced 2024-11-05 05:33:50 +01:00
BSE clean up
This commit is contained in:
parent
08d97376f2
commit
63e6be3b2c
@ -2,4 +2,4 @@
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2 7 7 0 0
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# Znuc x y z
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C 0. 0. 0.
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O 0. 0. 2.106
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O 0. 0. 2.134
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@ -2,4 +2,4 @@
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2 9 9 0 0
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# Znuc x y z
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F 0. 0. 0.
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F 0. 0. 2.6682933
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F 0. 0. 2.622798396593
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@ -2,4 +2,4 @@
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2 1 1 0 0
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 1.4
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H 0. 0. 1.399
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@ -2,4 +2,4 @@
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2 2 2 0 0
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# Znuc x y z
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Li 0. 0. 0.
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H 0. 0. 3.0141132
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H 0. 0. 3.017
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|
97
input/basis
97
input/basis
@ -1,49 +1,72 @@
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1 9
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S 8
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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||||
3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 1469.0000000 -0.0001200
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||||
2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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1 15
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S 9
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1 6601.0000000 0.0001170
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2 989.7000000 0.0009110
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3 225.7000000 0.0047280
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4 64.2900000 0.0191970
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5 21.1800000 0.0630470
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6 7.7240000 0.1632080
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7 3.0030000 0.3148270
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8 1.2120000 0.3939360
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9 0.4930000 0.1969180
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S 9
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1 6601.0000000 -0.0000180
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2 989.7000000 -0.0001420
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3 225.7000000 -0.0007410
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4 64.2900000 -0.0030200
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5 21.1800000 -0.0101230
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6 7.7240000 -0.0270940
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7 3.0030000 -0.0573590
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8 1.2120000 -0.0938950
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9 0.4930000 -0.1210910
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S 1
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1 0.0280500 1.0000000
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1 0.0951500 1.0000000
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S 1
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1 0.0086400 1.0000000
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1 0.0479100 1.0000000
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S 1
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1 0.0222000 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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1 6.2500000 0.0033880
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2 1.3700000 0.0193160
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3 0.3672000 0.0791040
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P 1
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1 0.0240300 1.0000000
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1 0.1192000 1.0000000
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P 1
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1 0.0057900 1.0000000
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1 0.0447400 1.0000000
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P 1
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1 0.0179500 1.0000000
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D 1
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1 0.1239000 1.0000000
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1 0.3440000 1.0000000
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D 1
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1 0.0725000 1.0000000
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2 5
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1 0.1530000 1.0000000
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D 1
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1 0.0680000 1.0000000
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F 1
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1 0.2460000 1.0000000
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F 1
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1 0.1292000 1.0000000
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G 1
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1 0.2380000 1.0000000
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2 10
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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S 1
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1 0.1220000 1.0000000
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1 0.7977000 1.0000000
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S 1
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1 0.0297400 1.0000000
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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P 1
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1 0.7270000 1.0000000
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1 2.2920000 1.0000000
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P 1
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1 0.1410000 1.0000000
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1 0.8380000 1.0000000
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P 1
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1 0.2920000 1.0000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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F 1
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1 1.3970000 1.0000000
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@ -7,10 +7,10 @@
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# CIS RPA RPAx ppRPA ADC
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F F F F F
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# GF2 GF3
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T F
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F F
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# G0W0 evGW qsGW
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F F F
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# G0T0 evGT qsGT
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T F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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F
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@ -2,4 +2,4 @@
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2 2 2 0 0
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# Znuc x y z
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Li 0. 0. 0.
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H 0. 0. 3.0141132
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H 0. 0. 3.017
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@ -1,4 +1,4 @@
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2
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Li 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 1.5950001314
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H 0.0000000000 0.0000000000 1.5965277602
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@ -7,10 +7,10 @@
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# CIS/TDHF/BSE: singlet triplet
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T T
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# GF: maxSCF thresh DIIS n_diis renormalization
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64 0.00001 T 5 3
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1 0.00001 T 5 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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256 0.00001 T 5 F F T F F F F 0.000
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# ACFDT: AC Kx XBS
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T F T
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T F F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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97
input/weight
97
input/weight
@ -1,49 +1,72 @@
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1 9
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S 8
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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1 15
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S 9
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1 6601.0000000 0.0001170
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2 989.7000000 0.0009110
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3 225.7000000 0.0047280
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4 64.2900000 0.0191970
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5 21.1800000 0.0630470
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6 7.7240000 0.1632080
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7 3.0030000 0.3148270
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8 1.2120000 0.3939360
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9 0.4930000 0.1969180
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S 9
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1 6601.0000000 -0.0000180
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2 989.7000000 -0.0001420
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3 225.7000000 -0.0007410
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4 64.2900000 -0.0030200
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5 21.1800000 -0.0101230
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6 7.7240000 -0.0270940
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7 3.0030000 -0.0573590
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8 1.2120000 -0.0938950
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9 0.4930000 -0.1210910
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S 1
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1 0.0280500 1.0000000
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1 0.0951500 1.0000000
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S 1
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1 0.0086400 1.0000000
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1 0.0479100 1.0000000
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S 1
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1 0.0222000 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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1 6.2500000 0.0033880
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2 1.3700000 0.0193160
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3 0.3672000 0.0791040
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P 1
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1 0.0240300 1.0000000
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1 0.1192000 1.0000000
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P 1
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1 0.0057900 1.0000000
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1 0.0447400 1.0000000
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P 1
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1 0.0179500 1.0000000
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D 1
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1 0.1239000 1.0000000
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1 0.3440000 1.0000000
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D 1
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1 0.0725000 1.0000000
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2 5
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1 0.1530000 1.0000000
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D 1
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1 0.0680000 1.0000000
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F 1
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1 0.2460000 1.0000000
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F 1
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1 0.1292000 1.0000000
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G 1
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1 0.2380000 1.0000000
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2 10
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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S 1
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1 0.1220000 1.0000000
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1 0.7977000 1.0000000
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S 1
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1 0.0297400 1.0000000
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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P 1
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1 0.7270000 1.0000000
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1 2.2920000 1.0000000
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P 1
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1 0.1410000 1.0000000
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1 0.8380000 1.0000000
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P 1
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1 0.2920000 1.0000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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F 1
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1 1.3970000 1.0000000
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@ -1,5 +1,5 @@
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subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho,EcAC)
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nBas,nC,nO,nV,nR,nS,ERI,eHF,e,Omega,XpY,XmY,rho,EcAC)
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! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
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@ -19,6 +19,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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@ -76,16 +77,17 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
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if(doXBS) then
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call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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end if
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call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
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ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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@ -121,7 +123,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
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if(doXBS) then
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call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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@ -130,7 +132,8 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
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call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
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ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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@ -39,6 +39,7 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
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enddo
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! A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi
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A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,a,j,b) + 4d0*lambda*chi
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enddo
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@ -46,7 +47,7 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
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enddo
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enddo
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print*,'BSE A'
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call matout(nS,nS,A_lr)
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! print*,'BSE A'
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! call matout(nS,nS,A_lr)
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end subroutine Bethe_Salpeter_A_matrix
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@ -39,6 +39,7 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
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chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
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enddo
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! B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi
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B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,a,b,j) + 4d0*lambda*chi
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enddo
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@ -46,7 +47,7 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
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enddo
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enddo
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! print*,'BSE B'
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! call matout(nS,nS,B_lr)
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print*,'BSE B'
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call matout(nS,nS,B_lr)
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end subroutine Bethe_Salpeter_B_matrix
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@ -1,4 +1,4 @@
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subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF,eG0T0)
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subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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! Perform G0W0 calculation with a T-matrix self-energy (G0T0)
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@ -7,9 +7,6 @@ subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,
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! Input variables
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logical,intent(in) :: BSE
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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@ -36,9 +33,9 @@ subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,
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double precision,allocatable :: SigT(:)
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double precision,allocatable :: Z(:)
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! Output variables
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double precision,allocatable :: eG0T0(:)
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double precision,intent(out) :: eG0T0(nBas)
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! Output variables
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! Hello world
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@ -64,7 +61,7 @@ subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,
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Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
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Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
|
||||
rho1t(nBas,nO-nC,nVVt),rho2t(nBas,nV-nR,nOOt), &
|
||||
SigT(nBas),Z(nBas))
|
||||
SigT(nBas),Z(nBas),eG0T0(nBas))
|
||||
|
||||
!----------------------------------------------
|
||||
! Singlet manifold
|
||||
|
@ -166,7 +166,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif
|
||||
end if
|
||||
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
|
@ -597,8 +597,7 @@ program QuAcK
|
||||
if(doG0T0) then
|
||||
|
||||
call cpu_time(start_G0T0)
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||||
! call G0T0(BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
! nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF,eG0T0)
|
||||
! call G0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
call cpu_time(end_G0T0)
|
||||
|
||||
|
@ -257,7 +257,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
||||
end if
|
||||
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
@ -47,8 +47,10 @@ subroutine linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,
|
||||
jb = jb + 1
|
||||
|
||||
A_lr(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
|
||||
+ (1d0 + delta_spin)*lambda*ERI(i,b,a,j) &
|
||||
- (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
|
||||
! + (1d0 + delta_spin)*lambda*ERI(i,b,a,j) &
|
||||
! - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
|
||||
+ (1d0 + delta_spin)*lambda*ERI(i,j,a,b) &
|
||||
- (1d0 - delta_dRPA)*lambda*ERI(i,a,j,b)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
@ -44,8 +44,10 @@ subroutine linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B_
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,j,a,b) &
|
||||
- (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
|
||||
! B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,j,a,b) &
|
||||
! - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
|
||||
B_lr(ia,jb) = (1d0 + delta_spin)*lambda*ERI(i,b,a,j) &
|
||||
- (1d0 - delta_dRPA)*lambda*ERI(i,a,b,j)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
@ -17,6 +17,7 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
|
||||
! Local variables
|
||||
|
||||
integer :: ab,cd,ij,kl
|
||||
integer :: p,q,r,s
|
||||
double precision :: trace_matrix
|
||||
double precision,allocatable :: B(:,:)
|
||||
double precision,allocatable :: C(:,:)
|
||||
@ -64,31 +65,46 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
|
||||
M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
|
||||
M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
|
||||
|
||||
open(unit=42,file='B.dat')
|
||||
open(unit=43,file='C.dat')
|
||||
open(unit=44,file='D.dat')
|
||||
open(unit=42,file='B.dat')
|
||||
open(unit=43,file='C.dat')
|
||||
open(unit=44,file='D.dat')
|
||||
open(unit=45,file='ERI.dat')
|
||||
open(unit=46,file='eps.dat')
|
||||
|
||||
do ab=1,nVV
|
||||
do ij=1,nOO
|
||||
if(abs(B(ab,ij)) > 1d-15) write(42,*) ab,ij,B(ab,ij)
|
||||
end do
|
||||
end do
|
||||
do ab=1,nVV
|
||||
do ij=1,nOO
|
||||
if(abs(B(ab,ij)) > 1d-15) write(42,*) ab,ij,B(ab,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
do ab=1,nVV
|
||||
do cd=1,nVV
|
||||
if(abs(C(ab,cd)) > 1d-15) write(43,*) ab,cd,C(ab,cd)
|
||||
end do
|
||||
end do
|
||||
do ab=1,nVV
|
||||
do cd=1,nVV
|
||||
if(abs(C(ab,cd)) > 1d-15) write(43,*) ab,cd,C(ab,cd)
|
||||
end do
|
||||
end do
|
||||
|
||||
do ij=1,nOO
|
||||
do kl=1,nOO
|
||||
if(abs(D(ij,kl)) > 1d-15) write(44,*) ij,kl,D(ij,kl)
|
||||
end do
|
||||
end do
|
||||
do ij=1,nOO
|
||||
do kl=1,nOO
|
||||
if(abs(D(ij,kl)) > 1d-15) write(44,*) ij,kl,D(ij,kl)
|
||||
end do
|
||||
end do
|
||||
|
||||
close(42)
|
||||
close(43)
|
||||
close(44)
|
||||
do p=1,nBas
|
||||
write(46,*) p,e(p)
|
||||
do q=1,nBas
|
||||
do r=1,nBas
|
||||
do s=1,nBas
|
||||
if(abs(ERI(p,q,r,s)) > 1d-15) write(45,*) p,q,r,s,ERI(p,q,r,s)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
close(42)
|
||||
close(43)
|
||||
close(44)
|
||||
close(45)
|
||||
close(46)
|
||||
|
||||
|
||||
! print*, 'pp-RPA matrix'
|
||||
|
@ -288,7 +288,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||
end if
|
||||
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
@ -101,7 +101,7 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
|
||||
! Orthogonalize eigenvectors
|
||||
|
||||
S1 = matmul(transpose(Z1),matmul(M,Z1))
|
||||
S1 = + matmul(transpose(Z1),matmul(M,Z1))
|
||||
S2 = - matmul(transpose(Z2),matmul(M,Z2))
|
||||
|
||||
call orthogonalization_matrix(1,nVV,S1,O1)
|
||||
@ -116,12 +116,17 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
X2(1:nVV,1:nOO) = Z2( 1: nVV,1:nOO)
|
||||
Y2(1:nOO,1:nOO) = Z2(nVV+1:nOO+nVV,1:nOO)
|
||||
|
||||
write(*,*) 'X1t.X1 - Y1t.Y1'
|
||||
call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
|
||||
write(*,*) 'X2t.X2 - Y2t.Y2'
|
||||
call matout(nOO,nOO,matmul(transpose(X2),X2) - matmul(transpose(Y2),Y2))
|
||||
write(*,*) 'X1t.X2 - Y1t.Y2'
|
||||
call matout(nVV,nOO,matmul(transpose(X1),X2) - matmul(transpose(Y1),Y2))
|
||||
! write(*,*) 'Z1t.M.Z1'
|
||||
! call matout(nVV,nVV,matmul(matmul(transpose(Z1),M),Z1))
|
||||
! write(*,*) 'Z2t.M.Z2'
|
||||
! call matout(nOO,nOO,matmul(matmul(transpose(Z2),M),Z2))
|
||||
|
||||
! write(*,*) 'X1t.X1 - Y1t.Y1'
|
||||
! call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
|
||||
! write(*,*) 'X2t.X2 - Y2t.Y2'
|
||||
! call matout(nOO,nOO,matmul(transpose(X2),X2) - matmul(transpose(Y2),Y2))
|
||||
! write(*,*) 'X1t.X2 - Y1t.Y2'
|
||||
! call matout(nVV,nOO,matmul(transpose(X1),X2) - matmul(transpose(Y1),Y2))
|
||||
|
||||
|
||||
end subroutine sort_ppRPA
|
||||
|
Loading…
Reference in New Issue
Block a user