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https://github.com/pfloos/quack
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ppRPA orlando orthogonalization
This commit is contained in:
parent
c71ccda4df
commit
08d97376f2
@ -1,6 +1,6 @@
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1 1
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S 1 1.00
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1.0000000 1.0000000
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1 1.0000000 1.0000000
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2 1
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S 1 1.00
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1.0000000 1.0000000
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1 1.0000000 1.0000000
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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. 2.64
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F 0. 0. 2.6682933
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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. 2.994
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H 0. 0. 3.0141132
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67
input/basis
67
input/basis
@ -1,30 +1,49 @@
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1 6
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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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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S 1
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1 0.3258000 1.0000000
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1 0.0280500 1.0000000
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S 1
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1 0.1027000 1.0000000
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1 0.0086400 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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P 1
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1 1.4070000 1.0000000
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1 0.0240300 1.0000000
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P 1
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1 0.3880000 1.0000000
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1 0.0057900 1.0000000
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D 1
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1 1.0570000 1.0000000
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2 6
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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1 0.1239000 1.0000000
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D 1
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1 1.0570000 1.0000000
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1 0.0725000 1.0000000
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2 5
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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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S 1
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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1 0.7270000 1.0000000
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P 1
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1 0.1410000 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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F F
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T F
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# G0W0 evGW qsGW
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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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# G0T0 evGT qsGT
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T F F
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# MCMP2
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F
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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2 2 2 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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Li 0. 0. 0.
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H 0. 0. 3.0141132
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@ -1,4 +1,4 @@
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2
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.7408481486
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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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@ -5,11 +5,11 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 F 1
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# CIS/TDHF/BSE: singlet triplet
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T F
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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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# 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 F F F F F 0.000
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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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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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67
input/weight
67
input/weight
@ -1,30 +1,49 @@
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1 6
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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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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S 1
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1 0.3258000 1.0000000
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1 0.0280500 1.0000000
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S 1
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1 0.1027000 1.0000000
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1 0.0086400 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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P 1
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1 1.4070000 1.0000000
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1 0.0240300 1.0000000
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P 1
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1 0.3880000 1.0000000
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1 0.0057900 1.0000000
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D 1
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1 1.0570000 1.0000000
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2 6
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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1 0.1239000 1.0000000
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D 1
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1 1.0570000 1.0000000
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1 0.0725000 1.0000000
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2 5
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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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S 1
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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1 0.7270000 1.0000000
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P 1
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1 0.1410000 1.0000000
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@ -46,4 +46,7 @@ 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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end subroutine Bethe_Salpeter_A_matrix
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@ -46,4 +46,7 @@ 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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end subroutine Bethe_Salpeter_B_matrix
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@ -101,11 +101,11 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif
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! Find all the roots of the QP equation if necessary
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call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGW)
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! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGW)
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! Dump results
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! call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
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! Compute the RPA correlation energy
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@ -70,19 +70,19 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,Omega1,X1
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do ab=1,nVV
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do ij=1,nOO
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write(42,*) ab,ij,B(ab,ij)
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if(abs(B(ab,ij)) > 1d-15) write(42,*) ab,ij,B(ab,ij)
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end do
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end do
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do ab=1,nVV
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do cd=1,nVV
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write(43,*) ab,cd,C(ab,cd)
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if(abs(C(ab,cd)) > 1d-15) write(43,*) ab,cd,C(ab,cd)
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end do
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end do
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do ij=1,nOO
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do kl=1,nOO
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write(44,*) ij,kl,D(ij,kl)
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if(abs(D(ij,kl)) > 1d-15) write(44,*) ij,kl,D(ij,kl)
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end do
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end do
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@ -1 +0,0 @@
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*.o
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@ -15,6 +15,13 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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! Local variables
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integer :: pq,ab,ij
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double precision,allocatable :: M(:,:)
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double precision,allocatable :: Z1(:,:)
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double precision,allocatable :: Z2(:,:)
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double precision,allocatable :: S1(:,:)
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double precision,allocatable :: S2(:,:)
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double precision,allocatable :: O1(:,:)
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double precision,allocatable :: O2(:,:)
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! Output variables
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@ -25,6 +32,13 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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double precision,intent(out) :: X2(nVV,nOO)
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double precision,intent(out) :: Y2(nOO,nOO)
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! Memory allocation
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allocate(M(nOO+nVV,nOO+nVV), &
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Z1(nOO+nVV,nVV),Z2(nOO+nVV,nOO), &
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S1(nVV,nVV),S2(nOO,nOO), &
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O1(nVV,nVV),O2(nOO,nOO))
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! Initializatiom
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Omega1(:) = 0d0
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@ -35,6 +49,20 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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X2(:,:) = 0d0
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Y2(:,:) = 0d0
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! Compute metric
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M(:,:) = 0d0
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do ab=1,nVV
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M(ab,ab) = 1d0
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end do
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do ij=1,nOO
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M(nVV+ij,nVV+ij) = -1d0
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end do
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! Start sorting eigenvectors
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ab = 0
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ij = 0
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@ -44,15 +72,17 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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ab = ab + 1
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Omega1(ab) = Omega(pq)
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X1(1:nVV,ab) = Z( 1: nVV,pq)
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Y1(1:nOO,ab) = Z(nVV+1:nOO+nVV,pq)
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Z1(1:nOO+nVV,ab) = Z(1:nOO+nVV,pq)
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! X1(1:nVV,ab) = Z( 1: nVV,pq)
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! Y1(1:nOO,ab) = Z(nVV+1:nOO+nVV,pq)
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else
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ij = ij + 1
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Omega2(ij) = Omega(pq)
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X2(1:nVV,ij) = Z( 1: nVV,pq)
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Y2(1:nOO,ij) = Z(nVV+1:nOO+nVV,pq)
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Z2(1:nOO+nVV,ij) = Z(1:nOO+nVV,pq)
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! X2(1:nVV,ij) = Z( 1: nVV,pq)
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! Y2(1:nOO,ij) = Z(nVV+1:nOO+nVV,pq)
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end if
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@ -69,12 +99,29 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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call matout(nOO,1,Omega2(:))
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write(*,*)
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write(*,*) 'X1t.X1 - Y1t.Y1'
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call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
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write(*,*) 'X2t.X2 - Y2t.Y2'
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call matout(nOO,nOO,matmul(transpose(X2),X2) - matmul(transpose(Y2),Y2))
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write(*,*) 'X1t.X2 - Y1t.Y2'
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call matout(nVV,nOO,matmul(transpose(X1),X2) - matmul(transpose(Y1),Y2))
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! Orthogonalize eigenvectors
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S1 = matmul(transpose(Z1),matmul(M,Z1))
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S2 = - matmul(transpose(Z2),matmul(M,Z2))
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call orthogonalization_matrix(1,nVV,S1,O1)
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call orthogonalization_matrix(1,nOO,S2,O2)
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Z1 = matmul(Z1,O1)
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Z2 = matmul(Z2,O2)
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X1(1:nVV,1:nVV) = Z1( 1: nVV,1:nVV)
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Y1(1:nOO,1:nVV) = Z1(nVV+1:nOO+nVV,1:nVV)
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X2(1:nVV,1:nOO) = Z2( 1: nVV,1:nOO)
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Y2(1:nOO,1:nOO) = Z2(nVV+1:nOO+nVV,1:nOO)
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write(*,*) 'X1t.X1 - Y1t.Y1'
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call matout(nVV,nVV,matmul(transpose(X1),X1) - matmul(transpose(Y1),Y1))
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write(*,*) 'X2t.X2 - Y2t.Y2'
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call matout(nOO,nOO,matmul(transpose(X2),X2) - matmul(transpose(Y2),Y2))
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write(*,*) 'X1t.X2 - Y1t.Y2'
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call matout(nVV,nOO,matmul(transpose(X1),X2) - matmul(transpose(Y1),Y2))
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end subroutine sort_ppRPA
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