mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
beyond TDA for dynamic BSE
This commit is contained in:
parent
61832f1259
commit
0c6153de3f
2
GoQCaml
2
GoQCaml
@ -1,5 +1,5 @@
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#! /bin/bash
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#! /bin/bash
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cd int
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cd int
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../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz
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../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz || ../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -c 1
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###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5
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###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5
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@ -2,4 +2,4 @@
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2 1 1 0 0
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2 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 0.
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H 0. 0. 1.4
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H 0. 0. 3.7
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125
input/basis
125
input/basis
@ -1,71 +1,92 @@
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1 9
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1 14
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S 8
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S 8
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||||||
1 9046.0000000 0.0007000
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1 11420.0000000 0.0005230
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2 1357.0000000 0.0053890
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2 1712.0000000 0.0040450
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3 309.3000000 0.0274060
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3 389.3000000 0.0207750
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4 87.7300000 0.1032070
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4 110.0000000 0.0807270
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5 28.5600000 0.2787230
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5 35.5700000 0.2330740
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6 10.2100000 0.4485400
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6 12.5400000 0.4335010
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7 3.8380000 0.2782380
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7 4.6440000 0.3474720
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8 0.7466000 0.0154400
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8 0.5118000 -0.0085080
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S 8
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S 8
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1 9046.0000000 -0.0001530
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1 11420.0000000 -0.0001150
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2 1357.0000000 -0.0012080
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2 1712.0000000 -0.0008950
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3 309.3000000 -0.0059920
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3 389.3000000 -0.0046240
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4 87.7300000 -0.0245440
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4 110.0000000 -0.0185280
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5 28.5600000 -0.0674590
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5 35.5700000 -0.0573390
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6 10.2100000 -0.1580780
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6 12.5400000 -0.1320760
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7 3.8380000 -0.1218310
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7 4.6440000 -0.1725100
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8 0.7466000 0.5490030
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8 0.5118000 0.5999440
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S 1
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S 1
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1 0.2248000 1.0000000
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1 1.2930000 1.0000000
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S 1
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S 1
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1 0.0612400 1.0000000
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1 0.1787000 1.0000000
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S 1
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1 0.0576000 1.0000000
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P 3
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P 3
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1 13.5500000 0.0399190
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1 26.6300000 0.0146700
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2 2.9170000 0.2171690
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2 5.9480000 0.0917640
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3 0.7973000 0.5103190
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3 1.7420000 0.2986830
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P 1
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P 1
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1 0.2185000 1.0000000
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1 0.5550000 1.0000000
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P 1
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P 1
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1 0.0561100 1.0000000
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1 0.1725000 1.0000000
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P 1
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1 0.0491000 1.0000000
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D 1
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D 1
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1 0.8170000 1.0000000
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1 1.6540000 1.0000000
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D 1
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D 1
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1 0.2300000 1.0000000
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1 0.4690000 1.0000000
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2 9
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D 1
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1 0.1510000 1.0000000
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F 1
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1 1.0930000 1.0000000
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F 1
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1 0.3640000 1.0000000
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2 14
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S 8
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S 8
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1 9046.0000000 0.0007000
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1 11420.0000000 0.0005230
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2 1357.0000000 0.0053890
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2 1712.0000000 0.0040450
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3 309.3000000 0.0274060
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3 389.3000000 0.0207750
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4 87.7300000 0.1032070
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4 110.0000000 0.0807270
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5 28.5600000 0.2787230
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5 35.5700000 0.2330740
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6 10.2100000 0.4485400
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6 12.5400000 0.4335010
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7 3.8380000 0.2782380
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7 4.6440000 0.3474720
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8 0.7466000 0.0154400
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8 0.5118000 -0.0085080
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S 8
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S 8
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1 9046.0000000 -0.0001530
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1 11420.0000000 -0.0001150
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2 1357.0000000 -0.0012080
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2 1712.0000000 -0.0008950
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3 309.3000000 -0.0059920
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3 389.3000000 -0.0046240
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4 87.7300000 -0.0245440
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4 110.0000000 -0.0185280
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5 28.5600000 -0.0674590
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5 35.5700000 -0.0573390
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6 10.2100000 -0.1580780
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6 12.5400000 -0.1320760
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7 3.8380000 -0.1218310
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7 4.6440000 -0.1725100
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8 0.7466000 0.5490030
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8 0.5118000 0.5999440
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S 1
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S 1
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1 0.2248000 1.0000000
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1 1.2930000 1.0000000
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S 1
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S 1
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1 0.0612400 1.0000000
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1 0.1787000 1.0000000
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S 1
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1 0.0576000 1.0000000
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P 3
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P 3
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1 13.5500000 0.0399190
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1 26.6300000 0.0146700
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2 2.9170000 0.2171690
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2 5.9480000 0.0917640
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3 0.7973000 0.5103190
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3 1.7420000 0.2986830
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P 1
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P 1
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1 0.2185000 1.0000000
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1 0.5550000 1.0000000
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P 1
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P 1
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1 0.0561100 1.0000000
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1 0.1725000 1.0000000
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P 1
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1 0.0491000 1.0000000
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D 1
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D 1
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1 0.8170000 1.0000000
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1 1.6540000 1.0000000
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D 1
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D 1
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1 0.2300000 1.0000000
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1 0.4690000 1.0000000
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D 1
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1 0.1510000 1.0000000
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F 1
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1 1.0930000 1.0000000
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F 1
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1 0.3640000 1.0000000
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@ -13,7 +13,7 @@
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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F F F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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T F F
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T T F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -9,7 +9,7 @@
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# GF: maxSCF thresh DIIS n_diis lin renorm
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# GF: maxSCF thresh DIIS n_diis lin renorm
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256 0.00001 T 5 T 3
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256 0.00001 T 5 T 3
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# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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# GW/GT: 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 T 0.0
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256 0.00001 T 5 F F T F F F T 0.00367493
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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F F T
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F F T
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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125
input/weight
125
input/weight
@ -1,71 +1,92 @@
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1 9
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1 14
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S 8
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S 8
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1 9046.0000000 0.0007000
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1 11420.0000000 0.0005230
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2 1357.0000000 0.0053890
|
2 1712.0000000 0.0040450
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3 309.3000000 0.0274060
|
3 389.3000000 0.0207750
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4 87.7300000 0.1032070
|
4 110.0000000 0.0807270
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5 28.5600000 0.2787230
|
5 35.5700000 0.2330740
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||||||
6 10.2100000 0.4485400
|
6 12.5400000 0.4335010
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||||||
7 3.8380000 0.2782380
|
7 4.6440000 0.3474720
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8 0.7466000 0.0154400
|
8 0.5118000 -0.0085080
|
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S 8
|
S 8
|
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1 9046.0000000 -0.0001530
|
1 11420.0000000 -0.0001150
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2 1357.0000000 -0.0012080
|
2 1712.0000000 -0.0008950
|
||||||
3 309.3000000 -0.0059920
|
3 389.3000000 -0.0046240
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4 87.7300000 -0.0245440
|
4 110.0000000 -0.0185280
|
||||||
5 28.5600000 -0.0674590
|
5 35.5700000 -0.0573390
|
||||||
6 10.2100000 -0.1580780
|
6 12.5400000 -0.1320760
|
||||||
7 3.8380000 -0.1218310
|
7 4.6440000 -0.1725100
|
||||||
8 0.7466000 0.5490030
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8 0.5118000 0.5999440
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S 1
|
S 1
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1 0.2248000 1.0000000
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1 1.2930000 1.0000000
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S 1
|
S 1
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1 0.0612400 1.0000000
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1 0.1787000 1.0000000
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|
S 1
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|
1 0.0576000 1.0000000
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P 3
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P 3
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1 13.5500000 0.0399190
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1 26.6300000 0.0146700
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2 2.9170000 0.2171690
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2 5.9480000 0.0917640
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3 0.7973000 0.5103190
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3 1.7420000 0.2986830
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P 1
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P 1
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1 0.2185000 1.0000000
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1 0.5550000 1.0000000
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P 1
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P 1
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1 0.0561100 1.0000000
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1 0.1725000 1.0000000
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|
P 1
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|
1 0.0491000 1.0000000
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D 1
|
D 1
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1 0.8170000 1.0000000
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1 1.6540000 1.0000000
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D 1
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D 1
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1 0.2300000 1.0000000
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1 0.4690000 1.0000000
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2 9
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D 1
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|
1 0.1510000 1.0000000
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|
F 1
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|
1 1.0930000 1.0000000
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|
F 1
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|
1 0.3640000 1.0000000
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|
2 14
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S 8
|
S 8
|
||||||
1 9046.0000000 0.0007000
|
1 11420.0000000 0.0005230
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2 1357.0000000 0.0053890
|
2 1712.0000000 0.0040450
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||||||
3 309.3000000 0.0274060
|
3 389.3000000 0.0207750
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4 87.7300000 0.1032070
|
4 110.0000000 0.0807270
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5 28.5600000 0.2787230
|
5 35.5700000 0.2330740
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6 10.2100000 0.4485400
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6 12.5400000 0.4335010
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7 3.8380000 0.2782380
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7 4.6440000 0.3474720
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8 0.7466000 0.0154400
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8 0.5118000 -0.0085080
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S 8
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S 8
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1 9046.0000000 -0.0001530
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1 11420.0000000 -0.0001150
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2 1357.0000000 -0.0012080
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2 1712.0000000 -0.0008950
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3 309.3000000 -0.0059920
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3 389.3000000 -0.0046240
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4 87.7300000 -0.0245440
|
4 110.0000000 -0.0185280
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5 28.5600000 -0.0674590
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5 35.5700000 -0.0573390
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6 10.2100000 -0.1580780
|
6 12.5400000 -0.1320760
|
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7 3.8380000 -0.1218310
|
7 4.6440000 -0.1725100
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8 0.7466000 0.5490030
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8 0.5118000 0.5999440
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S 1
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S 1
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1 0.2248000 1.0000000
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1 1.2930000 1.0000000
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S 1
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S 1
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1 0.0612400 1.0000000
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1 0.1787000 1.0000000
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S 1
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1 0.0576000 1.0000000
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P 3
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P 3
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1 13.5500000 0.0399190
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1 26.6300000 0.0146700
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2 2.9170000 0.2171690
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2 5.9480000 0.0917640
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3 0.7973000 0.5103190
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3 1.7420000 0.2986830
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P 1
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P 1
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1 0.2185000 1.0000000
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1 0.5550000 1.0000000
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P 1
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P 1
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1 0.0561100 1.0000000
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1 0.1725000 1.0000000
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P 1
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1 0.0491000 1.0000000
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D 1
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D 1
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1 0.8170000 1.0000000
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1 1.6540000 1.0000000
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D 1
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D 1
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1 0.2300000 1.0000000
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1 0.4690000 1.0000000
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D 1
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1 0.1510000 1.0000000
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F 1
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1 1.0930000 1.0000000
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F 1
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1 0.3640000 1.0000000
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@ -1,4 +1,4 @@
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subroutine Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,Z_dyn)
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subroutine Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,ZA_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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@ -24,11 +24,11 @@ subroutine Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om
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! Output variables
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! Output variables
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double precision,intent(out) :: Z_dyn(nS,nS)
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double precision,intent(out) :: ZA_dyn(nS,nS)
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! Initialization
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! Initialization
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Z_dyn(:,:) = 0d0
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ZA_dyn(:,:) = 0d0
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! Number of poles taken into account
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! Number of poles taken into account
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@ -56,11 +56,11 @@ subroutine Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om
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enddo
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enddo
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Z_dyn(ia,jb) = Z_dyn(ia,jb) + 2d0*lambda*chi
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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end subroutine Bethe_Salpeter_Z_matrix_dynamic
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end subroutine Bethe_Salpeter_ZA_matrix_dynamic
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66
src/QuAcK/Bethe_Salpeter_ZB_matrix_dynamic.f90
Normal file
66
src/QuAcK/Bethe_Salpeter_ZB_matrix_dynamic.f90
Normal file
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subroutine Bethe_Salpeter_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,ZB_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: OmRPA(nS)
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double precision,intent(in) :: OmBSE
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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integer :: maxS
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kc
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! Output variables
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double precision,intent(out) :: ZB_dyn(nS,nS)
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! Initialization
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ZB_dyn(:,:) = 0d0
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! Number of poles taken into account
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maxS = nS
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! Build dynamic A matrix
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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do kc=1,maxS
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2
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chi = chi + rho(i,b,kc)*rho(a,j,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps)**2
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eps = (OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2
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chi = chi + rho(i,b,kc)*rho(a,j,kc)*((OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps)**2
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enddo
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ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + 2d0*lambda*chi
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enddo
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enddo
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enddo
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enddo
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end subroutine Bethe_Salpeter_ZB_matrix_dynamic
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@ -25,6 +25,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
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|
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! Local variables
|
! Local variables
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|
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|
logical :: TDA_dyn = .false.
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integer :: ia
|
integer :: ia
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integer,parameter :: maxS = 10
|
integer,parameter :: maxS = 10
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double precision :: gapGW
|
double precision :: gapGW
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@ -35,11 +36,13 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
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|||||||
double precision,allocatable :: Y(:)
|
double precision,allocatable :: Y(:)
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||||||
double precision,allocatable :: A_dyn(:,:)
|
double precision,allocatable :: A_dyn(:,:)
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double precision,allocatable :: B_dyn(:,:)
|
double precision,allocatable :: B_dyn(:,:)
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double precision,allocatable :: Z_dyn(:,:)
|
double precision,allocatable :: ZA_dyn(:,:)
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|
double precision,allocatable :: ZB_dyn(:,:)
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||||||
|
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! Memory allocation
|
! Memory allocation
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||||||
|
|
||||||
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),B_dyn(nS,nS),Z_dyn(nS,nS))
|
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),ZA_dyn(nS,nS))
|
||||||
|
if(TDA_dyn) allocate(B_dyn(nS,nS),ZB_dyn(nS,nS))
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||||||
|
|
||||||
gapGW = eGW(nO+1) - eGW(nO)
|
gapGW = eGW(nO+1) - eGW(nO)
|
||||||
|
|
||||||
@ -54,24 +57,36 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
|
|||||||
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
||||||
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
||||||
|
|
||||||
|
! Resonant part of the BSE correction
|
||||||
|
|
||||||
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),A_dyn(:,:))
|
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),A_dyn(:,:))
|
||||||
|
|
||||||
! Renormalization factor
|
! Renormalization factor of the resonant part
|
||||||
|
|
||||||
call Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),Z_dyn(:,:))
|
call Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),ZA_dyn(:,:))
|
||||||
ZDyn(ia) = dot_product(X(:),matmul(Z_dyn(:,:),X(:)))
|
|
||||||
ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
|
|
||||||
|
|
||||||
! First-order correction
|
! First-order correction
|
||||||
|
|
||||||
if(.true.) then
|
if(TDA_dyn) then
|
||||||
|
|
||||||
|
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:)))
|
||||||
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
|
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
|
! Anti-resonant part of the BSE correction
|
||||||
|
|
||||||
call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),B_dyn(:,:))
|
call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),B_dyn(:,:))
|
||||||
|
|
||||||
|
! Renormalization factor of the anti-resonant part
|
||||||
|
|
||||||
|
call Bethe_Salpeter_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),ZB_dyn(:,:))
|
||||||
|
|
||||||
|
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) &
|
||||||
|
- dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) &
|
||||||
|
+ dot_product(X(:),matmul(ZB_dyn(:,:),Y(:))) &
|
||||||
|
- dot_product(Y(:),matmul(ZB_dyn(:,:),X(:)))
|
||||||
|
|
||||||
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) &
|
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) &
|
||||||
- dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
|
- dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
|
||||||
+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) &
|
+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) &
|
||||||
@ -79,6 +94,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
|
|||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
|
||||||
OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
|
OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
|
||||||
|
|
||||||
write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
|
write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user