mirror of
https://github.com/pfloos/quack
synced 2024-08-26 14:11:47 +02:00
numgrid
This commit is contained in:
parent
97d5958add
commit
941ab79dc1
@ -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. 2.134
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O 0. 0. 2.8
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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
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F 0. 0. 2.640
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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. 1.402
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H 0. 0. 2.3
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|
@ -2,4 +2,4 @@
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2 6 6 0 0
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# Znuc x y z
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Li 0. 0. 0.
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F 0. 0. 2.974
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F 0. 0. 2.965
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|
121
input/basis
121
input/basis
@ -1,39 +1,98 @@
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1 10
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S 8
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1 24350.0000000 0.0005020
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2 3650.0000000 0.0038810
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3 829.6000000 0.0199970
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4 234.0000000 0.0784180
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5 75.6100000 0.2296760
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6 26.7300000 0.4327220
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7 9.9270000 0.3506420
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8 1.1020000 -0.0076450
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S 8
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1 24350.0000000 -0.0001180
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2 3650.0000000 -0.0009150
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3 829.6000000 -0.0047370
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4 234.0000000 -0.0192330
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5 75.6100000 -0.0603690
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6 26.7300000 -0.1425080
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7 9.9270000 -0.1777100
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8 1.1020000 0.6058360
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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 2.8360000 1.0000000
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1 0.0951500 1.0000000
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S 1
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||||
1 0.3782000 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 54.7000000 0.0171510
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2 12.4300000 0.1076560
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3 3.6790000 0.3216810
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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 1.1430000 1.0000000
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||||
1 0.1192000 1.0000000
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||||
P 1
|
||||
1 0.3300000 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 4.0140000 1.0000000
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1 0.3440000 1.0000000
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D 1
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1 1.0960000 1.0000000
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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 2.5440000 1.0000000
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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 15
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S 9
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1 74530.0000000 0.0000950
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2 11170.0000000 0.0007380
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3 2543.0000000 0.0038580
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4 721.0000000 0.0159260
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5 235.9000000 0.0542890
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6 85.6000000 0.1495130
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7 33.5500000 0.3082520
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8 13.9300000 0.3948530
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9 5.9150000 0.2110310
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S 9
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1 74530.0000000 -0.0000220
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2 11170.0000000 -0.0001720
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3 2543.0000000 -0.0008910
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4 721.0000000 -0.0037480
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5 235.9000000 -0.0128620
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6 85.6000000 -0.0380610
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7 33.5500000 -0.0862390
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8 13.9300000 -0.1558650
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9 5.9150000 -0.1109140
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S 1
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1 1.8430000 1.0000000
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S 1
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1 0.7124000 1.0000000
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S 1
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1 0.2637000 1.0000000
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P 3
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1 80.3900000 0.0063470
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2 18.6300000 0.0442040
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3 5.6940000 0.1685140
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P 1
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1 1.9530000 1.0000000
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P 1
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1 0.6702000 1.0000000
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P 1
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1 0.2166000 1.0000000
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D 1
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1 5.0140000 1.0000000
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D 1
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1 1.7250000 1.0000000
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D 1
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1 0.5860000 1.0000000
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F 1
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1 3.5620000 1.0000000
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F 1
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1 1.1480000 1.0000000
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G 1
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1 2.3760000 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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# G0F2 evGF2 G0F3 evGF3
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T F F F
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F F 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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F F F
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T F F
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# MCMP2
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F
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|
@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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1 5 5 0 0
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2 6 6 0 0
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# Znuc x y z
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Ne 0.0 0.0 0.0
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Li 0. 0. 0.
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F 0. 0. 2.965
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|
@ -1,3 +1,4 @@
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1
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2
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Ne 0.0000000000 0.0000000000 0.0000000000
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Li 0.0000000000 0.0000000000 0.0000000000
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F 0.0000000000 0.0000000000 1.5690105433
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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 lin renorm
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256 0.00001 T 5 F 3
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256 0.00001 T 5 T 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 T 0.000
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# ACFDT: AC Kx XBS
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T F F
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T F T
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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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|
121
input/weight
121
input/weight
@ -1,39 +1,98 @@
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1 10
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S 8
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1 24350.0000000 0.0005020
|
||||
2 3650.0000000 0.0038810
|
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3 829.6000000 0.0199970
|
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4 234.0000000 0.0784180
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5 75.6100000 0.2296760
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6 26.7300000 0.4327220
|
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7 9.9270000 0.3506420
|
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8 1.1020000 -0.0076450
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S 8
|
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1 24350.0000000 -0.0001180
|
||||
2 3650.0000000 -0.0009150
|
||||
3 829.6000000 -0.0047370
|
||||
4 234.0000000 -0.0192330
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||||
5 75.6100000 -0.0603690
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6 26.7300000 -0.1425080
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7 9.9270000 -0.1777100
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8 1.1020000 0.6058360
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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
|
||||
3 225.7000000 0.0047280
|
||||
4 64.2900000 0.0191970
|
||||
5 21.1800000 0.0630470
|
||||
6 7.7240000 0.1632080
|
||||
7 3.0030000 0.3148270
|
||||
8 1.2120000 0.3939360
|
||||
9 0.4930000 0.1969180
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S 9
|
||||
1 6601.0000000 -0.0000180
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||||
2 989.7000000 -0.0001420
|
||||
3 225.7000000 -0.0007410
|
||||
4 64.2900000 -0.0030200
|
||||
5 21.1800000 -0.0101230
|
||||
6 7.7240000 -0.0270940
|
||||
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 2.8360000 1.0000000
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1 0.0951500 1.0000000
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S 1
|
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1 0.3782000 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 54.7000000 0.0171510
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2 12.4300000 0.1076560
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3 3.6790000 0.3216810
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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
|
||||
1 1.1430000 1.0000000
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||||
1 0.1192000 1.0000000
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||||
P 1
|
||||
1 0.3300000 1.0000000
|
||||
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 4.0140000 1.0000000
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||||
1 0.3440000 1.0000000
|
||||
D 1
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||||
1 1.0960000 1.0000000
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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 2.5440000 1.0000000
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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 15
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||||
S 9
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||||
1 74530.0000000 0.0000950
|
||||
2 11170.0000000 0.0007380
|
||||
3 2543.0000000 0.0038580
|
||||
4 721.0000000 0.0159260
|
||||
5 235.9000000 0.0542890
|
||||
6 85.6000000 0.1495130
|
||||
7 33.5500000 0.3082520
|
||||
8 13.9300000 0.3948530
|
||||
9 5.9150000 0.2110310
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||||
S 9
|
||||
1 74530.0000000 -0.0000220
|
||||
2 11170.0000000 -0.0001720
|
||||
3 2543.0000000 -0.0008910
|
||||
4 721.0000000 -0.0037480
|
||||
5 235.9000000 -0.0128620
|
||||
6 85.6000000 -0.0380610
|
||||
7 33.5500000 -0.0862390
|
||||
8 13.9300000 -0.1558650
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9 5.9150000 -0.1109140
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S 1
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1 1.8430000 1.0000000
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||||
S 1
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1 0.7124000 1.0000000
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S 1
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1 0.2637000 1.0000000
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P 3
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1 80.3900000 0.0063470
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2 18.6300000 0.0442040
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3 5.6940000 0.1685140
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P 1
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1 1.9530000 1.0000000
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P 1
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1 0.6702000 1.0000000
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P 1
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1 0.2166000 1.0000000
|
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D 1
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1 5.0140000 1.0000000
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D 1
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1 1.7250000 1.0000000
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D 1
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1 0.5860000 1.0000000
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F 1
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1 3.5620000 1.0000000
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F 1
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1 1.1480000 1.0000000
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G 1
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1 2.3760000 1.0000000
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|
@ -1,7 +1,7 @@
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#! /bin/bash
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MOL="H2"
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BASIS="cc-pvqz"
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BASIS="cc-pvdz"
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R_START=1.0
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R_END=2.4
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DR=0.1
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@ -1,10 +1,10 @@
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#! /bin/bash
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MOL="LiF"
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BASIS="cc-pvqz"
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R_START=2.965
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R_END=2.965
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DR=0.001
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BASIS="cc-pvdz"
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R_START=2.5
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R_END=3.6
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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@ -1,7 +1,7 @@
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#! /bin/bash
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MOL="LiH"
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BASIS="cc-pvqz"
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BASIS="cc-pvdz"
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R_START=2.5
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R_END=3.6
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DR=0.1
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@ -21,7 +21,7 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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double precision :: eps
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double precision :: VV
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double precision,allocatable :: eGF2(:)
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double precision,allocatable :: Bpp(:,:)
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double precision,allocatable :: Sig(:)
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double precision,allocatable :: Z(:)
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integer :: i,j,a,b,p
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@ -36,13 +36,19 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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! Memory allocation
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allocate(Bpp(nBas,2),Z(nBas),eGF2(nBas))
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allocate(Sig(nBas),Z(nBas),eGF2(nBas))
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if(linearize) then
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! Frequency-dependent second-order contribution
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write(*,*) '*** Quasiparticle equation will be linearized ***'
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write(*,*)
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Bpp(:,:) = 0d0
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Z(:) = 0d0
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end if
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! Frequency-dependent second-order contribution
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Sig(:) = 0d0
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Z(:) = 0d0
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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@ -51,8 +57,8 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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eps = e0(p) + e0(a) - e0(i) - e0(j)
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VV = (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)
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Bpp(p,1) = Bpp(p,1) + VV/eps
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Z(p) = Z(p) + VV/eps**2
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||||
Sig(p) = Sig(p) + VV/eps
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Z(p) = Z(p) + VV/eps**2
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end do
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end do
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@ -66,8 +72,8 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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eps = e0(p) + e0(i) - e0(a) - e0(b)
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VV = (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)
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Bpp(p,2) = Bpp(p,2) + VV/eps
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Z(p) = Z(p) + VV/eps**2
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Sig(p) = Sig(p) + VV/eps
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Z(p) = Z(p) + VV/eps**2
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end do
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end do
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@ -78,15 +84,16 @@ subroutine G0F2(linearize,nBas,nC,nO,nV,nR,V,e0)
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if(linearize) then
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eGF2(:) = e0(:) + Z(:)*(Bpp(:,1) + Bpp(:,2))
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eGF2(:) = e0(:) + Z(:)*Sig(:)
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else
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eGF2(:) = e0(:) + Bpp(:,1) + Bpp(:,2)
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||||
eGF2(:) = e0(:) + Sig(:)
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||||
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end if
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! Print results
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||||
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||||
call print_G0F2(nBas,nO,e0,eGF2,Z)
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call print_G0F2(nBas,nO,e0,Sig,eGF2,Z)
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end subroutine G0F2
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@ -71,7 +71,7 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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! Compute linear response
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call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR, &
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call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR, &
|
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nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:), &
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Omega2s(:),X2s(:,:),Y2s(:,:), &
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@ -96,7 +96,7 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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! Compute linear response
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call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR, &
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call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR, &
|
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nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
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||||
Omega1t(:),X1t(:,:),Y1t(:,:), &
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Omega2t(:),X2t(:,:),Y2t(:,:), &
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@ -113,6 +113,9 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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X1t(:,:),Y1t(:,:),rho1t(:,:,:), &
|
||||
X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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||||
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||||
rho2s(:,:,:) = 0d0
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||||
rho2t(:,:,:) = 0d0
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!----------------------------------------------
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||||
! Compute T-matrix version of the self-energy
|
||||
!----------------------------------------------
|
||||
@ -133,7 +136,8 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
||||
! Solve the quasi-particle equation
|
||||
!----------------------------------------------
|
||||
|
||||
eG0T0(:) = eHF(:) + Z(:)*SigT(:)
|
||||
eG0T0(:) = eHF(:) + SigT(:)
|
||||
! eG0T0(:) = eHF(:) + Z(:)*SigT(:)
|
||||
|
||||
!----------------------------------------------
|
||||
! Dump results
|
||||
|
@ -481,7 +481,7 @@ program QuAcK
|
||||
if(doppRPA) then
|
||||
|
||||
call cpu_time(start_ppRPA)
|
||||
call ppRPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
call ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
call cpu_time(end_ppRPA)
|
||||
|
||||
t_ppRPA = end_ppRPA - start_ppRPA
|
||||
@ -636,7 +636,8 @@ program QuAcK
|
||||
|
||||
call cpu_time(start_G0T0)
|
||||
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 soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
|
||||
call cpu_time(end_G0T0)
|
||||
|
||||
t_G0T0 = end_G0T0 - start_G0T0
|
||||
|
@ -28,7 +28,7 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
||||
double precision :: rcond
|
||||
double precision,allocatable :: eGF2(:)
|
||||
double precision,allocatable :: eOld(:)
|
||||
double precision,allocatable :: Bpp(:,:)
|
||||
double precision,allocatable :: Sig(:)
|
||||
double precision,allocatable :: Z(:)
|
||||
double precision,allocatable :: error_diis(:,:)
|
||||
double precision,allocatable :: e_diis(:,:)
|
||||
@ -45,7 +45,7 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Bpp(nBas,2),Z(nBas),eGF2(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
||||
allocate(Sig(nBas),Z(nBas),eGF2(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
||||
|
||||
! Initialization
|
||||
|
||||
@ -65,7 +65,7 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
||||
|
||||
! Frequency-dependent second-order contribution
|
||||
|
||||
Bpp(:,:) = 0d0
|
||||
Sig(:) = 0d0
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
@ -74,7 +74,7 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
||||
|
||||
eps = eGF2(p) + e0(a) - e0(i) - e0(j)
|
||||
|
||||
Bpp(p,1) = Bpp(p,1) &
|
||||
Sig(p) = Sig(p) &
|
||||
+ (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)/eps
|
||||
|
||||
end do
|
||||
@ -89,7 +89,7 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
||||
|
||||
eps = eGF2(p) + e0(i) - e0(a) - e0(b)
|
||||
|
||||
Bpp(p,2) = Bpp(p,2) &
|
||||
Sig(p) = Sig(p) &
|
||||
+ (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)/eps
|
||||
|
||||
end do
|
||||
@ -133,11 +133,11 @@ subroutine evGF2(maxSCF,thresh,max_diis,linearize,nBas,nC,nO,nV,nR,V,e0)
|
||||
|
||||
if(linearize) then
|
||||
|
||||
eGF2(:) = e0(:) + Z(:)*(Bpp(:,1) + Bpp(:,2))
|
||||
eGF2(:) = e0(:) + Z(:)*Sig(:)
|
||||
|
||||
else
|
||||
|
||||
eGF2(:) = e0(:) + Bpp(:,1) + Bpp(:,2)
|
||||
eGF2(:) = e0(:) + Sig(:)
|
||||
|
||||
end if
|
||||
|
||||
|
@ -49,6 +49,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
||||
! + ERI(p,i,c,d)*X1(cd,ab)
|
||||
+ (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) &
|
||||
/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -60,6 +61,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
||||
! + ERI(p,i,k,l)*Y1(kl,ab)
|
||||
+ (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) &
|
||||
/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -116,6 +118,8 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
||||
cd = cd + 1
|
||||
rho1(p,i,ab) = rho1(p,i,ab) &
|
||||
+ (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
|
||||
print*,rho1(p,i,ab),ERI(p,i,c,d),X1(cd,ab)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -125,6 +129,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
||||
kl = kl + 1
|
||||
rho1(p,i,ab) = rho1(p,i,ab) &
|
||||
+ (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
|
||||
print*,rho1(p,i,ab),ERI(p,i,k,l),Y1(kl,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -140,6 +145,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
||||
cd = cd + 1
|
||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
||||
+ (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
|
@ -25,6 +25,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
|
||||
! Define the chemical potential
|
||||
|
||||
eF = e(nO) + e(nO+1)
|
||||
eF = 0d0
|
||||
|
||||
! Build C matrix for the singlet manifold
|
||||
|
||||
|
@ -25,6 +25,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
|
||||
! Define the chemical potential
|
||||
|
||||
eF = e(nO) + e(nO+1)
|
||||
eF = 0d0
|
||||
|
||||
! Build the D matrix for the singlet manifold
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
|
||||
subroutine linear_response_pp(ispin,ortho_eigvec,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
|
||||
e,ERI,Omega1,X1,Y1,Omega2,X2,Y2,EcppRPA)
|
||||
|
||||
! Compute the p-p channel of the linear response: see Scuseria et al. JCP 139, 104113 (2013)
|
||||
@ -8,6 +8,7 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: ortho_eigvec
|
||||
logical,intent(in) :: BSE
|
||||
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR
|
||||
integer,intent(in) :: nOO
|
||||
@ -127,11 +128,13 @@ subroutine linear_response_pp(ispin,BSE,nBas,nC,nO,nV,nR,nOO,nVV, &
|
||||
|
||||
! Split the various quantities in p-p and h-h parts
|
||||
|
||||
call sort_ppRPA(nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
|
||||
call sort_ppRPA(ortho_eigvec,nOO,nVV,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),Y2(:,:))
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
! EcppRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)) )
|
||||
! print*,+sum(Omega1(:)),- trace_matrix(nVV,C(:,:))
|
||||
! print*,-sum(Omega2(:)),- trace_matrix(nOO,D(:,:))
|
||||
EcppRPA = +sum(Omega1(:)) - trace_matrix(nVV,C(:,:))
|
||||
! EcppRPA = -sum(Omega2(:)) - trace_matrix(nOO,D(:,:))
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine ppRPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
|
||||
subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,e)
|
||||
|
||||
! Perform pp-RPA calculation
|
||||
|
||||
@ -7,7 +7,6 @@ subroutine ppRPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: doACFDT
|
||||
logical,intent(in) :: singlet_manifold
|
||||
logical,intent(in) :: triplet_manifold
|
||||
integer,intent(in) :: nBas
|
||||
@ -62,7 +61,7 @@ subroutine ppRPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc
|
||||
allocate(Omega1(nVV,nspin),X1(nVV,nVV,nspin),Y1(nOO,nVV,nspin), &
|
||||
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
||||
|
||||
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||
call linear_response_pp(ispin,.false.,.false.,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
||||
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
||||
Ec_ppRPA(ispin))
|
||||
@ -91,9 +90,9 @@ subroutine ppRPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc
|
||||
Omega2(nOO,nspin),X2(nVV,nOO,nspin),Y2(nOO,nOO,nspin))
|
||||
|
||||
|
||||
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
||||
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
||||
call linear_response_pp(ispin,.false.,.false.,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI, &
|
||||
Omega1(:,ispin),X1(:,:,ispin),Y1(:,:,ispin), &
|
||||
Omega2(:,ispin),X2(:,:,ispin),Y2(:,:,ispin), &
|
||||
Ec_ppRPA(ispin))
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:,ispin))
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine print_G0F2(nBas,nO,eHF,eGF2,Z)
|
||||
subroutine print_G0F2(nBas,nO,eHF,Sig,eGF2,Z)
|
||||
|
||||
! Print one-electron energies and other stuff for G0F2
|
||||
|
||||
@ -8,6 +8,7 @@ subroutine print_G0F2(nBas,nO,eHF,eGF2,Z)
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: Sig(nBas)
|
||||
double precision,intent(in) :: eGF2(nBas)
|
||||
double precision,intent(in) :: Z(nBas)
|
||||
|
||||
@ -24,23 +25,23 @@ subroutine print_G0F2(nBas,nO,eHF,eGF2,Z)
|
||||
|
||||
! Dump results
|
||||
|
||||
write(*,*)'--------------------------------------------------------'
|
||||
write(*,*)'--------------------------------------------------------------------------'
|
||||
write(*,*)' Frequency-dependent G0F2 calculation'
|
||||
write(*,*)'--------------------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A10,1X,A1,1X)') &
|
||||
'|','#','|','e_HF (eV)','|','e_G0F2 (eV)','|','Z','|'
|
||||
write(*,*)'--------------------------------------------------------'
|
||||
write(*,*)'--------------------------------------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A10,1X,A1,1X)') &
|
||||
'|','#','|','e_HF (eV)','|','Sigma (eV)','|','e_G0F2 (eV)','|','Z','|'
|
||||
write(*,*)'--------------------------------------------------------------------------'
|
||||
|
||||
do p=1,nBas
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||
'|',p,'|',eHF(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|'
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||
'|',p,'|',eHF(p)*HaToeV,'|',Sig(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|'
|
||||
enddo
|
||||
|
||||
write(*,*)'--------------------------------------------------------'
|
||||
write(*,*)'--------------------------------------------------------------------------'
|
||||
write(*,'(2X,A27,F15.6)') 'G0F2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
|
||||
write(*,'(2X,A27,F15.6)') 'G0F2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
|
||||
write(*,'(2X,A27,F15.6)') 'G0F2 HOMO-LUMO gap (eV):',Gap*HaToeV
|
||||
write(*,*)'--------------------------------------------------------'
|
||||
write(*,*)'--------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_G0F2
|
||||
|
@ -21,7 +21,16 @@ subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA)
|
||||
|
||||
HOMO = nO
|
||||
LUMO = HOMO + 1
|
||||
Gap = eGW(LUMO)-eGW(HOMO)
|
||||
if(nBas >= LUMO) then
|
||||
|
||||
Gap = eGW(LUMO) - eGW(HOMO)
|
||||
|
||||
else
|
||||
|
||||
Gap = 0d0
|
||||
|
||||
end if
|
||||
|
||||
|
||||
! Dump results
|
||||
|
||||
|
@ -1,44 +1,53 @@
|
||||
subroutine print_evGF2(nBas,nO,nSCF,Conv,eHF,eGF2)
|
||||
subroutine print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF2)
|
||||
|
||||
! Print one-electron energies and other stuff for GF2
|
||||
! Print one-electron energies and other stuff for G0F2
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
integer,intent(in) :: nBas,nO,nSCF
|
||||
double precision,intent(in) :: Conv,eHF(nBas),eGF2(nBas)
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nSCF
|
||||
double precision,intent(in) :: Conv
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: Sig(nBas)
|
||||
double precision,intent(in) :: eGF2(nBas)
|
||||
double precision,intent(in) :: Z(nBas)
|
||||
|
||||
integer :: x,HOMO,LUMO
|
||||
integer :: p
|
||||
integer :: HOMO
|
||||
integer :: LUMO
|
||||
double precision :: Gap
|
||||
|
||||
! HOMO and LUMO
|
||||
|
||||
HOMO = nO
|
||||
LUMO = HOMO + 1
|
||||
Gap = eGF2(LUMO)-eGF2(HOMO)
|
||||
Gap = eGF2(LUMO) - eGF2(HOMO)
|
||||
|
||||
! Dump results
|
||||
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,*)'--------------------------------------------------------------------------'
|
||||
write(*,*)' Frequency-dependent evGF2 calculation'
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
|
||||
'|','#','|','e_HF (eV)','|','e_evGF2 (eV)','|'
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,*)'--------------------------------------------------------------------------'
|
||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A10,1X,A1,1X)') &
|
||||
'|','#','|','e_HF (eV)','|','Sigma (eV)','|','e_evGF2 (eV)','|','Z','|'
|
||||
write(*,*)'--------------------------------------------------------------------------'
|
||||
|
||||
do x=1,nBas
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
|
||||
'|',x,'|',eHF(x)*HaToeV,'|',eGF2(x)*HaToeV,'|'
|
||||
do p=1,nBas
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||
'|',p,'|',eHF(p)*HaToeV,'|',Sig(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|'
|
||||
enddo
|
||||
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||||
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
||||
write(*,*)'-------------------------------------------'
|
||||
|
||||
write(*,*)'--------------------------------------------------------------------------'
|
||||
write(*,'(2X,A27,F15.6)') 'evGF2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
|
||||
write(*,'(2X,A27,F15.6)') 'evGF2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
|
||||
write(*,'(2X,A27,F15.6)') 'evGF2 HOMO-LUMO gap (eV):',Gap*HaToeV
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,*)'--------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_evGF2
|
||||
|
@ -8,7 +8,7 @@ subroutine print_evGF3(nBas,nO,nSCF,Conv,eHF,Z,eGF3)
|
||||
integer,intent(in) :: nBas,nO,nSCF
|
||||
double precision,intent(in) :: Conv,eHF(nBas),eGF3(nBas),Z(nBas)
|
||||
|
||||
integer :: x,HOMO,LUMO
|
||||
integer :: p,HOMO,LUMO
|
||||
double precision :: Gap
|
||||
|
||||
! HOMO and LUMO
|
||||
@ -26,9 +26,9 @@ subroutine print_evGF3(nBas,nO,nSCF,Conv,eHF,Z,eGF3)
|
||||
'|','#','|','e_HF (eV)','|','Z','|','e_evGF3 (eV)','|'
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
|
||||
do x=1,nBas
|
||||
do p=1,nBas
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
|
||||
'|',x,'|',eHF(x)*HaToeV,'|',Z(x),'|',eGF3(x)*HaToeV,'|'
|
||||
'|',p,'|',eHF(p)*HaToeV,'|',Z(p),'|',eGF3(p)*HaToeV,'|'
|
||||
enddo
|
||||
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
|
@ -42,7 +42,7 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
||||
do i=nC+1,nO
|
||||
do cd=1,nVVs
|
||||
eps = e(p) + e(i) - Omega1s(cd)
|
||||
Z(p) = Z(p) + 1d0*(rho1s(p,i,cd)/eps)**2
|
||||
Z(p) = Z(p) + (rho1s(p,i,cd)/eps)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -53,7 +53,7 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
||||
do a=1,nV-nR
|
||||
do kl=1,nOOs
|
||||
eps = e(p) + e(nO+a) - Omega2s(kl)
|
||||
Z(p) = Z(p) + 1d0*(rho2s(p,a,kl)/eps)**2
|
||||
Z(p) = Z(p) + (rho2s(p,a,kl)/eps)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -68,7 +68,7 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
||||
do i=nC+1,nO
|
||||
do cd=1,nVVt
|
||||
eps = e(p) + e(i) - Omega1t(cd)
|
||||
Z(p) = Z(p) + 1d0*(rho1t(p,i,cd)/eps)**2
|
||||
Z(p) = Z(p) + (rho1t(p,i,cd)/eps)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -79,7 +79,7 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
||||
do a=1,nV-nR
|
||||
do kl=1,nOOt
|
||||
eps = e(p) + e(nO+a) - Omega2t(kl)
|
||||
Z(p) = Z(p) + 1d0*(rho2t(p,a,kl)/eps)**2
|
||||
Z(p) = Z(p) + (rho2t(p,a,kl)/eps)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
@ -46,7 +46,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
||||
do i=nC+1,nO
|
||||
do cd=1,nVVs
|
||||
eps = e(p) + e(i) - Omega1s(cd)
|
||||
SigT(p) = SigT(p) + 1d0*rho1s(p,i,cd)**2/eps
|
||||
SigT(p) = SigT(p) + rho1s(p,i,cd)**2/eps
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -57,7 +57,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
||||
do a=1,nV-nR
|
||||
do kl=1,nOOs
|
||||
eps = e(p) + e(nO+a) - Omega2s(kl)
|
||||
SigT(p) = SigT(p) + 1d0*rho2s(p,a,kl)**2/eps
|
||||
SigT(p) = SigT(p) + rho2s(p,a,kl)**2/eps
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -72,7 +72,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
||||
do i=nC+1,nO
|
||||
do cd=1,nVVt
|
||||
eps = e(p) + e(i) - Omega1t(cd)
|
||||
SigT(p) = SigT(p) + 1d0*rho1t(p,i,cd)**2/eps
|
||||
SigT(p) = SigT(p) + rho1t(p,i,cd)*rho1t(p,i,cd)/eps
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -83,7 +83,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
||||
do a=1,nV-nR
|
||||
do kl=1,nOOt
|
||||
eps = e(p) + e(nO+a) - Omega2t(kl)
|
||||
SigT(p) = SigT(p) + 1d0*rho2t(p,a,kl)**2/eps
|
||||
SigT(p) = SigT(p) + rho2t(p,a,kl)*rho2t(p,a,kl)/eps
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
@ -79,8 +79,8 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call linear_response_pp(ispin,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV, &
|
||||
seHF,sERI,Omega1,X1,Y1,Omega2,X2,Y2, &
|
||||
call linear_response_pp(ispin,.true.,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV, &
|
||||
seHF,sERI,Omega1,X1,Y1,Omega2,X2,Y2, &
|
||||
EcRPA)
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1(:))
|
||||
@ -92,6 +92,10 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
||||
X1(:,:),Y1(:,:),rho1(:,:,:), &
|
||||
X2(:,:),Y2(:,:),rho2(:,:,:))
|
||||
|
||||
|
||||
|
||||
rho2(:,:,:) = 0d0
|
||||
|
||||
!----------------------------------------------
|
||||
! Compute T-matrix version of the self-energy
|
||||
!----------------------------------------------
|
||||
@ -112,7 +116,8 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
||||
! Solve the quasi-particle equation
|
||||
!----------------------------------------------
|
||||
|
||||
eG0T0(:) = seHF(:) + Z(:)*SigT(:)
|
||||
eG0T0(:) = seHF(:) + SigT(:)
|
||||
! eG0T0(:) = seHF(:) + Z(:)*SigT(:)
|
||||
|
||||
!----------------------------------------------
|
||||
! Dump results
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
subroutine sort_ppRPA(ortho_eigvec,nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
|
||||
! Compute the metric matrix for pp-RPA
|
||||
|
||||
@ -7,6 +7,7 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: ortho_eigvec
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: Omega(nOO+nVV)
|
||||
@ -91,24 +92,28 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
|
||||
if(minval(Omega1(:)) < 0d0 .or. ab /= nVV) call print_warning('You may have instabilities in pp-RPA!!')
|
||||
if(maxval(Omega2(:)) > 0d0 .or. ij /= nOO) call print_warning('You may have instabilities in pp-RPA!!')
|
||||
|
||||
write(*,*) 'pp-RPA positive excitation energies'
|
||||
call matout(nVV,1,Omega1(:))
|
||||
write(*,*)
|
||||
! write(*,*) 'pp-RPA positive excitation energies'
|
||||
! call matout(nVV,1,Omega1(:))
|
||||
! write(*,*)
|
||||
|
||||
write(*,*) 'pp-RPA negative excitation energies'
|
||||
call matout(nOO,1,Omega2(:))
|
||||
write(*,*)
|
||||
! write(*,*) 'pp-RPA negative excitation energies'
|
||||
! call matout(nOO,1,Omega2(:))
|
||||
! write(*,*)
|
||||
|
||||
! Orthogonalize eigenvectors
|
||||
|
||||
S1 = + matmul(transpose(Z1),matmul(M,Z1))
|
||||
S2 = - matmul(transpose(Z2),matmul(M,Z2))
|
||||
if(ortho_eigvec) then
|
||||
|
||||
call orthogonalization_matrix(1,nVV,S1,O1)
|
||||
call orthogonalization_matrix(1,nOO,S2,O2)
|
||||
S1 = + matmul(transpose(Z1),matmul(M,Z1))
|
||||
S2 = - matmul(transpose(Z2),matmul(M,Z2))
|
||||
|
||||
Z1 = matmul(Z1,O1)
|
||||
Z2 = matmul(Z2,O2)
|
||||
if(nVV > 0) call orthogonalization_matrix(1,nVV,S1,O1)
|
||||
if(nOO > 0) call orthogonalization_matrix(1,nOO,S2,O2)
|
||||
|
||||
Z1 = matmul(Z1,O1)
|
||||
Z2 = matmul(Z2,O2)
|
||||
|
||||
end if
|
||||
|
||||
X1(1:nVV,1:nVV) = Z1( 1: nVV,1:nVV)
|
||||
Y1(1:nOO,1:nVV) = Z1(nVV+1:nOO+nVV,1:nVV)
|
||||
|
@ -14,7 +14,7 @@ ifeq ($(PROFIL),1)
|
||||
FC += -p -fno-inline
|
||||
endif
|
||||
|
||||
LIBS = ../../lib/*.a
|
||||
LIBS = -lstdc++ ../../lib/*.a
|
||||
LIBS += -lblas -llapack
|
||||
|
||||
SRCF90 = $(wildcard *.f90)
|
||||
@ -23,15 +23,18 @@ SRC = $(wildcard *.F)
|
||||
|
||||
OBJ = $(patsubst %.f90,$(ODIR)/%.o,$(SRCF90)) $(patsubst %.F,$(ODIR)/%.o,$(SRC))
|
||||
|
||||
$(ODIR)/%.o: %.f90
|
||||
$(FC) -c -o $@ $< $(FFLAGS)
|
||||
|
||||
$(ODIR)/%.o: %.F
|
||||
$(FC) -c -o $@ $< $(FFLAGS)
|
||||
|
||||
$(BDIR)/eDFT: $(OBJ)
|
||||
$(FC) -o $@ $^ $(FFLAGS) $(LIBS)
|
||||
|
||||
numgrid.mod: numgrid.f90
|
||||
$(FC) -c -o $@ $< $(FFLAGS)
|
||||
|
||||
$(ODIR)/%.o: %.f90 numgrid.mod
|
||||
$(FC) -c -o $@ $< $(FFLAGS)
|
||||
|
||||
$(ODIR)/%.o: %.F numgrid.mod
|
||||
$(FC) -c -o $@ $< $(FFLAGS)
|
||||
|
||||
debug:
|
||||
DEBUG=1 make $(BDIR)/eDFT
|
||||
|
||||
@ -39,4 +42,4 @@ profil:
|
||||
PROFIL=1 make $(BDIR)/eDFT
|
||||
|
||||
clean:
|
||||
rm -f $(ODIR)/*.o $(BDIR)/eDFT $(BDIR)/debug
|
||||
rm -f $(ODIR)/*.o $(BDIR)/eDFT $(BDIR)/debug numgrid.mod
|
||||
|
113
src/eDFT/numgrid.f90
Normal file
113
src/eDFT/numgrid.f90
Normal file
@ -0,0 +1,113 @@
|
||||
module numgrid
|
||||
|
||||
use, intrinsic :: iso_c_binding, only: c_ptr, c_double, c_int
|
||||
|
||||
implicit none
|
||||
|
||||
public numgrid_new_atom_grid
|
||||
public numgrid_free_atom_grid
|
||||
public numgrid_get_num_grid_points
|
||||
public numgrid_get_num_radial_grid_points
|
||||
public numgrid_get_grid
|
||||
public numgrid_get_radial_grid
|
||||
public numgrid_get_angular_grid
|
||||
|
||||
private
|
||||
|
||||
interface numgrid_new_atom_grid
|
||||
function numgrid_new_atom_grid(radial_precision, &
|
||||
min_num_angular_points, &
|
||||
max_num_angular_points, &
|
||||
proton_charge, &
|
||||
alpha_max, &
|
||||
max_l_quantum_number, &
|
||||
alpha_min) result(context) bind (c)
|
||||
import :: c_ptr, c_double, c_int
|
||||
type(c_ptr) :: context
|
||||
real(c_double), intent(in), value :: radial_precision
|
||||
integer(c_int), intent(in), value :: min_num_angular_points
|
||||
integer(c_int), intent(in), value :: max_num_angular_points
|
||||
integer(c_int), intent(in), value :: proton_charge
|
||||
real(c_double), intent(in), value :: alpha_max
|
||||
integer(c_int), intent(in), value :: max_l_quantum_number
|
||||
real(c_double), intent(in) :: alpha_min(*)
|
||||
end function
|
||||
end interface
|
||||
|
||||
interface numgrid_free_atom_grid
|
||||
subroutine numgrid_free_atom_grid(context) bind (c)
|
||||
import :: c_ptr
|
||||
type(c_ptr), value :: context
|
||||
end subroutine
|
||||
end interface
|
||||
|
||||
interface numgrid_get_num_grid_points
|
||||
function numgrid_get_num_grid_points(context) result(num_grid_points) bind (c)
|
||||
import :: c_ptr, c_int
|
||||
type(c_ptr), value :: context
|
||||
integer(c_int) :: num_grid_points
|
||||
end function
|
||||
end interface
|
||||
|
||||
interface numgrid_get_num_radial_grid_points
|
||||
function numgrid_get_num_radial_grid_points(context) result(num_radial_grid_points) bind (c)
|
||||
import :: c_ptr, c_int
|
||||
type(c_ptr), value :: context
|
||||
integer(c_int) :: num_radial_grid_points
|
||||
end function
|
||||
end interface
|
||||
|
||||
interface numgrid_get_grid
|
||||
subroutine numgrid_get_grid(context, &
|
||||
num_centers, &
|
||||
center_index, &
|
||||
x_coordinates_bohr, &
|
||||
y_coordinates_bohr, &
|
||||
z_coordinates_bohr, &
|
||||
proton_charges, &
|
||||
grid_x_bohr, &
|
||||
grid_y_bohr, &
|
||||
grid_z_bohr, &
|
||||
grid_w) bind (c)
|
||||
import :: c_ptr, c_double, c_int
|
||||
type(c_ptr), value :: context
|
||||
integer(c_int), intent(in), value :: num_centers
|
||||
integer(c_int), intent(in), value :: center_index
|
||||
real(c_double), intent(in) :: x_coordinates_bohr(*)
|
||||
real(c_double), intent(in) :: y_coordinates_bohr(*)
|
||||
real(c_double), intent(in) :: z_coordinates_bohr(*)
|
||||
integer(c_int), intent(in) :: proton_charges(*)
|
||||
real(c_double), intent(inout) :: grid_x_bohr(*)
|
||||
real(c_double), intent(inout) :: grid_y_bohr(*)
|
||||
real(c_double), intent(inout) :: grid_z_bohr(*)
|
||||
real(c_double), intent(inout) :: grid_w(*)
|
||||
end subroutine
|
||||
end interface
|
||||
|
||||
interface numgrid_get_radial_grid
|
||||
subroutine numgrid_get_radial_grid(context, &
|
||||
radial_grid_r_bohr,&
|
||||
radial_grid_w) bind (c)
|
||||
import :: c_ptr, c_double, c_int
|
||||
type(c_ptr), value :: context
|
||||
real(c_double), intent(inout) :: radial_grid_r_bohr(*)
|
||||
real(c_double), intent(inout) :: radial_grid_w(*)
|
||||
end subroutine
|
||||
end interface
|
||||
|
||||
interface numgrid_get_angular_grid
|
||||
subroutine numgrid_get_angular_grid(num_angular_grid_points, &
|
||||
angular_grid_x_bohr, &
|
||||
angular_grid_y_bohr, &
|
||||
angular_grid_z_bohr, &
|
||||
angular_grid_w) bind (c)
|
||||
import :: c_double, c_int
|
||||
integer(c_int), intent(in), value :: num_angular_grid_points
|
||||
real(c_double), intent(inout) :: angular_grid_x_bohr(*)
|
||||
real(c_double), intent(inout) :: angular_grid_y_bohr(*)
|
||||
real(c_double), intent(inout) :: angular_grid_z_bohr(*)
|
||||
real(c_double), intent(inout) :: angular_grid_w(*)
|
||||
end subroutine
|
||||
end interface
|
||||
|
||||
end module
|
156
src/eDFT/test_explicit.f90
Normal file
156
src/eDFT/test_explicit.f90
Normal file
@ -0,0 +1,156 @@
|
||||
subroutine test_numgrid
|
||||
|
||||
! in this test we compute the grid for O
|
||||
! in the presence of two H in the H2O molecule
|
||||
|
||||
use numgrid
|
||||
use, intrinsic :: iso_c_binding, only: c_ptr
|
||||
|
||||
implicit none
|
||||
|
||||
real(8) :: radial_precision
|
||||
integer :: min_num_angular_points
|
||||
integer :: max_num_angular_points
|
||||
integer :: num_centers
|
||||
integer :: proton_charges(3)
|
||||
real(8) :: x_coordinates_bohr(3)
|
||||
real(8) :: y_coordinates_bohr(3)
|
||||
real(8) :: z_coordinates_bohr(3)
|
||||
real(8) :: alpha_max
|
||||
integer :: max_l_quantum_number
|
||||
real(8) :: alpha_min(3)
|
||||
integer :: num_points
|
||||
integer :: num_radial_points
|
||||
integer :: num_angular_points
|
||||
real(8), allocatable :: grid_x_bohr(:)
|
||||
real(8), allocatable :: grid_y_bohr(:)
|
||||
real(8), allocatable :: grid_z_bohr(:)
|
||||
real(8), allocatable :: grid_w(:)
|
||||
real(8), allocatable :: angular_grid_x_bohr(:)
|
||||
real(8), allocatable :: angular_grid_y_bohr(:)
|
||||
real(8), allocatable :: angular_grid_z_bohr(:)
|
||||
real(8), allocatable :: angular_grid_w(:)
|
||||
real(8), allocatable :: radial_grid_r_bohr(:)
|
||||
real(8), allocatable :: radial_grid_w(:)
|
||||
integer :: center_index
|
||||
integer, parameter :: io_unit = 13
|
||||
real(8) :: ref(4), own(4)
|
||||
integer :: ipoint
|
||||
integer :: j
|
||||
real(8) :: error
|
||||
type(c_ptr) :: context
|
||||
|
||||
radial_precision = 1.0d-12
|
||||
min_num_angular_points = 86
|
||||
max_num_angular_points = 302
|
||||
|
||||
num_centers = 3
|
||||
|
||||
proton_charges(1) = 8
|
||||
proton_charges(2) = 1
|
||||
proton_charges(3) = 1
|
||||
|
||||
x_coordinates_bohr(1) = 0.0d0
|
||||
x_coordinates_bohr(2) = 1.43d0
|
||||
x_coordinates_bohr(3) = -1.43d0
|
||||
|
||||
y_coordinates_bohr(1) = 0.0d0
|
||||
y_coordinates_bohr(2) = 0.0d0
|
||||
y_coordinates_bohr(3) = 0.0d0
|
||||
|
||||
z_coordinates_bohr(1) = 0.0d0
|
||||
z_coordinates_bohr(2) = 1.1d0
|
||||
z_coordinates_bohr(3) = 1.1d0
|
||||
|
||||
! oxygen
|
||||
alpha_max = 11720.0d0
|
||||
max_l_quantum_number = 2
|
||||
alpha_min(1) = 0.3023d0
|
||||
alpha_min(2) = 0.2753d0
|
||||
alpha_min(3) = 1.185d0
|
||||
|
||||
open(unit=io_unit, file='../test/reference_grid/cc-pVDZ.txt', access='sequential', action='read')
|
||||
|
||||
context = numgrid_new_atom_grid(radial_precision, &
|
||||
min_num_angular_points, &
|
||||
max_num_angular_points, &
|
||||
proton_charges(1), &
|
||||
alpha_max, &
|
||||
max_l_quantum_number, &
|
||||
alpha_min)
|
||||
|
||||
num_points = numgrid_get_num_grid_points(context)
|
||||
if (num_points /= 16364) stop 1
|
||||
|
||||
allocate(grid_x_bohr(num_points))
|
||||
allocate(grid_y_bohr(num_points))
|
||||
allocate(grid_z_bohr(num_points))
|
||||
allocate(grid_w(num_points))
|
||||
|
||||
center_index = 0
|
||||
|
||||
call numgrid_get_grid(context, &
|
||||
num_centers, &
|
||||
center_index, &
|
||||
x_coordinates_bohr, &
|
||||
y_coordinates_bohr, &
|
||||
z_coordinates_bohr, &
|
||||
proton_charges, &
|
||||
grid_x_bohr, &
|
||||
grid_y_bohr, &
|
||||
grid_z_bohr, &
|
||||
grid_w)
|
||||
|
||||
do ipoint = 1, num_points
|
||||
read(io_unit, *) ref(1), ref(2), ref(3), ref(4)
|
||||
own(1) = grid_x_bohr(ipoint)
|
||||
own(2) = grid_y_bohr(ipoint)
|
||||
own(3) = grid_z_bohr(ipoint)
|
||||
own(4) = grid_w(ipoint)
|
||||
do j = 1, 4
|
||||
error = own(j) - ref(j)
|
||||
if (dabs(ref(j)) > 1.0e-15) error = error/ref(j)
|
||||
if (dabs(error) > 1.0e-5) stop 1
|
||||
end do
|
||||
end do
|
||||
close(io_unit)
|
||||
|
||||
deallocate(grid_x_bohr)
|
||||
deallocate(grid_y_bohr)
|
||||
deallocate(grid_z_bohr)
|
||||
deallocate(grid_w)
|
||||
|
||||
num_radial_points = numgrid_get_num_radial_grid_points(context)
|
||||
if (num_radial_points /= 106) stop 1
|
||||
|
||||
allocate(radial_grid_r_bohr(num_radial_points))
|
||||
allocate(radial_grid_w(num_radial_points))
|
||||
|
||||
call numgrid_get_radial_grid(context, &
|
||||
radial_grid_r_bohr, &
|
||||
radial_grid_w)
|
||||
|
||||
deallocate(radial_grid_r_bohr)
|
||||
deallocate(radial_grid_w)
|
||||
|
||||
num_angular_points = 14
|
||||
|
||||
allocate(angular_grid_x_bohr(num_angular_points))
|
||||
allocate(angular_grid_y_bohr(num_angular_points))
|
||||
allocate(angular_grid_z_bohr(num_angular_points))
|
||||
allocate(angular_grid_w(num_angular_points))
|
||||
|
||||
call numgrid_get_angular_grid(num_angular_points, &
|
||||
angular_grid_x_bohr, &
|
||||
angular_grid_y_bohr, &
|
||||
angular_grid_z_bohr, &
|
||||
angular_grid_w)
|
||||
|
||||
deallocate(angular_grid_x_bohr)
|
||||
deallocate(angular_grid_y_bohr)
|
||||
deallocate(angular_grid_z_bohr)
|
||||
deallocate(angular_grid_w)
|
||||
|
||||
call numgrid_free_atom_grid(context)
|
||||
|
||||
end subroutine
|
Loading…
Reference in New Issue
Block a user