mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:53 +01:00
CCD variants
This commit is contained in:
parent
a3eef79eed
commit
eee1a1c6b4
79
input/basis
79
input/basis
@ -1,74 +1,9 @@
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1 10
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1 3
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S 8
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S 3
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1 19500.0000000 0.0005070
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1 38.3600000 0.0238090
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2 2923.0000000 0.0039230
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2 5.7700000 0.1548910
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3 664.5000000 0.0202000
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3 1.2400000 0.4699870
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4 187.5000000 0.0790100
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5 60.6200000 0.2304390
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6 21.4200000 0.4328720
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7 7.9500000 0.3499640
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8 0.8815000 -0.0078920
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S 8
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1 19500.0000000 -0.0001170
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2 2923.0000000 -0.0009120
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3 664.5000000 -0.0047170
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4 187.5000000 -0.0190860
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5 60.6200000 -0.0596550
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6 21.4200000 -0.1400100
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7 7.9500000 -0.1767820
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8 0.8815000 0.6050430
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S 1
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S 1
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1 2.2570000 1.0000000
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1 0.2976000 1.0000000
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S 1
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1 0.3041000 1.0000000
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P 3
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1 43.8800000 0.0166650
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2 9.9260000 0.1044720
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3 2.9300000 0.3172600
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P 1
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P 1
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1 0.9132000 1.0000000
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1 1.2750000 1.0000000
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P 1
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1 0.2672000 1.0000000
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D 1
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1 3.1070000 1.0000000
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D 1
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1 0.8550000 1.0000000
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F 1
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1 1.9170000 1.0000000
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2 10
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S 8
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1 19500.0000000 0.0005070
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2 2923.0000000 0.0039230
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3 664.5000000 0.0202000
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4 187.5000000 0.0790100
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5 60.6200000 0.2304390
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6 21.4200000 0.4328720
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7 7.9500000 0.3499640
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8 0.8815000 -0.0078920
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S 8
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1 19500.0000000 -0.0001170
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2 2923.0000000 -0.0009120
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3 664.5000000 -0.0047170
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4 187.5000000 -0.0190860
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5 60.6200000 -0.0596550
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6 21.4200000 -0.1400100
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7 7.9500000 -0.1767820
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8 0.8815000 0.6050430
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S 1
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1 2.2570000 1.0000000
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S 1
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1 0.3041000 1.0000000
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P 3
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1 43.8800000 0.0166650
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2 9.9260000 0.1044720
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3 2.9300000 0.3172600
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P 1
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1 0.9132000 1.0000000
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P 1
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1 0.2672000 1.0000000
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D 1
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1 3.1070000 1.0000000
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D 1
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1 0.8550000 1.0000000
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F 1
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1 1.9170000 1.0000000
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@ -2,14 +2,14 @@
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T F F
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T F F
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# MP2 MP3 MP2-F12
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# MP2 MP3 MP2-F12
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T F F
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T F F
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# CCD CCSD CCSD(T) ringCCD ladderCCD
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# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
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F F F F F
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F F F T T T T
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# CIS RPA RPAx ppRPA ADC
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# CIS RPA RPAx ppRPA ADC
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T T T F F
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F T T T F
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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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F F 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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@ -1,5 +1,4 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 9 9 0 0
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1 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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F 0. 0. 0.
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He 0.0 0.0 0.0
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F 0. 0. 2
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@ -1,4 +1,3 @@
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2
|
1
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F 0.0000000000 0.0000000000 0.0000000000
|
He 0.0000000000 0.0000000000 0.0000000000
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F 0.0000000000 0.0000000000 1.0583544980
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79
input/weight
79
input/weight
@ -1,74 +1,9 @@
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1 10
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1 3
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S 8
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S 3
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1 19500.0000000 0.0005070
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1 38.3600000 0.0238090
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2 2923.0000000 0.0039230
|
2 5.7700000 0.1548910
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3 664.5000000 0.0202000
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3 1.2400000 0.4699870
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4 187.5000000 0.0790100
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5 60.6200000 0.2304390
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6 21.4200000 0.4328720
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7 7.9500000 0.3499640
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8 0.8815000 -0.0078920
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S 8
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1 19500.0000000 -0.0001170
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2 2923.0000000 -0.0009120
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3 664.5000000 -0.0047170
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4 187.5000000 -0.0190860
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5 60.6200000 -0.0596550
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6 21.4200000 -0.1400100
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7 7.9500000 -0.1767820
|
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8 0.8815000 0.6050430
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S 1
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S 1
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1 2.2570000 1.0000000
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1 0.2976000 1.0000000
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S 1
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1 0.3041000 1.0000000
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P 3
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1 43.8800000 0.0166650
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2 9.9260000 0.1044720
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3 2.9300000 0.3172600
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P 1
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P 1
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1 0.9132000 1.0000000
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1 1.2750000 1.0000000
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P 1
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1 0.2672000 1.0000000
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D 1
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1 3.1070000 1.0000000
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D 1
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1 0.8550000 1.0000000
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F 1
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1 1.9170000 1.0000000
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2 10
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S 8
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1 19500.0000000 0.0005070
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2 2923.0000000 0.0039230
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3 664.5000000 0.0202000
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4 187.5000000 0.0790100
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5 60.6200000 0.2304390
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6 21.4200000 0.4328720
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7 7.9500000 0.3499640
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8 0.8815000 -0.0078920
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S 8
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1 19500.0000000 -0.0001170
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2 2923.0000000 -0.0009120
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3 664.5000000 -0.0047170
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4 187.5000000 -0.0190860
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5 60.6200000 -0.0596550
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6 21.4200000 -0.1400100
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7 7.9500000 -0.1767820
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8 0.8815000 0.6050430
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S 1
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1 2.2570000 1.0000000
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S 1
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1 0.3041000 1.0000000
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P 3
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1 43.8800000 0.0166650
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2 9.9260000 0.1044720
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3 2.9300000 0.3172600
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P 1
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1 0.9132000 1.0000000
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P 1
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1 0.2672000 1.0000000
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D 1
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1 3.1070000 1.0000000
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D 1
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1 0.8550000 1.0000000
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F 1
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1 1.9170000 1.0000000
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@ -7,7 +7,7 @@ program QuAcK
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logical :: doRHF,doUHF,doMOM
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logical :: doRHF,doUHF,doMOM
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logical :: doMP2,doMP3,doMP2F12
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logical :: doMP2,doMP3,doMP2F12
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logical :: doCCD,doCCSD,doCCSDT
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logical :: doCCD,doCCSD,doCCSDT
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logical :: do_ring_CCD,do_ladder_CCD
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logical :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
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logical :: doCIS,doRPA,doRPAx
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logical :: doCIS,doRPA,doRPAx
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logical :: doppRPA,doADC
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logical :: doppRPA,doADC
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logical :: doG0F2,doevGF2,doG0F3,doevGF3
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logical :: doG0F2,doevGF2,doG0F3,doevGF3
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@ -114,15 +114,15 @@ program QuAcK
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! Which calculations do you want to do?
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! Which calculations do you want to do?
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call read_methods(doRHF,doUHF,doMOM, &
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call read_methods(doRHF,doUHF,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doMP2,doMP3,doMP2F12, &
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doCCD,doCCSD,doCCSDT, &
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doCCD,doCCSD,doCCSDT, &
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do_ring_CCD,do_ladder_CCD, &
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do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
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doCIS,doRPA,doRPAx, &
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doCIS,doRPA,doRPAx, &
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doppRPA,doADC, &
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doppRPA,doADC, &
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doG0F2,doevGF2,doG0F3,doevGF3, &
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doG0F2,doevGF2,doG0F3,doevGF3, &
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doG0W0,doevGW,doqsGW, &
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doG0W0,doevGW,doqsGW, &
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doG0T0,doevGT,doqsGT, &
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doG0T0,doevGT,doqsGT, &
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doMCMP2)
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doMCMP2)
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! Read options for methods
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! Read options for methods
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@ -392,14 +392,30 @@ program QuAcK
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end if
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end if
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!------------------------------------------------------------------------
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! Perform direct ring CCD calculation
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!------------------------------------------------------------------------
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if(do_drCCD) then
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call cpu_time(start_CCD)
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call drCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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t_CCD = end_CCD - start_CCD
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for direct ring CCD = ',t_CCD,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Perform ring CCD calculation
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! Perform ring CCD calculation
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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if(do_ring_CCD) then
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if(do_rCCD) then
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call cpu_time(start_CCD)
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call cpu_time(start_CCD)
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call ring_CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call rCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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call cpu_time(end_CCD)
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t_CCD = end_CCD - start_CCD
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t_CCD = end_CCD - start_CCD
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@ -412,14 +428,30 @@ program QuAcK
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! Perform ladder CCD calculation
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! Perform ladder CCD calculation
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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if(do_ladder_CCD) then
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if(do_lCCD) then
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call cpu_time(start_CCD)
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call cpu_time(start_CCD)
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call ladder_CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call lCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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call cpu_time(end_CCD)
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t_CCD = end_CCD - start_CCD
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t_CCD = end_CCD - start_CCD
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CCD = ',t_CCD,' seconds'
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ladder CCD = ',t_CCD,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Perform pair CCD calculation
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!------------------------------------------------------------------------
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if(do_pCCD) then
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call cpu_time(start_CCD)
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call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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t_CCD = end_CCD - start_CCD
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pair CCD = ',t_CCD,' seconds'
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write(*,*)
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write(*,*)
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end if
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end if
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187
src/QuAcK/drCCD.f90
Normal file
187
src/QuAcK/drCCD.f90
Normal file
@ -0,0 +1,187 @@
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subroutine drCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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! Direct ring CCD module
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implicit none
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! Input variables
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas,nEl
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: nBas2
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integer :: nO
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integer :: nV
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integer :: nSCF
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double precision :: Conv
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double precision :: EcMP2,EcMP3,EcMP4
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double precision :: ECCD,EcCCD
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double precision,allocatable :: seHF(:)
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double precision,allocatable :: sERI(:,:,:,:)
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double precision,allocatable :: eO(:)
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double precision,allocatable :: eV(:)
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double precision,allocatable :: delta_OOVV(:,:,:,:)
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double precision,allocatable :: OOOO(:,:,:,:)
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double precision,allocatable :: OOVV(:,:,:,:)
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double precision,allocatable :: OVVO(:,:,:,:)
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double precision,allocatable :: VVVV(:,:,:,:)
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double precision,allocatable :: X1(:,:,:,:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: X3(:,:)
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double precision,allocatable :: X4(:,:,:,:)
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double precision,allocatable :: u(:,:,:,:)
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double precision,allocatable :: v(:,:,:,:)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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! Hello world
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write(*,*)
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write(*,*)'**************************************'
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write(*,*)'| direct ring CCD calculation |'
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write(*,*)'**************************************'
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write(*,*)
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! Spatial to spin orbitals
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nBas2 = 2*nBas
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allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
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call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
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call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
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! Antysymmetrize ERIs
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! Define occupied and virtual spaces
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nO = 2*nEl
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nV = nBas2 - nO
|
||||||
|
|
||||||
|
! Form energy denominator
|
||||||
|
|
||||||
|
allocate(eO(nO),eV(nV))
|
||||||
|
allocate(delta_OOVV(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
eO(:) = seHF(1:nO)
|
||||||
|
eV(:) = seHF(nO+1:nBas2)
|
||||||
|
|
||||||
|
call form_delta_OOVV(nO,nV,eO,eV,delta_OOVV)
|
||||||
|
|
||||||
|
deallocate(seHF)
|
||||||
|
|
||||||
|
! Create integral batches
|
||||||
|
|
||||||
|
allocate(OOOO(nO,nO,nO,nO),OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO),VVVV(nV,nV,nV,nV))
|
||||||
|
|
||||||
|
OOOO(:,:,:,:) = sERI( 1:nO , 1:nO , 1:nO , 1:nO )
|
||||||
|
OOVV(:,:,:,:) = sERI( 1:nO , 1:nO ,nO+1:nBas2,nO+1:nBas2)
|
||||||
|
OVVO(:,:,:,:) = sERI( 1:nO ,nO+1:nBas2,nO+1:nBas2, 1:nO )
|
||||||
|
VVVV(:,:,:,:) = sERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
|
||||||
|
|
||||||
|
deallocate(sERI)
|
||||||
|
|
||||||
|
! MP2 guess amplitudes
|
||||||
|
|
||||||
|
allocate(t2(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||||
|
EcMP4 = 0d0
|
||||||
|
|
||||||
|
! Initialization
|
||||||
|
|
||||||
|
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
||||||
|
allocate(X1(nO,nO,nO,nO),X2(nV,nV),X3(nO,nO),X4(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
Conv = 1d0
|
||||||
|
nSCF = 0
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Main SCF loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,*)'| direct ring CCD calculation |'
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
|
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
|
||||||
|
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||||
|
|
||||||
|
! Increment
|
||||||
|
|
||||||
|
nSCF = nSCF + 1
|
||||||
|
|
||||||
|
! Compute residual
|
||||||
|
|
||||||
|
call form_ring_r(nO,nV,OVVO,OOVV,t2,r2)
|
||||||
|
|
||||||
|
r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + r2(:,:,:,:)
|
||||||
|
|
||||||
|
! Check convergence
|
||||||
|
|
||||||
|
Conv = maxval(abs(r2(:,:,:,:)))
|
||||||
|
|
||||||
|
! Update amplitudes
|
||||||
|
|
||||||
|
t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
! Compute correlation energy
|
||||||
|
|
||||||
|
EcCCD = 0.5d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||||
|
|
||||||
|
if(nSCF == 1) EcMP3 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2 + v/delta_OOVV,.true.))
|
||||||
|
|
||||||
|
! Dump results
|
||||||
|
|
||||||
|
ECCD = ERHF + EcCCD
|
||||||
|
|
||||||
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||||
|
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||||
|
|
||||||
|
enddo
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! End of SCF loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
! Did it actually converge?
|
||||||
|
|
||||||
|
if(nSCF == maxSCF) then
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)' Convergence failed '
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
stop
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,*)' direct ring CCD energy '
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,'(1X,A30,1X,F15.10)')' E(drCCD) = ',ECCD
|
||||||
|
write(*,'(1X,A30,1X,F15.10)')' Ec(drCCD) = ',EcCCD
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end subroutine drCCD
|
||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
subroutine lCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||||
|
|
||||||
! Ladder CCD module
|
! Ladder CCD module
|
||||||
|
|
||||||
@ -52,7 +52,7 @@ subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'**************************************'
|
write(*,*)'**************************************'
|
||||||
write(*,*)'| ladder-CCD calculation |'
|
write(*,*)'| ladder CCD calculation |'
|
||||||
write(*,*)'**************************************'
|
write(*,*)'**************************************'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
@ -123,7 +123,7 @@ subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)'| ladder-CCD calculation |'
|
write(*,*)'| ladder CCD calculation |'
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
||||||
@ -184,11 +184,11 @@ subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)' ladder-CCD energy '
|
write(*,*)' ladder CCD energy '
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,'(1X,A30,1X,F15.10)')' E(ladder-CCD) = ',ECCD
|
write(*,'(1X,A30,1X,F15.10)')' E(lCCD) = ',ECCD
|
||||||
write(*,'(1X,A30,1X,F15.10)')' Ec(ladder-CCSD) = ',EcCCD
|
write(*,'(1X,A30,1X,F15.10)')' Ec(lCCD) = ',EcCCD
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end subroutine ladder_CCD
|
end subroutine lCCD
|
||||||
195
src/QuAcK/pCCD.f90
Normal file
195
src/QuAcK/pCCD.f90
Normal file
@ -0,0 +1,195 @@
|
|||||||
|
subroutine pCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||||
|
|
||||||
|
! pair CCD module
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
integer,intent(in) :: maxSCF
|
||||||
|
integer,intent(in) :: max_diis
|
||||||
|
double precision,intent(in) :: thresh
|
||||||
|
|
||||||
|
integer,intent(in) :: nBas,nEl
|
||||||
|
double precision,intent(in) :: ENuc,ERHF
|
||||||
|
double precision,intent(in) :: eHF(nBas)
|
||||||
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: nBas2
|
||||||
|
integer :: nO
|
||||||
|
integer :: nV
|
||||||
|
integer :: nSCF
|
||||||
|
double precision :: Conv
|
||||||
|
double precision :: EcMP2,EcMP3,EcMP4
|
||||||
|
double precision :: ECCD,EcCCD
|
||||||
|
double precision,allocatable :: seHF(:)
|
||||||
|
double precision,allocatable :: sERI(:,:,:,:)
|
||||||
|
double precision,allocatable :: dbERI(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: eO(:)
|
||||||
|
double precision,allocatable :: eV(:)
|
||||||
|
double precision,allocatable :: delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: OOOO(:,:,:,:)
|
||||||
|
double precision,allocatable :: OOVV(:,:,:,:)
|
||||||
|
double precision,allocatable :: OVOV(:,:,:,:)
|
||||||
|
double precision,allocatable :: VVVV(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: X1(:,:,:,:)
|
||||||
|
double precision,allocatable :: X2(:,:)
|
||||||
|
double precision,allocatable :: X3(:,:)
|
||||||
|
double precision,allocatable :: X4(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: u(:,:,:,:)
|
||||||
|
double precision,allocatable :: v(:,:,:,:)
|
||||||
|
|
||||||
|
double precision,allocatable :: r2(:,:,:,:)
|
||||||
|
double precision,allocatable :: t2(:,:,:,:)
|
||||||
|
|
||||||
|
! Hello world
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'**************************************'
|
||||||
|
write(*,*)'| CCD calculation |'
|
||||||
|
write(*,*)'**************************************'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! Spatial to spin orbitals
|
||||||
|
|
||||||
|
nBas2 = 2*nBas
|
||||||
|
|
||||||
|
allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
|
||||||
|
|
||||||
|
call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
|
||||||
|
call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
|
||||||
|
|
||||||
|
! Antysymmetrize ERIs
|
||||||
|
|
||||||
|
allocate(dbERI(nBas2,nBas2,nBas2,nBas2))
|
||||||
|
|
||||||
|
call antisymmetrize_ERI(2,nBas2,sERI,dbERI)
|
||||||
|
|
||||||
|
deallocate(sERI)
|
||||||
|
|
||||||
|
! Define occupied and virtual spaces
|
||||||
|
|
||||||
|
nO = 2*nEl
|
||||||
|
nV = nBas2 - nO
|
||||||
|
|
||||||
|
! Form energy denominator
|
||||||
|
|
||||||
|
allocate(eO(nO),eV(nV))
|
||||||
|
allocate(delta_OOVV(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
eO(:) = seHF(1:nO)
|
||||||
|
eV(:) = seHF(nO+1:nBas2)
|
||||||
|
|
||||||
|
call form_delta_OOVV(nO,nV,eO,eV,delta_OOVV)
|
||||||
|
|
||||||
|
deallocate(seHF)
|
||||||
|
|
||||||
|
! Create integral batches
|
||||||
|
|
||||||
|
allocate(OOOO(nO,nO,nO,nO),OOVV(nO,nO,nV,nV),OVOV(nO,nV,nO,nV),VVVV(nV,nV,nV,nV))
|
||||||
|
|
||||||
|
OOOO(:,:,:,:) = dbERI( 1:nO , 1:nO , 1:nO , 1:nO )
|
||||||
|
OOVV(:,:,:,:) = dbERI( 1:nO , 1:nO ,nO+1:nBas2,nO+1:nBas2)
|
||||||
|
OVOV(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas2, 1:nO ,nO+1:nBas2)
|
||||||
|
VVVV(:,:,:,:) = dbERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
|
||||||
|
|
||||||
|
deallocate(dbERI)
|
||||||
|
|
||||||
|
! MP2 guess amplitudes
|
||||||
|
|
||||||
|
allocate(t2(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||||
|
EcMP4 = 0d0
|
||||||
|
|
||||||
|
! Initialization
|
||||||
|
|
||||||
|
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
||||||
|
allocate(X1(nO,nO,nO,nO),X2(nV,nV),X3(nO,nO),X4(nO,nO,nV,nV))
|
||||||
|
|
||||||
|
Conv = 1d0
|
||||||
|
nSCF = 0
|
||||||
|
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! Main SCF loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,*)'| pair CCD calculation |'
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
|
'|','#','|','E(pCCD)','|','Ec(pCCD)','|','Conv','|'
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
|
||||||
|
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||||
|
|
||||||
|
! Increment
|
||||||
|
|
||||||
|
nSCF = nSCF + 1
|
||||||
|
|
||||||
|
! Form linear array
|
||||||
|
|
||||||
|
call form_u(nO,nV,OOOO,VVVV,OVOV,t2,u)
|
||||||
|
|
||||||
|
! Form interemediate arrays
|
||||||
|
|
||||||
|
call form_X(nO,nV,OOVV,t2,X1,X2,X3,X4)
|
||||||
|
|
||||||
|
! Form quadratic array
|
||||||
|
|
||||||
|
call form_v(nO,nV,X1,X2,X3,X4,t2,v)
|
||||||
|
|
||||||
|
! Compute residual
|
||||||
|
|
||||||
|
r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + u(:,:,:,:) + v(:,:,:,:)
|
||||||
|
|
||||||
|
! Check convergence
|
||||||
|
|
||||||
|
Conv = maxval(abs(r2(:,:,:,:)))
|
||||||
|
|
||||||
|
! Update amplitudes
|
||||||
|
|
||||||
|
t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
|
||||||
|
|
||||||
|
! Compute correlation energy
|
||||||
|
|
||||||
|
EcCCD = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||||
|
|
||||||
|
if(nSCF == 1) EcMP3 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2 + v/delta_OOVV,.true.))
|
||||||
|
|
||||||
|
! Dump results
|
||||||
|
|
||||||
|
ECCD = ERHF + EcCCD
|
||||||
|
|
||||||
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||||
|
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||||
|
|
||||||
|
enddo
|
||||||
|
write(*,*)'----------------------------------------------------'
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
! End of SCF loop
|
||||||
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
! Did it actually converge?
|
||||||
|
|
||||||
|
if(nSCF == maxSCF) then
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)' Convergence failed '
|
||||||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
stop
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
end subroutine pCCD
|
||||||
@ -104,10 +104,10 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
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|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
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||||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy (singlet) =',Ec_ppRPA(1)
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (singlet) =',Ec_ppRPA(1)
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||||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy (triplet) =',3d0*Ec_ppRPA(2)
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (triplet) =',3d0*Ec_ppRPA(2)
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||||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
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||||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
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||||||
write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
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||||||
write(*,*)
|
write(*,*)
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||||||
|
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||||||
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|||||||
@ -1,4 +1,4 @@
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|||||||
subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
subroutine rCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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||||||
|
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||||||
! Ring CCD module
|
! Ring CCD module
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||||||
|
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||||||
@ -52,7 +52,7 @@ subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'**************************************'
|
write(*,*)'**************************************'
|
||||||
write(*,*)'| ring-CCD calculation |'
|
write(*,*)'| ring CCD calculation |'
|
||||||
write(*,*)'**************************************'
|
write(*,*)'**************************************'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
@ -123,7 +123,7 @@ subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)'| ring-CCD calculation |'
|
write(*,*)'| ring CCD calculation |'
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
||||||
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
||||||
@ -184,11 +184,11 @@ subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)' ring-CCD energy '
|
write(*,*)' ring CCD energy '
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,'(1X,A30,1X,F15.10)')' E(ring-CCD) = ',ECCD
|
write(*,'(1X,A30,1X,F15.10)')' E(rCCD) = ',ECCD
|
||||||
write(*,'(1X,A30,1X,F15.10)')' Ec(ring-CCD) = ',EcCCD
|
write(*,'(1X,A30,1X,F15.10)')' Ec(rCCD) = ',EcCCD
|
||||||
write(*,*)'----------------------------------------------------'
|
write(*,*)'----------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
end subroutine ring_CCD
|
end subroutine rCCD
|
||||||
@ -1,12 +1,12 @@
|
|||||||
subroutine read_methods(doRHF,doUHF,doMOM, &
|
subroutine read_methods(doRHF,doUHF,doMOM, &
|
||||||
doMP2,doMP3,doMP2F12, &
|
doMP2,doMP3,doMP2F12, &
|
||||||
doCCD,doCCSD,doCCSDT, &
|
doCCD,doCCSD,doCCSDT, &
|
||||||
do_ring_CCD,do_ladder_CCD, &
|
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
|
||||||
doCIS,doRPA,doRPAx, &
|
doCIS,doRPA,doRPAx, &
|
||||||
doppRPA,doADC, &
|
doppRPA,doADC, &
|
||||||
doG0F2,doevGF2,doG0F3,doevGF3, &
|
doG0F2,doevGF2,doG0F3,doevGF3, &
|
||||||
doG0W0,doevGW,doqsGW, &
|
doG0W0,doevGW,doqsGW, &
|
||||||
doG0T0,doevGT,doqsGT, &
|
doG0T0,doevGT,doqsGT, &
|
||||||
doMCMP2)
|
doMCMP2)
|
||||||
|
|
||||||
! Read desired methods
|
! Read desired methods
|
||||||
@ -18,7 +18,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
logical,intent(out) :: doRHF,doUHF,doMOM
|
logical,intent(out) :: doRHF,doUHF,doMOM
|
||||||
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
||||||
logical,intent(out) :: doCCD,doCCSD,doCCSDT
|
logical,intent(out) :: doCCD,doCCSD,doCCSDT
|
||||||
logical,intent(out) :: do_ring_CCD,do_ladder_CCD
|
logical,intent(out) :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
|
||||||
logical,intent(out) :: doCIS,doRPA,doRPAx,doppRPA,doADC
|
logical,intent(out) :: doCIS,doRPA,doRPAx,doppRPA,doADC
|
||||||
logical,intent(out) :: doG0F2,doevGF2,doG0F3,doevGF3
|
logical,intent(out) :: doG0F2,doevGF2,doG0F3,doevGF3
|
||||||
logical,intent(out) :: doG0W0,doevGW,doqsGW
|
logical,intent(out) :: doG0W0,doevGW,doqsGW
|
||||||
@ -27,7 +27,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
character(len=1) :: answer1,answer2,answer3,answer4,answer5
|
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7
|
||||||
|
|
||||||
! Open file with method specification
|
! Open file with method specification
|
||||||
|
|
||||||
@ -47,8 +47,10 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
doCCSD = .false.
|
doCCSD = .false.
|
||||||
doCCSDT = .false.
|
doCCSDT = .false.
|
||||||
|
|
||||||
do_ring_CCD = .false.
|
do_drCCD = .false.
|
||||||
do_ladder_CCD = .false.
|
do_rCCD = .false.
|
||||||
|
do_lCCD = .false.
|
||||||
|
do_pCCD = .false.
|
||||||
|
|
||||||
doCIS = .false.
|
doCIS = .false.
|
||||||
doRPA = .false.
|
doRPA = .false.
|
||||||
@ -90,12 +92,14 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
! Read CC methods
|
! Read CC methods
|
||||||
|
|
||||||
read(1,*)
|
read(1,*)
|
||||||
read(1,*) answer1,answer2,answer3,answer4,answer5
|
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6,answer7
|
||||||
if(answer1 == 'T') doCCD = .true.
|
if(answer1 == 'T') doCCD = .true.
|
||||||
if(answer2 == 'T') doCCSD = .true.
|
if(answer2 == 'T') doCCSD = .true.
|
||||||
if(answer3 == 'T') doCCSDT = .true.
|
if(answer3 == 'T') doCCSDT = .true.
|
||||||
if(answer4 == 'T') do_ring_CCD = .true.
|
if(answer4 == 'T') do_drCCD = .true.
|
||||||
if(answer5 == 'T') do_ladder_CCD = .true.
|
if(answer5 == 'T') do_rCCD = .true.
|
||||||
|
if(answer6 == 'T') do_lCCD = .true.
|
||||||
|
if(answer7 == 'T') do_pCCD = .true.
|
||||||
|
|
||||||
! Read excited state methods
|
! Read excited state methods
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user