mirror of
https://github.com/pfloos/quack
synced 2024-08-26 14:11:47 +02:00
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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S 8
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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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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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4 187.5000000 -0.0190860
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||||
7 7.9500000 -0.1767820
|
||||
8 0.8815000 0.6050430
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1 3
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S 3
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1 38.3600000 0.0238090
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||||
2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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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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||||
1 0.2976000 1.0000000
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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
|
||||
1 0.8550000 1.0000000
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||||
F 1
|
||||
1 1.9170000 1.0000000
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||||
2 10
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||||
S 8
|
||||
1 19500.0000000 0.0005070
|
||||
2 2923.0000000 0.0039230
|
||||
3 664.5000000 0.0202000
|
||||
4 187.5000000 0.0790100
|
||||
5 60.6200000 0.2304390
|
||||
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
|
||||
2 2923.0000000 -0.0009120
|
||||
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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1 1.2750000 1.0000000
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|
@ -2,14 +2,14 @@
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T F F
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# MP2 MP3 MP2-F12
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T F F
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# CCD CCSD CCSD(T) ringCCD ladderCCD
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F F F F F
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# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
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F F F T T T T
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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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F F F F
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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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F F F
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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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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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F 0. 0. 0.
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F 0. 0. 2
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He 0.0 0.0 0.0
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|
@ -1,4 +1,3 @@
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2
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1
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F 0.0000000000 0.0000000000 0.0000000000
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F 0.0000000000 0.0000000000 1.0583544980
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He 0.0000000000 0.0000000000 0.0000000000
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|
79
input/weight
79
input/weight
@ -1,74 +1,9 @@
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1 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
|
||||
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
|
||||
2 2923.0000000 -0.0009120
|
||||
3 664.5000000 -0.0047170
|
||||
4 187.5000000 -0.0190860
|
||||
5 60.6200000 -0.0596550
|
||||
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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1 3
|
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S 3
|
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1 38.3600000 0.0238090
|
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
|
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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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1 0.2976000 1.0000000
|
||||
P 1
|
||||
1 0.9132000 1.0000000
|
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P 1
|
||||
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
|
||||
1 1.9170000 1.0000000
|
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2 10
|
||||
S 8
|
||||
1 19500.0000000 0.0005070
|
||||
2 2923.0000000 0.0039230
|
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3 664.5000000 0.0202000
|
||||
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
|
||||
1 19500.0000000 -0.0001170
|
||||
2 2923.0000000 -0.0009120
|
||||
3 664.5000000 -0.0047170
|
||||
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
|
||||
S 1
|
||||
1 2.2570000 1.0000000
|
||||
S 1
|
||||
1 0.3041000 1.0000000
|
||||
P 3
|
||||
1 43.8800000 0.0166650
|
||||
2 9.9260000 0.1044720
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3 2.9300000 0.3172600
|
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P 1
|
||||
1 0.9132000 1.0000000
|
||||
P 1
|
||||
1 0.2672000 1.0000000
|
||||
D 1
|
||||
1 3.1070000 1.0000000
|
||||
D 1
|
||||
1 0.8550000 1.0000000
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F 1
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1 1.9170000 1.0000000
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1 1.2750000 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 :: doMP2,doMP3,doMP2F12
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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 :: doppRPA,doADC
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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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call read_methods(doRHF,doUHF,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doCCD,doCCSD,doCCSDT, &
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do_ring_CCD,do_ladder_CCD, &
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doCIS,doRPA,doRPAx, &
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doppRPA,doADC, &
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doG0F2,doevGF2,doG0F3,doevGF3, &
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doG0W0,doevGW,doqsGW, &
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doG0T0,doevGT,doqsGT, &
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call read_methods(doRHF,doUHF,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doCCD,doCCSD,doCCSDT, &
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do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
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doCIS,doRPA,doRPAx, &
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doppRPA,doADC, &
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doG0F2,doevGF2,doG0F3,doevGF3, &
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doG0W0,doevGW,doqsGW, &
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doG0T0,doevGT,doqsGT, &
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doMCMP2)
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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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!------------------------------------------------------------------------
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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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! Perform ring CCD calculation
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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 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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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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!------------------------------------------------------------------------
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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 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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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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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
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! Form energy denominator
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allocate(eO(nO),eV(nV))
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allocate(delta_OOVV(nO,nO,nV,nV))
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eO(:) = seHF(1:nO)
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eV(:) = seHF(nO+1:nBas2)
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call form_delta_OOVV(nO,nV,eO,eV,delta_OOVV)
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deallocate(seHF)
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! Create integral batches
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allocate(OOOO(nO,nO,nO,nO),OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO),VVVV(nV,nV,nV,nV))
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OOOO(:,:,:,:) = sERI( 1:nO , 1:nO , 1:nO , 1:nO )
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OOVV(:,:,:,:) = sERI( 1:nO , 1:nO ,nO+1:nBas2,nO+1:nBas2)
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OVVO(:,:,:,:) = sERI( 1:nO ,nO+1:nBas2,nO+1:nBas2, 1:nO )
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VVVV(:,:,:,:) = sERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
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deallocate(sERI)
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! MP2 guess amplitudes
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allocate(t2(nO,nO,nV,nV))
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t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
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EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
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EcMP4 = 0d0
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! Initialization
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allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
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allocate(X1(nO,nO,nO,nO),X2(nV,nV),X3(nO,nO),X4(nO,nO,nV,nV))
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Conv = 1d0
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nSCF = 0
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!------------------------------------------------------------------------
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! Main SCF loop
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!------------------------------------------------------------------------
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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(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
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write(*,*)'----------------------------------------------------'
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do while(Conv > thresh .and. nSCF < maxSCF)
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! Increment
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nSCF = nSCF + 1
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! Compute residual
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call form_ring_r(nO,nV,OVVO,OOVV,t2,r2)
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r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + r2(:,:,:,:)
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! Check convergence
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Conv = maxval(abs(r2(:,:,:,:)))
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! Update amplitudes
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t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
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! Compute correlation energy
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|
||||
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
|
||||
|
||||
@ -52,7 +52,7 @@ subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'**************************************'
|
||||
write(*,*)'| ladder-CCD calculation |'
|
||||
write(*,*)'| ladder CCD calculation |'
|
||||
write(*,*)'**************************************'
|
||||
write(*,*)
|
||||
|
||||
@ -123,7 +123,7 @@ subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||
!------------------------------------------------------------------------
|
||||
write(*,*)
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,*)'| ladder-CCD calculation |'
|
||||
write(*,*)'| ladder 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','|'
|
||||
@ -184,11 +184,11 @@ subroutine ladder_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,*)' ladder-CCD energy '
|
||||
write(*,*)' ladder CCD energy '
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,'(1X,A30,1X,F15.10)')' E(ladder-CCD) = ',ECCD
|
||||
write(*,'(1X,A30,1X,F15.10)')' Ec(ladder-CCSD) = ',EcCCD
|
||||
write(*,'(1X,A30,1X,F15.10)')' E(lCCD) = ',ECCD
|
||||
write(*,'(1X,A30,1X,F15.10)')' Ec(lCCD) = ',EcCCD
|
||||
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
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy (singlet) =',Ec_ppRPA(1)
|
||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy (triplet) =',3d0*Ec_ppRPA(2)
|
||||
write(*,'(2X,A40,F15.6)') 'Tr@ppRPA correlation energy =',Ec_ppRPA(1) + 3d0*Ec_ppRPA(2)
|
||||
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 correlation energy (singlet) =',Ec_ppRPA(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy (triplet) =',3d0*Ec_ppRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ppRPA correlation energy =',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)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
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)
|
||||
|
||||
! Ring CCD module
|
||||
|
||||
@ -52,7 +52,7 @@ subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'**************************************'
|
||||
write(*,*)'| ring-CCD calculation |'
|
||||
write(*,*)'| ring CCD calculation |'
|
||||
write(*,*)'**************************************'
|
||||
write(*,*)
|
||||
|
||||
@ -123,7 +123,7 @@ subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||
!------------------------------------------------------------------------
|
||||
write(*,*)
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,*)'| ring-CCD calculation |'
|
||||
write(*,*)'| 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','|'
|
||||
@ -184,11 +184,11 @@ subroutine ring_CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,*)' ring-CCD energy '
|
||||
write(*,*)' ring CCD energy '
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,'(1X,A30,1X,F15.10)')' E(ring-CCD) = ',ECCD
|
||||
write(*,'(1X,A30,1X,F15.10)')' Ec(ring-CCD) = ',EcCCD
|
||||
write(*,'(1X,A30,1X,F15.10)')' E(rCCD) = ',ECCD
|
||||
write(*,'(1X,A30,1X,F15.10)')' Ec(rCCD) = ',EcCCD
|
||||
write(*,*)'----------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine ring_CCD
|
||||
end subroutine rCCD
|
@ -1,12 +1,12 @@
|
||||
subroutine read_methods(doRHF,doUHF,doMOM, &
|
||||
doMP2,doMP3,doMP2F12, &
|
||||
doCCD,doCCSD,doCCSDT, &
|
||||
do_ring_CCD,do_ladder_CCD, &
|
||||
doCIS,doRPA,doRPAx, &
|
||||
doppRPA,doADC, &
|
||||
doG0F2,doevGF2,doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW, &
|
||||
doG0T0,doevGT,doqsGT, &
|
||||
subroutine read_methods(doRHF,doUHF,doMOM, &
|
||||
doMP2,doMP3,doMP2F12, &
|
||||
doCCD,doCCSD,doCCSDT, &
|
||||
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
|
||||
doCIS,doRPA,doRPAx, &
|
||||
doppRPA,doADC, &
|
||||
doG0F2,doevGF2,doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW, &
|
||||
doG0T0,doevGT,doqsGT, &
|
||||
doMCMP2)
|
||||
|
||||
! Read desired methods
|
||||
@ -18,7 +18,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
||||
logical,intent(out) :: doRHF,doUHF,doMOM
|
||||
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
||||
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) :: doG0F2,doevGF2,doG0F3,doevGF3
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW
|
||||
@ -27,7 +27,7 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
||||
|
||||
! 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
|
||||
|
||||
@ -47,8 +47,10 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
||||
doCCSD = .false.
|
||||
doCCSDT = .false.
|
||||
|
||||
do_ring_CCD = .false.
|
||||
do_ladder_CCD = .false.
|
||||
do_drCCD = .false.
|
||||
do_rCCD = .false.
|
||||
do_lCCD = .false.
|
||||
do_pCCD = .false.
|
||||
|
||||
doCIS = .false.
|
||||
doRPA = .false.
|
||||
@ -90,12 +92,14 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
||||
! Read CC methods
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5
|
||||
if(answer1 == 'T') doCCD = .true.
|
||||
if(answer2 == 'T') doCCSD = .true.
|
||||
if(answer3 == 'T') doCCSDT = .true.
|
||||
if(answer4 == 'T') do_ring_CCD = .true.
|
||||
if(answer5 == 'T') do_ladder_CCD = .true.
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6,answer7
|
||||
if(answer1 == 'T') doCCD = .true.
|
||||
if(answer2 == 'T') doCCSD = .true.
|
||||
if(answer3 == 'T') doCCSDT = .true.
|
||||
if(answer4 == 'T') do_drCCD = .true.
|
||||
if(answer5 == 'T') do_rCCD = .true.
|
||||
if(answer6 == 'T') do_lCCD = .true.
|
||||
if(answer7 == 'T') do_pCCD = .true.
|
||||
|
||||
! Read excited state methods
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user