mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:53 +01:00
DIIS in CCD
This commit is contained in:
parent
a13ab94a52
commit
6a0bf1f8ce
44
input/basis
44
input/basis
@ -1,30 +1,30 @@
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1 6
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1 6
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S 8
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S 8
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1 17880.0000000 0.0007380
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1 2940.0000000 0.0006800
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2 2683.0000000 0.0056770
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2 441.2000000 0.0052360
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3 611.5000000 0.0288830
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3 100.5000000 0.0266060
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4 173.5000000 0.1085400
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4 28.4300000 0.0999930
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5 56.6400000 0.2909070
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5 9.1690000 0.2697020
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6 20.4200000 0.4483240
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6 3.1960000 0.4514690
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7 7.8100000 0.2580260
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7 1.1590000 0.2950740
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8 1.6530000 0.0150630
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8 0.1811000 0.0125870
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S 8
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S 8
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1 17880.0000000 -0.0001720
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1 2940.0000000 -0.0001230
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2 2683.0000000 -0.0013570
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2 441.2000000 -0.0009660
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3 611.5000000 -0.0067370
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3 100.5000000 -0.0048310
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4 173.5000000 -0.0276630
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4 28.4300000 -0.0193140
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5 56.6400000 -0.0762080
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5 9.1690000 -0.0532800
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6 20.4200000 -0.1752270
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6 3.1960000 -0.1207230
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7 7.8100000 -0.1070380
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7 1.1590000 -0.1334350
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8 1.6530000 0.5670500
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8 0.1811000 0.5307670
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S 1
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S 1
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1 0.4869000 1.0000000
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1 0.0589000 1.0000000
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P 3
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P 3
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1 28.3900000 0.0460870
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1 3.6190000 0.0291110
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2 6.2700000 0.2401810
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2 0.7110000 0.1693650
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3 1.6950000 0.5087440
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3 0.1951000 0.5134580
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P 1
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P 1
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1 0.4317000 1.0000000
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1 0.0601800 1.0000000
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D 1
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D 1
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1 2.2020000 1.0000000
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1 0.2380000 1.0000000
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@ -3,7 +3,7 @@
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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) drCCD rCCD lCCD pCCD
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# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
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F F F F F F T
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F F F T F T T
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# CIS RPA RPAx ppRPA ADC
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# CIS RPA RPAx ppRPA ADC
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F F F F F
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F F F F F
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 5 5 0 0
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1 2 2 0 0
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# Znuc x y z
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# Znuc x y z
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Ne 0.0 0.0 0.0
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Be 0.0 0.0 0.0
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@ -1,3 +1,3 @@
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1
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1
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Ne 0.0000000000 0.0000000000 0.0000000000
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Be 0.0000000000 0.0000000000 0.0000000000
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@ -3,7 +3,7 @@
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 F 1
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64 0.0000001 T 5
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# CIS/TDHF/BSE: singlet triplet
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# CIS/TDHF/BSE: singlet triplet
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T T
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T T
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# GF: maxSCF thresh DIIS n_diis lin renorm
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# GF: maxSCF thresh DIIS n_diis lin renorm
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44
input/weight
44
input/weight
@ -1,30 +1,30 @@
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1 6
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1 6
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S 8
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S 8
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1 17880.0000000 0.0007380
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1 2940.0000000 0.0006800
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2 2683.0000000 0.0056770
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2 441.2000000 0.0052360
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3 611.5000000 0.0288830
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3 100.5000000 0.0266060
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4 173.5000000 0.1085400
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4 28.4300000 0.0999930
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5 56.6400000 0.2909070
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5 9.1690000 0.2697020
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6 20.4200000 0.4483240
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6 3.1960000 0.4514690
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7 7.8100000 0.2580260
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7 1.1590000 0.2950740
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8 1.6530000 0.0150630
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8 0.1811000 0.0125870
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S 8
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S 8
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1 17880.0000000 -0.0001720
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1 2940.0000000 -0.0001230
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2 2683.0000000 -0.0013570
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2 441.2000000 -0.0009660
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3 611.5000000 -0.0067370
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3 100.5000000 -0.0048310
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4 173.5000000 -0.0276630
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4 28.4300000 -0.0193140
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5 56.6400000 -0.0762080
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5 9.1690000 -0.0532800
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6 20.4200000 -0.1752270
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6 3.1960000 -0.1207230
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7 7.8100000 -0.1070380
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7 1.1590000 -0.1334350
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8 1.6530000 0.5670500
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8 0.1811000 0.5307670
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S 1
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S 1
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1 0.4869000 1.0000000
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1 0.0589000 1.0000000
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P 3
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P 3
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1 28.3900000 0.0460870
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1 3.6190000 0.0291110
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2 6.2700000 0.2401810
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2 0.7110000 0.1693650
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3 1.6950000 0.5087440
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3 0.1951000 0.5134580
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P 1
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P 1
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1 0.4317000 1.0000000
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1 0.0601800 1.0000000
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D 1
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D 1
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1 2.2020000 1.0000000
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1 0.2380000 1.0000000
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@ -48,6 +48,11 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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integer :: n_diis
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double precision :: rcond
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: t_diis(:,:)
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! Hello world
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! Hello world
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write(*,*)
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write(*,*)
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@ -110,6 +115,10 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
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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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EcMP4 = 0d0
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! Memory allocation for DIIS
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allocate(error_diis(nO*nO*nV*nV,max_diis),t_diis(nO*nO*nV*nV,max_diis))
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! Initialization
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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(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
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@ -118,6 +127,10 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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Conv = 1d0
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Conv = 1d0
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nSCF = 0
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nSCF = 0
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n_diis = 0
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t_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Main SCF loop
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! Main SCF loop
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -169,6 +182,15 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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ECCD = ERHF + EcCCD
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ECCD = ERHF + EcCCD
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nO*nO*nV*nV,nO*nO*nV*nV,n_diis,error_diis,t_diis,-r2/delta_OOVV,t2)
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! Reset DIIS if required
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if(abs(rcond) < 1d-15) n_diis = 0
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
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'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
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@ -63,6 +63,14 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
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double precision,allocatable :: t2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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double precision,allocatable :: tau(:,:,:,:)
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double precision,allocatable :: tau(:,:,:,:)
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integer :: n_diis
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double precision :: rcond1
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double precision :: rcond2
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double precision,allocatable :: err1_diis(:,:)
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double precision,allocatable :: err2_diis(:,:)
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double precision,allocatable :: t1_diis(:,:)
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double precision,allocatable :: t2_diis(:,:)
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! Hello world
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! Hello world
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write(*,*)
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write(*,*)
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@ -145,9 +153,20 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
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aoooo(nO,nO,nO,nO),bvvvv(nV,nV,nV,nV),hovvo(nO,nV,nV,nO), &
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aoooo(nO,nO,nO,nO),bvvvv(nV,nV,nV,nV),hovvo(nO,nV,nV,nO), &
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r1(nO,nV),r2(nO,nO,nV,nV))
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r1(nO,nV),r2(nO,nO,nV,nV))
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! Memory allocation for DIIS
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allocate(err1_diis(nO*nV ,max_diis),t1_diis(nO*nV ,max_diis), &
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err2_diis(nO*nO*nV*nV,max_diis),t2_diis(nO*nO*nV*nV,max_diis))
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Conv = 1d0
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Conv = 1d0
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nSCF = 0
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nSCF = 0
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n_diis = 0
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t1_diis(:,:) = 0d0
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t2_diis(:,:) = 0d0
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err1_diis(:,:) = 0d0
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err2_diis(:,:) = 0d0
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Main SCF loop
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! Main SCF loop
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -200,6 +219,16 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
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ECCSD = ERHF + EcCCSD
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ECCSD = ERHF + EcCCSD
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond1,nO*nV ,nO*nV ,n_diis,err1_diis,t1_diis,-r1/delta_OV ,t1)
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call DIIS_extrapolation(rcond2,nO*nO*nV*nV,nO*nO*nV*nV,n_diis,err2_diis,t2_diis,-r2/delta_OOVV,t2)
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! Reset DIIS if required
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if(min(abs(rcond1),abs(rcond2)) < 1d-15) n_diis = 0
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',ECCSD+ENuc,'|',EcCCSD,'|',Conv,'|'
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'|',nSCF,'|',ECCSD+ENuc,'|',EcCCSD,'|',Conv,'|'
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@ -47,6 +47,12 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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integer :: n_diis
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double precision :: rcond
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: t_diis(:,:)
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! Hello world
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! Hello world
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write(*,*)
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write(*,*)
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@ -103,6 +109,10 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
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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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EcMP4 = 0d0
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! Memory allocation for DIIS
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allocate(error_diis(nO*nO*nV*nV,max_diis),t_diis(nO*nO*nV*nV,max_diis))
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! Initialization
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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(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
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@ -111,6 +121,10 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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Conv = 1d0
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Conv = 1d0
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nSCF = 0
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nSCF = 0
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n_diis = 0
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t_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Main SCF loop
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! Main SCF loop
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -152,6 +166,15 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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ECCD = ERHF + EcCCD
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ECCD = ERHF + EcCCD
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nO*nO*nV*nV,nO*nO*nV*nV,n_diis,error_diis,t_diis,-r2/delta_OOVV,t2)
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! Reset DIIS if required
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if(abs(rcond) < 1d-15) n_diis = 0
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
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'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
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@ -48,6 +48,11 @@ subroutine lCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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integer :: n_diis
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double precision :: rcond
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: t_diis(:,:)
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! Hello world
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! Hello world
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write(*,*)
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write(*,*)
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@ -110,6 +115,10 @@ subroutine lCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
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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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EcMP4 = 0d0
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! Memory allocation for DIIS
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allocate(error_diis(nO*nO*nV*nV,max_diis),t_diis(nO*nO*nV*nV,max_diis))
|
||||||
|
|
||||||
! Initialization
|
! Initialization
|
||||||
|
|
||||||
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
||||||
@ -118,6 +127,10 @@ subroutine lCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
Conv = 1d0
|
Conv = 1d0
|
||||||
nSCF = 0
|
nSCF = 0
|
||||||
|
|
||||||
|
n_diis = 0
|
||||||
|
t_diis(:,:) = 0d0
|
||||||
|
error_diis(:,:) = 0d0
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Main SCF loop
|
! Main SCF loop
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
@ -159,6 +172,15 @@ subroutine lCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
ECCD = ERHF + EcCCD
|
ECCD = ERHF + EcCCD
|
||||||
|
|
||||||
|
! DIIS extrapolation
|
||||||
|
|
||||||
|
n_diis = min(n_diis+1,max_diis)
|
||||||
|
call DIIS_extrapolation(rcond,nO*nO*nV*nV,nO*nO*nV*nV,n_diis,error_diis,t_diis,-r2/delta_OOVV,t2)
|
||||||
|
|
||||||
|
! Reset DIIS if required
|
||||||
|
|
||||||
|
if(abs(rcond) < 1d-15) n_diis = 0
|
||||||
|
|
||||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
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,'|'
|
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||||
|
|
||||||
|
|||||||
@ -36,7 +36,10 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
|||||||
double precision,allocatable :: r(:,:)
|
double precision,allocatable :: r(:,:)
|
||||||
double precision,allocatable :: t(:,:)
|
double precision,allocatable :: t(:,:)
|
||||||
|
|
||||||
double precision,external :: trace_matrix
|
integer :: n_diis
|
||||||
|
double precision :: rcond
|
||||||
|
double precision,allocatable :: error_diis(:,:)
|
||||||
|
double precision,allocatable :: t_diis(:,:)
|
||||||
|
|
||||||
! Hello world
|
! Hello world
|
||||||
|
|
||||||
@ -86,6 +89,10 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
t(:,:) = - OOVV(:,:)/delta_OOVV(:,:)
|
t(:,:) = - OOVV(:,:)/delta_OOVV(:,:)
|
||||||
|
|
||||||
|
! Memory allocation for DIIS
|
||||||
|
|
||||||
|
allocate(error_diis(nO*nV,max_diis),t_diis(nO*nV,max_diis))
|
||||||
|
|
||||||
! Initialization
|
! Initialization
|
||||||
|
|
||||||
allocate(r(nO,nV),y(nO,nO))
|
allocate(r(nO,nV),y(nO,nO))
|
||||||
@ -93,6 +100,10 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
|||||||
Conv = 1d0
|
Conv = 1d0
|
||||||
nSCF = 0
|
nSCF = 0
|
||||||
|
|
||||||
|
n_diis = 0
|
||||||
|
t_diis(:,:) = 0d0
|
||||||
|
error_diis(:,:) = 0d0
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Main SCF loop
|
! Main SCF loop
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
@ -140,7 +151,6 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
|||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
|
||||||
! Check convergence
|
! Check convergence
|
||||||
|
|
||||||
Conv = maxval(abs(r(:,:)))
|
Conv = maxval(abs(r(:,:)))
|
||||||
@ -162,6 +172,15 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
ECCD = ERHF + EcCCD
|
ECCD = ERHF + EcCCD
|
||||||
|
|
||||||
|
! DIIS extrapolation
|
||||||
|
|
||||||
|
n_diis = min(n_diis+1,max_diis)
|
||||||
|
call DIIS_extrapolation(rcond,nO*nV,nO*nV,n_diis,error_diis,t_diis,-r/delta_OOVV,t)
|
||||||
|
|
||||||
|
! Reset DIIS if required
|
||||||
|
|
||||||
|
if(abs(rcond) < 1d-15) n_diis = 0
|
||||||
|
|
||||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
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,'|'
|
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||||
|
|
||||||
|
|||||||
@ -48,6 +48,11 @@ subroutine rCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
double precision,allocatable :: r2(:,:,:,:)
|
double precision,allocatable :: r2(:,:,:,:)
|
||||||
double precision,allocatable :: t2(:,:,:,:)
|
double precision,allocatable :: t2(:,:,:,:)
|
||||||
|
|
||||||
|
integer :: n_diis
|
||||||
|
double precision :: rcond
|
||||||
|
double precision,allocatable :: error_diis(:,:)
|
||||||
|
double precision,allocatable :: t_diis(:,:)
|
||||||
|
|
||||||
! Hello world
|
! Hello world
|
||||||
|
|
||||||
write(*,*)
|
write(*,*)
|
||||||
@ -110,6 +115,11 @@ subroutine rCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||||
EcMP4 = 0d0
|
EcMP4 = 0d0
|
||||||
|
|
||||||
|
|
||||||
|
! Memory allocation for DIIS
|
||||||
|
|
||||||
|
allocate(error_diis(nO*nO*nV*nV,max_diis),t_diis(nO*nO*nV*nV,max_diis))
|
||||||
|
|
||||||
! Initialization
|
! Initialization
|
||||||
|
|
||||||
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
||||||
@ -118,6 +128,10 @@ subroutine rCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
Conv = 1d0
|
Conv = 1d0
|
||||||
nSCF = 0
|
nSCF = 0
|
||||||
|
|
||||||
|
n_diis = 0
|
||||||
|
t_diis(:,:) = 0d0
|
||||||
|
error_diis(:,:) = 0d0
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Main SCF loop
|
! Main SCF loop
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
@ -159,6 +173,15 @@ subroutine rCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||||||
|
|
||||||
ECCD = ERHF + EcCCD
|
ECCD = ERHF + EcCCD
|
||||||
|
|
||||||
|
! DIIS extrapolation
|
||||||
|
|
||||||
|
n_diis = min(n_diis+1,max_diis)
|
||||||
|
call DIIS_extrapolation(rcond,nO*nO*nV*nV,nO*nO*nV*nV,n_diis,error_diis,t_diis,-r2/delta_OOVV,t2)
|
||||||
|
|
||||||
|
! Reset DIIS if required
|
||||||
|
|
||||||
|
if(abs(rcond) < 1d-15) n_diis = 0
|
||||||
|
|
||||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
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,'|'
|
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user