mirror of
https://github.com/pfloos/quack
synced 2024-06-18 11:15:30 +02:00
DIIS in CCD
This commit is contained in:
parent
a13ab94a52
commit
6a0bf1f8ce
44
input/basis
44
input/basis
|
|
@ -1,30 +1,30 @@
|
|||
1 6
|
||||
S 8
|
||||
1 17880.0000000 0.0007380
|
||||
2 2683.0000000 0.0056770
|
||||
3 611.5000000 0.0288830
|
||||
4 173.5000000 0.1085400
|
||||
5 56.6400000 0.2909070
|
||||
6 20.4200000 0.4483240
|
||||
7 7.8100000 0.2580260
|
||||
8 1.6530000 0.0150630
|
||||
1 2940.0000000 0.0006800
|
||||
2 441.2000000 0.0052360
|
||||
3 100.5000000 0.0266060
|
||||
4 28.4300000 0.0999930
|
||||
5 9.1690000 0.2697020
|
||||
6 3.1960000 0.4514690
|
||||
7 1.1590000 0.2950740
|
||||
8 0.1811000 0.0125870
|
||||
S 8
|
||||
1 17880.0000000 -0.0001720
|
||||
2 2683.0000000 -0.0013570
|
||||
3 611.5000000 -0.0067370
|
||||
4 173.5000000 -0.0276630
|
||||
5 56.6400000 -0.0762080
|
||||
6 20.4200000 -0.1752270
|
||||
7 7.8100000 -0.1070380
|
||||
8 1.6530000 0.5670500
|
||||
1 2940.0000000 -0.0001230
|
||||
2 441.2000000 -0.0009660
|
||||
3 100.5000000 -0.0048310
|
||||
4 28.4300000 -0.0193140
|
||||
5 9.1690000 -0.0532800
|
||||
6 3.1960000 -0.1207230
|
||||
7 1.1590000 -0.1334350
|
||||
8 0.1811000 0.5307670
|
||||
S 1
|
||||
1 0.4869000 1.0000000
|
||||
1 0.0589000 1.0000000
|
||||
P 3
|
||||
1 28.3900000 0.0460870
|
||||
2 6.2700000 0.2401810
|
||||
3 1.6950000 0.5087440
|
||||
1 3.6190000 0.0291110
|
||||
2 0.7110000 0.1693650
|
||||
3 0.1951000 0.5134580
|
||||
P 1
|
||||
1 0.4317000 1.0000000
|
||||
1 0.0601800 1.0000000
|
||||
D 1
|
||||
1 2.2020000 1.0000000
|
||||
1 0.2380000 1.0000000
|
||||
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
# MP2 MP3 MP2-F12
|
||||
T F F
|
||||
# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
|
||||
F F F F F F T
|
||||
F F F T F T T
|
||||
# CIS RPA RPAx ppRPA ADC
|
||||
F F F F F
|
||||
# G0F2 evGF2 G0F3 evGF3
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
# nAt nEla nElb nCore nRyd
|
||||
1 5 5 0 0
|
||||
1 2 2 0 0
|
||||
# Znuc x y z
|
||||
Ne 0.0 0.0 0.0
|
||||
Be 0.0 0.0 0.0
|
||||
|
|
|
|||
|
|
@ -1,3 +1,3 @@
|
|||
1
|
||||
|
||||
Ne 0.0000000000 0.0000000000 0.0000000000
|
||||
Be 0.0000000000 0.0000000000 0.0000000000
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
# MP:
|
||||
|
||||
# CC: maxSCF thresh DIIS n_diis
|
||||
64 0.0000001 F 1
|
||||
64 0.0000001 T 5
|
||||
# CIS/TDHF/BSE: singlet triplet
|
||||
T T
|
||||
# GF: maxSCF thresh DIIS n_diis lin renorm
|
||||
|
|
|
|||
44
input/weight
44
input/weight
|
|
@ -1,30 +1,30 @@
|
|||
1 6
|
||||
S 8
|
||||
1 17880.0000000 0.0007380
|
||||
2 2683.0000000 0.0056770
|
||||
3 611.5000000 0.0288830
|
||||
4 173.5000000 0.1085400
|
||||
5 56.6400000 0.2909070
|
||||
6 20.4200000 0.4483240
|
||||
7 7.8100000 0.2580260
|
||||
8 1.6530000 0.0150630
|
||||
1 2940.0000000 0.0006800
|
||||
2 441.2000000 0.0052360
|
||||
3 100.5000000 0.0266060
|
||||
4 28.4300000 0.0999930
|
||||
5 9.1690000 0.2697020
|
||||
6 3.1960000 0.4514690
|
||||
7 1.1590000 0.2950740
|
||||
8 0.1811000 0.0125870
|
||||
S 8
|
||||
1 17880.0000000 -0.0001720
|
||||
2 2683.0000000 -0.0013570
|
||||
3 611.5000000 -0.0067370
|
||||
4 173.5000000 -0.0276630
|
||||
5 56.6400000 -0.0762080
|
||||
6 20.4200000 -0.1752270
|
||||
7 7.8100000 -0.1070380
|
||||
8 1.6530000 0.5670500
|
||||
1 2940.0000000 -0.0001230
|
||||
2 441.2000000 -0.0009660
|
||||
3 100.5000000 -0.0048310
|
||||
4 28.4300000 -0.0193140
|
||||
5 9.1690000 -0.0532800
|
||||
6 3.1960000 -0.1207230
|
||||
7 1.1590000 -0.1334350
|
||||
8 0.1811000 0.5307670
|
||||
S 1
|
||||
1 0.4869000 1.0000000
|
||||
1 0.0589000 1.0000000
|
||||
P 3
|
||||
1 28.3900000 0.0460870
|
||||
2 6.2700000 0.2401810
|
||||
3 1.6950000 0.5087440
|
||||
1 3.6190000 0.0291110
|
||||
2 0.7110000 0.1693650
|
||||
3 0.1951000 0.5134580
|
||||
P 1
|
||||
1 0.4317000 1.0000000
|
||||
1 0.0601800 1.0000000
|
||||
D 1
|
||||
1 2.2020000 1.0000000
|
||||
1 0.2380000 1.0000000
|
||||
|
||||
|
|
|
|||
|
|
@ -48,6 +48,11 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
double precision,allocatable :: r2(:,:,:,:)
|
||||
double precision,allocatable :: t2(:,:,:,:)
|
||||
|
||||
integer :: n_diis
|
||||
double precision :: rcond
|
||||
double precision,allocatable :: error_diis(:,:)
|
||||
double precision,allocatable :: t_diis(:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
|
|
@ -110,6 +115,10 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||
EcMP4 = 0d0
|
||||
|
||||
! Memory allocation for DIIS
|
||||
|
||||
allocate(error_diis(nO*nO*nV*nV,max_diis),t_diis(nO*nO*nV*nV,max_diis))
|
||||
|
||||
! Initialization
|
||||
|
||||
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
||||
|
|
@ -118,6 +127,10 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
Conv = 1d0
|
||||
nSCF = 0
|
||||
|
||||
n_diis = 0
|
||||
t_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main SCF loop
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -169,6 +182,15 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
|
||||
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)') &
|
||||
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||
|
||||
|
|
|
|||
|
|
@ -63,6 +63,14 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
double precision,allocatable :: t2(:,:,:,:)
|
||||
double precision,allocatable :: tau(:,:,:,:)
|
||||
|
||||
integer :: n_diis
|
||||
double precision :: rcond1
|
||||
double precision :: rcond2
|
||||
double precision,allocatable :: err1_diis(:,:)
|
||||
double precision,allocatable :: err2_diis(:,:)
|
||||
double precision,allocatable :: t1_diis(:,:)
|
||||
double precision,allocatable :: t2_diis(:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
|
|
@ -145,9 +153,20 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
aoooo(nO,nO,nO,nO),bvvvv(nV,nV,nV,nV),hovvo(nO,nV,nV,nO), &
|
||||
r1(nO,nV),r2(nO,nO,nV,nV))
|
||||
|
||||
! Memory allocation for DIIS
|
||||
|
||||
allocate(err1_diis(nO*nV ,max_diis),t1_diis(nO*nV ,max_diis), &
|
||||
err2_diis(nO*nO*nV*nV,max_diis),t2_diis(nO*nO*nV*nV,max_diis))
|
||||
|
||||
Conv = 1d0
|
||||
nSCF = 0
|
||||
|
||||
n_diis = 0
|
||||
t1_diis(:,:) = 0d0
|
||||
t2_diis(:,:) = 0d0
|
||||
err1_diis(:,:) = 0d0
|
||||
err2_diis(:,:) = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main SCF loop
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -200,6 +219,16 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
|
||||
ECCSD = ERHF + EcCCSD
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
call DIIS_extrapolation(rcond1,nO*nV ,nO*nV ,n_diis,err1_diis,t1_diis,-r1/delta_OV ,t1)
|
||||
call DIIS_extrapolation(rcond2,nO*nO*nV*nV,nO*nO*nV*nV,n_diis,err2_diis,t2_diis,-r2/delta_OOVV,t2)
|
||||
|
||||
! Reset DIIS if required
|
||||
|
||||
if(min(abs(rcond1),abs(rcond2)) < 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)') &
|
||||
'|',nSCF,'|',ECCSD+ENuc,'|',EcCCSD,'|',Conv,'|'
|
||||
|
||||
|
|
|
|||
|
|
@ -47,6 +47,12 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
double precision,allocatable :: r2(:,:,:,:)
|
||||
double precision,allocatable :: t2(:,:,:,:)
|
||||
|
||||
|
||||
integer :: n_diis
|
||||
double precision :: rcond
|
||||
double precision,allocatable :: error_diis(:,:)
|
||||
double precision,allocatable :: t_diis(:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
|
|
@ -103,6 +109,10 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||
EcMP4 = 0d0
|
||||
|
||||
! Memory allocation for DIIS
|
||||
|
||||
allocate(error_diis(nO*nO*nV*nV,max_diis),t_diis(nO*nO*nV*nV,max_diis))
|
||||
|
||||
! Initialization
|
||||
|
||||
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
||||
|
|
@ -111,6 +121,10 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
Conv = 1d0
|
||||
nSCF = 0
|
||||
|
||||
n_diis = 0
|
||||
t_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main SCF loop
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -152,6 +166,15 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
|
||||
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)') &
|
||||
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||
|
||||
|
|
|
|||
|
|
@ -48,6 +48,11 @@ subroutine lCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
double precision,allocatable :: r2(:,:,:,:)
|
||||
double precision,allocatable :: t2(:,:,:,:)
|
||||
|
||||
integer :: n_diis
|
||||
double precision :: rcond
|
||||
double precision,allocatable :: error_diis(:,:)
|
||||
double precision,allocatable :: t_diis(:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
|
|
@ -110,6 +115,10 @@ subroutine lCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
|
||||
EcMP4 = 0d0
|
||||
|
||||
! Memory allocation for DIIS
|
||||
|
||||
allocate(error_diis(nO*nO*nV*nV,max_diis),t_diis(nO*nO*nV*nV,max_diis))
|
||||
|
||||
! Initialization
|
||||
|
||||
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
|
||||
nSCF = 0
|
||||
|
||||
n_diis = 0
|
||||
t_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main SCF loop
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -159,6 +172,15 @@ subroutine lCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
|
||||
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)') &
|
||||
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||
|
||||
|
|
|
|||
|
|
@ -36,8 +36,11 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
|||
double precision,allocatable :: r(:,:)
|
||||
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
|
||||
|
||||
write(*,*)
|
||||
|
|
@ -86,6 +89,10 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
|||
|
||||
t(:,:) = - OOVV(:,:)/delta_OOVV(:,:)
|
||||
|
||||
! Memory allocation for DIIS
|
||||
|
||||
allocate(error_diis(nO*nV,max_diis),t_diis(nO*nV,max_diis))
|
||||
|
||||
! Initialization
|
||||
|
||||
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
|
||||
nSCF = 0
|
||||
|
||||
n_diis = 0
|
||||
t_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main SCF loop
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -121,7 +132,7 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
|||
end do
|
||||
end do
|
||||
|
||||
! Compute residual
|
||||
! Compute residual
|
||||
|
||||
do i=nC+1,nO
|
||||
do a=1,nV-nR
|
||||
|
|
@ -140,7 +151,6 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
|||
end do
|
||||
end do
|
||||
|
||||
|
||||
! Check convergence
|
||||
|
||||
Conv = maxval(abs(r(:,:)))
|
||||
|
|
@ -158,10 +168,19 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
|
|||
end do
|
||||
end do
|
||||
|
||||
! Dump results
|
||||
! Dump results
|
||||
|
||||
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)') &
|
||||
'|',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 :: t2(:,:,:,:)
|
||||
|
||||
integer :: n_diis
|
||||
double precision :: rcond
|
||||
double precision,allocatable :: error_diis(:,:)
|
||||
double precision,allocatable :: t_diis(:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
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.))
|
||||
EcMP4 = 0d0
|
||||
|
||||
|
||||
! Memory allocation for DIIS
|
||||
|
||||
allocate(error_diis(nO*nO*nV*nV,max_diis),t_diis(nO*nO*nV*nV,max_diis))
|
||||
|
||||
! Initialization
|
||||
|
||||
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
|
||||
nSCF = 0
|
||||
|
||||
n_diis = 0
|
||||
t_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main SCF loop
|
||||
!------------------------------------------------------------------------
|
||||
|
|
@ -159,6 +173,15 @@ subroutine rCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
|
|||
|
||||
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)') &
|
||||
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user