LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:35:36 +01:00
Code Releases Activity

DIIS in CCD

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-03-22 23:01:36 +01:00
parent a13ab94a52
commit 6a0bf1f8ce
12 changed files with 192 additions and 54 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

44
input/basis
View File

@ -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

2
input/methods
View File

@ -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

4
input/molecule
View File

@ -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

2
input/molecule.xyz
View File

@ -1,3 +1,3 @@
1
Ne 0.0000000000 0.0000000000 0.0000000000
Be 0.0000000000 0.0000000000 0.0000000000

2
input/options
View File

@ -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
View File

@ -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

22
src/QuAcK/CCD.f90
View File

@ -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,'|'

29
src/QuAcK/CCSD.f90
View File

@ -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,'|'

23
src/QuAcK/drCCD.f90
View File

@ -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,'|'

22
src/QuAcK/lCCD.f90
View File

@ -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,'|'

29
src/QuAcK/pCCD.f90
View File

@ -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,'|'

23
src/QuAcK/rCCD.f90
View File

@ -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,'|'