PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 12:23:42 +01:00
Code Releases Activity

IntPak read geom fixed

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-03-31 22:28:04 +02:00
parent 84e906db3e
commit d27591b14c
15 changed files with 82 additions and 73 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
examples/molecule.BN.1.2
View File

@ -1,5 +0,0 @@
# nAt nEl nCore nRyd
2 12 4 0
# Znuc x y z
5. 0. 0. 0.6
7. 0. 0. -0.6

2
examples/molecule.Be
View File

@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 2 2 0 0
# Znuc x y z
Be 0.0 0.0 0.0
Be 0.0 0.0 0.0

6
examples/molecule.sph
View File

@ -1,4 +1,4 @@
# nAt nEl nCore nRyd
1 2 0 0
# nAt nEla nElb nCore nRyd
1 1 1 0 0
# Znuc x y z
0. 0.0 0.0 0.0
X 0.0 0.0 0.0

46
input/basis
View File

@ -1,29 +1,29 @@
1 6
1 6
S 8 1.00
1469.0000000 0.0007660
220.5000000 0.0058920
50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
S 1 1.00
0.0280500 1.0000000
0.0589000 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
P 1 1.00
0.0240300 1.0000000
0.0601800 1.0000000
D 1 1.00
0.1239000 1.0000000
0.2380000 1.0000000

4
input/methods
View File

@ -1,5 +1,5 @@
# RHF UHF MOM
F T F
T F F
# MP2 MP3 MP2-F12
F F F
# CCD CCSD CCSD(T)
@ -9,6 +9,6 @@
# GF2 GF3
F F
# G0W0 evGW qsGW
F F F
T T F
# MCMP2
F

4
input/molecule
View File

@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 2 1 0 0
1 2 2 0 0
# Znuc x y z
Li 0.0 0.0 0.0
Be 0.0 0.0 0.0

2
input/options
View File

@ -9,6 +9,6 @@
# GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 5 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
64 0.00001 T 15 F F F F F F F
64 0.00001 T 5 F F F F F F F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

46
input/weight
View File

@ -1,29 +1,29 @@
1 6
1 6
S 8 1.00
1469.0000000 0.0007660
220.5000000 0.0058920
50.2600000 0.0296710
14.2400000 0.1091800
4.5810000 0.2827890
1.5800000 0.4531230
0.5640000 0.2747740
0.0734500 0.0097510
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
1469.0000000 -0.0001200
220.5000000 -0.0009230
50.2600000 -0.0046890
14.2400000 -0.0176820
4.5810000 -0.0489020
1.5800000 -0.0960090
0.5640000 -0.1363800
0.0734500 0.5751020
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
S 1 1.00
0.0280500 1.0000000
0.0589000 1.0000000
P 3 1.00
1.5340000 0.0227840
0.2749000 0.1391070
0.0736200 0.5003750
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
P 1 1.00
0.0240300 1.0000000
0.0601800 1.0000000
D 1 1.00
0.1239000 1.0000000
0.2380000 1.0000000

2
src/IntPak/Compute2eInt.f90
View File

@ -248,6 +248,7 @@ subroutine Compute2eInt(debug,chemist_notation,iType,nShell, &
if(chemist_notation) then
write(iFile,'(I6,I6,I6,I6,F20.15)') iBasA1,iBasB1,iBasA2,iBasB2,c2eInt
! write(iFile,'(F20.15,I6,I6,I6,I6)') c2eInt,iBasA1,iBasB1,iBasA2,iBasB2
if(debug) then
write(*,'(A10,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6)') &
@ -257,6 +258,7 @@ subroutine Compute2eInt(debug,chemist_notation,iType,nShell, &
else
write(iFile,'(I6,I6,I6,I6,F20.15)') iBasA1,iBasA2,iBasB1,iBasB2,c2eInt
! write(iFile,'(F20.15,I6,I6,I6,I6)') c2eInt,iBasA1,iBasA2,iBasB1,iBasB2
if(debug) then
write(*,'(A10,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6)') &

1
src/IntPak/ComputeKin.f90
View File

@ -136,6 +136,7 @@ subroutine ComputeKin(debug,nShell, &
nSigcKin = nSigcKin + 1
t_cKin = end_cKin - start_cKin
write(9,'(I6,I6,F20.15)') iBasA,iBasB,cKin
! write(9,'(F20.15,I6,I6)') cKin,iBasA,iBasB
if(debug) then
write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|T|b) = ',cKin,iBasA,iBasB
end if

1
src/IntPak/ComputeNuc.f90
View File

@ -160,6 +160,7 @@ subroutine ComputeNuc(debug,nShell, &
nSigcNuc = nSigcNuc + 1
t_cNuc = end_cNuc - start_cNuc
write(10,'(I6,I6,F20.15)') iBasA,iBasB,cNuc
! write(10,'(F20.15,I6,I6)') cNuc,iBasA,iBasB
if(debug) then
write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|V|b) = ',cNuc,iBasA,iBasB
write(*,*)

1
src/IntPak/ComputeOv.f90
View File

@ -139,6 +139,7 @@ subroutine ComputeOv(debug,nBas,nShell, &
nSigcOv = nSigcOv + 1
t_cOv = end_cOv - start_cOv
write(8,'(I6,I6,F20.15)') iBasA,iBasB,cOv
! write(8,'(F20.15,I6,I6)') cOv,iBasA,iBasB
if(debug) then
write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|b) = ',cOv,iBasA,iBasB
end if

2
src/IntPak/IntPak.f90
View File

@ -19,7 +19,7 @@ program IntPak
logical :: do4eInt(n4eInt)
integer :: nNuc,nBas,iType
integer :: nEl,nO,nV,nC,nR
integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin),nS(nspin)
double precision :: ExpS
double precision :: ENuc
integer :: KG

31
src/utils/elements.f90
View File

@ -23,18 +23,27 @@ function element_number(element_name)
integer :: ielement
!=====
ielement=1
do while( ADJUSTL(element_name) /= ADJUSTL(element_list(ielement)) )
if( ielement == nelement_max ) then
write(*,'(a,a)') ' Input symbol ',element_name
write(*,'(a,i3,a)') ' Element symbol is not one of first ',nelement_max,' elements'
write(*,*) '!!! element symbol not understood !!!'
stop
endif
ielement = ielement + 1
enddo
ielement = 1
element_number = ielement
if(ADJUSTL(element_name) == ADJUSTL('X')) then
element_number = 0
else
do while( ADJUSTL(element_name) /= ADJUSTL(element_list(ielement)) )
if( ielement == nelement_max ) then
write(*,'(a,a)') ' Input symbol ',element_name
write(*,'(a,i3,a)') ' Element symbol is not one of first ',nelement_max,' elements'
write(*,*) '!!! element symbol not understood !!!'
stop
end if
ielement = ielement + 1
end do
element_number = ielement
end if
end function element_number

2
src/utils/read_geometry.f90
View File

@ -33,7 +33,7 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
do i=1,nNuc
read(1,*) El,rNuc(i,1),rNuc(i,2),rNuc(i,3)
ZNuc(i) = element_number(El)
ZNuc(i) = dble(element_number(El))
enddo
! Compute nuclear repulsion energy