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IntPak read geom fixed

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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
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5
examples/molecule.BN.1.2
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@ -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

6
examples/molecule.sph
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@ -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

44
input/basis
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@ -1,29 +1,29 @@
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
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@ -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
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@ -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

44
input/weight
View File

@ -1,29 +1,29 @@
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
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@ -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
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@ -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
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@ -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
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@ -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
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@ -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

15
src/utils/elements.f90
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@ -23,19 +23,28 @@ function element_number(element_name)
integer :: ielement
!=====
ielement=1
ielement = 1
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
endif
end if
ielement = ielement + 1
enddo
end do
element_number = ielement
end if
end function element_number
function element_core(zval,zatom)

2
src/utils/read_geometry.f90
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@ -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