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ELF added

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This commit is contained in:
Anthony Scemama 2009-10-29 18:57:46 +01:00
parent 3e97da35f5
commit 75ad773cbd
11 changed files with 251 additions and 53 deletions
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BIN
EZFIO.tar.gz Normal file
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Binary file not shown.

16
Makefile Normal file
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@ -0,0 +1,16 @@
EZFIO: EZFIO.tar.gz
tar -zxvf EZFIO.tar.gz
ln -s $$PWD/eplf.config EZFIO/config
EZFIO/lib/libezfio.so: EZFIO eplf.config
make -C EZFIO/
bin/ezfio.py: EZFIO/lib/libezfio.so
ln -s $$PWD/EZFIO/Python/ezfio.py bin/ezfio.py
bin/eplf: EZFIO/lib/libezfio.so
make -C src
mv src/eplf bin

3
README
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@ -5,8 +5,7 @@
Dependencies:
-------------
- QCIO library : http://qcio.sourceforge.net
- resultsFile : http://resultsFile.sourceforge.net
- EZFIO library : http://ezfio.sourceforge.net
- IRPF90 : http://irpf90.sourceforge.net
- Python > 2.3
- Any Fortran 90 compiler (gfortran, for example)

4
src/Makefile
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@ -1,11 +1,11 @@
# MPI-ifort
IRPF90 = irpf90 -DMPI #-a -d
IRPF90 = irpf90 # -DMPI #-a -d
FC = mpif90 -xT -ip -finline
FCFLAGS= -O3
# Gfortran
#IRPF90 = irpf90 #-DMPI #-a -d
#FC = gfortran -ffree-line-length-none -static-libgcc
#FC = gfortran -static-libgcc
#FCFLAGS= -O3 -ffast-math -L ~/QCIO/lib
# Mono

98
src/density.irp.f
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@ -1,19 +1,101 @@
BEGIN_PROVIDER [ real, density_p ]
BEGIN_PROVIDER [ real, density_value_p ]
BEGIN_DOC
! Value of the density at the current point
! Value of the density_value at the current point
END_DOC
density_p = 0.
integer :: i
do i=1,elec_beta_num
density_p = density_p + mo_value_p(i)**2
enddo
density_value_p = density_alpha_value_p + density_beta_value_p
do i=1,elec_alpha_num
density_p = density_p + mo_value_p(i)**2
END_PROVIDER
BEGIN_PROVIDER [ double precision, density_grad_p, (3) ]
implicit none
BEGIN_DOC
! Gradient of the density at the current point
END_DOC
integer :: i, l
do l=1,3
density_grad_p(l) = density_alpha_grad_p(l) + density_beta_grad_p(l)
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, density_alpha_value_p ]
BEGIN_DOC
! Value of the alpha density at the current point
END_DOC
density_alpha_value_p = 0.
integer :: i
do i=1,elec_alpha_num
density_alpha_value_p = density_alpha_value_p + mo_value_p(i)**2
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, density_beta_value_p ]
BEGIN_DOC
! Value of the beta density at the current point
END_DOC
density_beta_value_p = 0.
integer :: i
do i=1,elec_beta_num
density_beta_value_p = density_beta_value_p + mo_value_p(i)**2
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, density_alpha_grad_p, (3) ]
implicit none
BEGIN_DOC
! Gradient of the density at the current point
END_DOC
integer :: i, l
do l=1,3
density_alpha_grad_p(l) = 0.
enddo
do i=1,elec_alpha_num
do l=1,3
density_alpha_grad_p(l) = density_alpha_grad_p(l) + 2.*mo_grad_p(i,l)*mo_value_p(i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, density_beta_grad_p, (3) ]
implicit none
BEGIN_DOC
! Gradient of the density at the current point
END_DOC
integer :: i, l
do l=1,3
density_beta_grad_p(l) = 0.
enddo
do i=1,elec_beta_num
do l=1,3
density_beta_grad_p(l) = density_beta_grad_p(l) + 2.*mo_grad_p(i,l)*mo_value_p(i)
enddo
enddo
END_PROVIDER

67
src/elf_function.irp.f Normal file
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@ -0,0 +1,67 @@
BEGIN_PROVIDER [ double precision, kinetic_energy_alpha_p ]
implicit none
BEGIN_DOC
! Kinetic Energy
END_DOC
kinetic_energy_alpha_p = 0.d0
integer :: i, l
do i=1,elec_alpha_num
do l=1,3
kinetic_energy_alpha_p = kinetic_energy_alpha_p+mo_grad_p(i,l)**2
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, kinetic_energy_beta_p ]
implicit none
BEGIN_DOC
! Kinetic Energy
END_DOC
kinetic_energy_beta_p = 0.d0
integer :: i,l
do i=1,elec_beta_num
do l=1,3
kinetic_energy_beta_p = kinetic_energy_beta_p+mo_grad_p(i,l)**2
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, kinetic_energy_p ]
implicit none
BEGIN_DOC
END_DOC
kinetic_energy_p = kinetic_energy_alpha_p + kinetic_energy_beta_p
END_PROVIDER
BEGIN_PROVIDER [ double precision, elf_value_p ]
implicit none
BEGIN_DOC
! ELF value at point
END_DOC
double precision, parameter :: Cf = 2.871
double precision :: D0, Ds
double precision :: modulus_a2, modulus_b2
integer :: l
modulus_a2 = 0.d0
modulus_b2 = 0.d0
do l=1,3
modulus_a2 = modulus_a2 + density_alpha_grad_p(l)**2
modulus_b2 = modulus_b2 + density_beta_grad_p(l)**2
enddo
Ds = kinetic_energy_p - 0.125d0 * &
( (modulus_a2/density_alpha_value_p) + &
(modulus_b2/density_beta_value_p) )
D0 = 2.d0*Cf*density_value_p**(5./3.)
elf_value_p = 1.d0/ (1.d0 + (Ds/D0)**2)
END_PROVIDER

3
src/eplf_function.irp.f
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@ -3,9 +3,10 @@ BEGIN_PROVIDER [ real, eplf_gamma ]
BEGIN_DOC
! Value of the gaussian for the EPLF
END_DOC
include 'constants.F'
real :: eps
eps = -real(dlog(tiny(1.d0)))
eplf_gamma = density_p**(2./3.) * eps
eplf_gamma = (4./3.*pi*density_value_p)**(2./3.) * eps
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]

36
src/mo_point.irp.f
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@ -16,4 +16,40 @@ BEGIN_PROVIDER [ real, mo_value_p, (mo_num) ]
END_PROVIDER
BEGIN_PROVIDER [ real, mo_grad_p, (mo_num,3) ]
implicit none
BEGIN_DOC
! Gradients of the molecular orbitals
END_DOC
integer :: j, k, l
do l=1,3
do j=1,mo_num
mo_grad_p(j,l) = 0.
do k=1,ao_num
mo_grad_p(j,l) = mo_grad_p(j,l) + mo_coef(k,j)*ao_grad_p(k,l)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, mo_lapl_p, (mo_num) ]
implicit none
BEGIN_DOC
! Laplacians of the molecular orbitals
END_DOC
integer :: j, k
do j=1,mo_num
mo_lapl_p(j) = 0.
do k=1,ao_num
mo_lapl_p(j) = mo_lapl_p(j)+mo_coef(k,j)*ao_lapl_p(k)
enddo
enddo
END_PROVIDER

17
src/mpi.irp.f
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@ -16,12 +16,14 @@ subroutine start_mpi
end
BEGIN_PROVIDER [ integer, mpi_rank ]
BEGIN_PROVIDER [ logical, mpi_master ]
&BEGIN_PROVIDER [ integer, mpi_rank ]
implicit none
BEGIN_DOC
! Number of the processor
END_DOC
! mpi_rank : Number of the processor
! mpi_master : True if the current processor is the master
END_DOC
IRP_IF MPI
include 'mpif.h'
@ -38,6 +40,8 @@ BEGIN_PROVIDER [ integer, mpi_rank ]
IRP_ENDIF
mpi_master = (mpi_rank == 0)
END_PROVIDER
BEGIN_PROVIDER [ integer, mpi_size ]
@ -65,13 +69,6 @@ BEGIN_PROVIDER [ integer, mpi_size ]
END_PROVIDER
BEGIN_PROVIDER [ logical, mpi_master ]
implicit none
BEGIN_DOC
! mpi_master : True if the current processor is the master
END_DOC
mpi_master = (mpi_rank == 0)
END_PROVIDER
subroutine barrier()
IRP_IF MPI

2
src/test_1d.irp.f
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@ -13,6 +13,6 @@ subroutine run
do i=- 60,40
point(3) = real(i)/10.
TOUCH point
print *, point(3), eplf_value, eplf_up_up, eplf_up_dn
print *, point(3), eplf_value, eplf_gamma
enddo
end

58
test/c2h.out
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@ -1,7 +1,7 @@
Entering Gaussian System, Link 0=/usr/local/g03/g03
Initial command:
/usr/local/g03/l1.exe /tmp/Gau-7519.inp -scrdir=/tmp/
Entering Link 1 = /usr/local/g03/l1.exe PID= 7523.
/usr/local/g03/l1.exe /tmp/Gau-2977.inp -scrdir=/tmp/
Entering Link 1 = /usr/local/g03/l1.exe PID= 2981.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
All Rights Reserved.
@ -75,21 +75,21 @@
******************************************
Gaussian 03: AM64L-G03RevC.02 12-Jun-2004
28-Mar-2009
29-Oct-2009
******************************************
%mem=800Mb
%chk=check
---------------------------------------
#p cc-pvdz ROHF GFPRINT pop=Full 6d 10f
---------------------------------------
-----------------------------------------------
#p cc-pvdz ROHF GFPRINT pop=Full 6d 10f out=wfn
-----------------------------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=16,8=22,11=2,16=1,24=100,25=1,30=1/1,2,3;
4/7=6/1;
5/5=2,32=1,38=5/2;
6/7=3,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Sat Mar 28 08:02:08 2009, MaxMem= 104857600 cpu: 0.1
99/5=1,6=100,9=1/99;
Leave Link 1 at Thu Oct 29 17:46:24 2009, MaxMem= 104857600 cpu: 0.1
(Enter /usr/local/g03/l101.exe)
-----
titre
@ -109,7 +109,7 @@
AtZEff= 0.0000000 0.0000000 0.0000000
AtQMom= 0.0000000 0.0000000 0.0000000
AtGFac= 0.0000000 0.0000000 2.7928460
Leave Link 101 at Sat Mar 28 08:02:09 2009, MaxMem= 104857600 cpu: 0.1
Leave Link 101 at Thu Oct 29 17:46:25 2009, MaxMem= 104857600 cpu: 0.1
(Enter /usr/local/g03/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
3 1 0 0.000000 0.000000 -1.531957
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 44.9353403 44.9353403
Leave Link 202 at Sat Mar 28 08:02:10 2009, MaxMem= 104857600 cpu: 0.1
Leave Link 202 at Thu Oct 29 17:46:26 2009, MaxMem= 104857600 cpu: 0.1
(Enter /usr/local/g03/l301.exe)
Standard basis: CC-pVDZ (6D, 10F)
AO basis set:
@ -219,17 +219,17 @@
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F
Leave Link 301 at Sat Mar 28 08:02:11 2009, MaxMem= 104857600 cpu: 0.0
Leave Link 301 at Thu Oct 29 17:46:27 2009, MaxMem= 104857600 cpu: 0.0
(Enter /usr/local/g03/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 35 RedAO= T NBF= 19 2 7 7
NBsUse= 35 1.00D-06 NBFU= 19 2 7 7
Leave Link 302 at Sat Mar 28 08:02:13 2009, MaxMem= 104857600 cpu: 0.1
Leave Link 302 at Thu Oct 29 17:46:28 2009, MaxMem= 104857600 cpu: 0.1
(Enter /usr/local/g03/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sat Mar 28 08:02:14 2009, MaxMem= 104857600 cpu: 0.0
Leave Link 303 at Thu Oct 29 17:46:29 2009, MaxMem= 104857600 cpu: 0.0
(Enter /usr/local/g03/l401.exe)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
@ -243,7 +243,7 @@
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
(SG)
The electronic state of the initial guess is 2-SG.
Leave Link 401 at Sat Mar 28 08:02:16 2009, MaxMem= 104857600 cpu: 0.0
Leave Link 401 at Thu Oct 29 17:46:30 2009, MaxMem= 104857600 cpu: 0.0
(Enter /usr/local/g03/l502.exe)
Warning! Cutoffs for single-point calculations used.
Restricted open shell SCF:
@ -339,7 +339,7 @@
KE= 7.596465821717D+01 PE=-2.179438569834D+02 EE= 4.551191533841D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Sat Mar 28 08:02:17 2009, MaxMem= 104857600 cpu: 0.2
Leave Link 502 at Thu Oct 29 17:46:31 2009, MaxMem= 104857600 cpu: 0.2
(Enter /usr/local/g03/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=1.
@ -1245,20 +1245,20 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sat Mar 28 08:02:19 2009, MaxMem= 104857600 cpu: 0.3
Leave Link 601 at Thu Oct 29 17:46:33 2009, MaxMem= 104857600 cpu: 0.3
(Enter /usr/local/g03/l9999.exe)
1\1\GINC-LPQSV11\SP\ROHF\CC-pVDZ\C2H1(2)\SCEMAMA\28-Mar-2009\0\\#P CC-
PVDZ ROHF GFPRINT POP=FULL 6D 10F\\titre\\0,2\C,0,0.,0.,0.59801\C,0,0.
,0.,-0.59801\H,0,0.,0.,1.65962\\Version=AM64L-G03RevC.02\State=2-SG\HF
=-76.1419687\RMSD=8.827e-05\Dipole=0.,0.,0.2930001\PG=C*V [C*(H1C1C1)]
\\@
1\1\GINC-LPQSV11\SP\ROHF\CC-pVDZ\C2H1(2)\SCEMAMA\29-Oct-2009\0\\#P CC-
PVDZ ROHF GFPRINT POP=FULL 6D 10F OUT=WFN\\titre\\0,2\C,0,0.,0.,0.5980
1\C,0,0.,0.,-0.59801\H,0,0.,0.,1.65962\\Version=AM64L-G03RevC.02\State
=2-SG\HF=-76.1419687\RMSD=8.827e-05\Dipole=0.,0.,0.2930001\PG=C*V [C*(
H1C1C1)]\\@
Writing a WFN file to c2h.wfn.
IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE
BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW
THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST,
EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS.
-- MAX PLANCK, 1931
Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 11 Scr= 1
Normal termination of Gaussian 03 at Sat Mar 28 08:02:20 2009.
IN THE WOODS WE RETURN TO REASON AND FAITH.
-- EMERSON
Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1
Normal termination of Gaussian 03 at Thu Oct 29 17:46:34 2009.