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literal 0 HcmV?d00001 diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..21075c5 --- /dev/null +++ b/Makefile @@ -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 diff --git a/README b/README index cf9815f..e7e91aa 100644 --- a/README +++ b/README @@ -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) diff --git a/src/Makefile b/src/Makefile index 75e4b3d..aadc8cb 100644 --- a/src/Makefile +++ b/src/Makefile @@ -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 diff --git a/src/density.irp.f b/src/density.irp.f index b5dcfd7..742b768 100644 --- a/src/density.irp.f +++ b/src/density.irp.f @@ -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 + + + + + diff --git a/src/elf_function.irp.f b/src/elf_function.irp.f new file mode 100644 index 0000000..e657d9d --- /dev/null +++ b/src/elf_function.irp.f @@ -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 diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f index 7242946..6fb2253 100644 --- a/src/eplf_function.irp.f +++ b/src/eplf_function.irp.f @@ -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) ] diff --git a/src/mo_point.irp.f b/src/mo_point.irp.f index f9a3124..b36c1c0 100644 --- a/src/mo_point.irp.f +++ b/src/mo_point.irp.f @@ -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 diff --git a/src/mpi.irp.f b/src/mpi.irp.f index bc0dca5..ed41343 100644 --- a/src/mpi.irp.f +++ b/src/mpi.irp.f @@ -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 diff --git a/src/test_1d.irp.f b/src/test_1d.irp.f index 7dfdfec..c617c5c 100644 --- a/src/test_1d.irp.f +++ b/src/test_1d.irp.f @@ -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 diff --git a/test/c2h.out b/test/c2h.out index ff7c524..9f19b36 100644 --- a/test/c2h.out +++ b/test/c2h.out @@ -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.