diff --git a/XClib/Makefile b/XClib/Makefile index a9ff9b8cf..848866aa6 100644 --- a/XClib/Makefile +++ b/XClib/Makefile @@ -5,28 +5,28 @@ include ../make.inc MODFLAGS= $(BASEMOD_FLAGS) LDAL = \ -kind_l.o \ -constants_l.o \ +qe_constants.o \ +qe_drivers_d_gga.o \ +qe_drivers_d_lda_lsda.o \ +qe_drivers_gga.o \ +qe_drivers_lda_lsda.o \ +qe_drivers_mgga.o \ +qe_external_calls.o \ +qe_funct_corr_gga.o \ +qe_funct_corr_lda_lsda.o \ +qe_funct_exch_gga.o \ +qe_funct_exch_lda_lsda.o \ +qe_funct_mgga.o \ +qe_kind.o \ xc_beef_interface.o \ -correlation_lda_lsda.o \ -correlation_gga.o \ -dft_par_mod.o \ -drivers_lda_lsda.o \ -drivers_d_lda_lsda.o \ -drivers_gga.o \ -drivers_d_gga.o \ -drivers_mgga.o \ -exchange_lda_lsda.o \ -exchange_gga.o \ -metagga.o \ -external.o \ -get_xc.o \ -xc_lda_lsda_wrapper.o \ -xc_gga_wrapper.o \ -xc_mgga_wrapper.o \ -xc_d_lda_lsda_wrapper.o \ -xc_d_gga_wrapper.o \ -xc_interfaces.o +xc_get_dft.o \ +xc_input_params_mod.o \ +xc_interfaces.o \ +xc_wrapper_d_gga.o \ +xc_wrapper_d_lda_lsda.o \ +xc_wrapper_gga.o \ +xc_wrapper_lda_lsda.o \ +xc_wrapper_mgga.o all: xc_lib.a diff --git a/XClib/constants_l.f90 b/XClib/constants_l.f90 deleted file mode 100644 index 751f28932..000000000 --- a/XClib/constants_l.f90 +++ /dev/null @@ -1,155 +0,0 @@ -! -! Copyright (C) 2002-2006 Quantum ESPRESSO group -! This file is distributed under the terms of the -! GNU General Public License. See the file `License' -! in the root directory of the present distribution, -! or http://www.gnu.org/copyleft/gpl.txt . -! -!---------------------------------------------------------------------------- -MODULE constants_l - !---------------------------------------------------------------------------- - ! - USE kind_l, ONLY : DP - ! - ! ... The constants needed everywhere - ! - IMPLICIT NONE - ! - SAVE - ! - ! ... Mathematical constants - ! - REAL(DP), PARAMETER :: pi = 3.14159265358979323846_DP - REAL(DP), PARAMETER :: tpi = 2.0_DP * pi - REAL(DP), PARAMETER :: fpi = 4.0_DP * pi - REAL(DP), PARAMETER :: sqrtpi = 1.77245385090551602729_DP - REAL(DP), PARAMETER :: sqrtpm1= 1.0_DP / sqrtpi - REAL(DP), PARAMETER :: sqrt2 = 1.41421356237309504880_DP - ! - ! ... Physical constants, SI (NIST 2018) - ! http://physics.nist.gov/constants - ! - REAL(DP), PARAMETER :: H_PLANCK_SI = 6.62607015E-34_DP ! J s - REAL(DP), PARAMETER :: K_BOLTZMANN_SI = 1.380649E-23_DP ! J K^-1 - REAL(DP), PARAMETER :: ELECTRON_SI = 1.602176634E-19_DP ! C - REAL(DP), PARAMETER :: ELECTRONVOLT_SI = 1.602176634E-19_DP ! J - REAL(DP), PARAMETER :: ELECTRONMASS_SI = 9.1093837015E-31_DP ! Kg - REAL(DP), PARAMETER :: HARTREE_SI = 4.3597447222071E-18_DP ! J - REAL(DP), PARAMETER :: RYDBERG_SI = HARTREE_SI/2.0_DP ! J - REAL(DP), PARAMETER :: BOHR_RADIUS_SI = 0.529177210903E-10_DP ! m - REAL(DP), PARAMETER :: AMU_SI = 1.66053906660E-27_DP ! Kg - REAL(DP), PARAMETER :: C_SI = 2.99792458E+8_DP ! m sec^-1 - REAL(DP), PARAMETER :: MUNOUGHT_SI = fpi*1.0E-7_DP ! N A^-2 - REAL(DP), PARAMETER :: EPSNOUGHT_SI = 1.0_DP / (MUNOUGHT_SI * & - C_SI**2) ! F m^-1 - ! - ! ... Physical constants, atomic units: - ! ... AU for "Hartree" atomic units (e = m = hbar = 1) - ! ... RY for "Rydberg" atomic units (e^2=2, m=1/2, hbar=1) - ! - REAL(DP), PARAMETER :: K_BOLTZMANN_AU = K_BOLTZMANN_SI / HARTREE_SI - REAL(DP), PARAMETER :: K_BOLTZMANN_RY = K_BOLTZMANN_SI / RYDBERG_SI - ! - ! ... Unit conversion factors: energy and masses - ! - REAL(DP), PARAMETER :: AUTOEV = HARTREE_SI / ELECTRONVOLT_SI - REAL(DP), PARAMETER :: RYTOEV = AUTOEV / 2.0_DP - REAL(DP), PARAMETER :: AMU_AU = AMU_SI / ELECTRONMASS_SI - REAL(DP), PARAMETER :: AMU_RY = AMU_AU / 2.0_DP - ! - ! ... Unit conversion factors: atomic unit of time, in s and ps - ! - REAL(DP), PARAMETER :: AU_SEC = H_PLANCK_SI/tpi/HARTREE_SI - REAL(DP), PARAMETER :: AU_PS = AU_SEC * 1.0E+12_DP - ! - ! ... Unit conversion factors: pressure (1 Pa = 1 J/m^3, 1GPa = 10 Kbar ) - ! - REAL(DP), PARAMETER :: AU_GPA = HARTREE_SI / BOHR_RADIUS_SI ** 3 & - / 1.0E+9_DP - REAL(DP), PARAMETER :: RY_KBAR = 10.0_DP * AU_GPA / 2.0_DP - ! - ! ... Unit conversion factors: 1 debye = 10^-18 esu*cm - ! ... = 3.3356409519*10^-30 C*m - ! ... = 0.208194346 e*A - ! ... ( 1 esu = (0.1/c) Am, c=299792458 m/s) - ! - REAL(DP), PARAMETER :: DEBYE_SI = 3.3356409519_DP * 1.0E-30_DP ! C*m - REAL(DP), PARAMETER :: AU_DEBYE = ELECTRON_SI * BOHR_RADIUS_SI / & - DEBYE_SI - ! - REAL(DP), PARAMETER :: eV_to_kelvin = ELECTRONVOLT_SI / K_BOLTZMANN_SI - REAL(DP), PARAMETER :: ry_to_kelvin = RYDBERG_SI / K_BOLTZMANN_SI - ! - ! .. Unit conversion factors: Energy to wavelength - ! - REAL(DP), PARAMETER :: EVTONM = 1E+9_DP * H_PLANCK_SI * C_SI / & - &ELECTRONVOLT_SI - REAL(DP), PARAMETER :: RYTONM = 1E+9_DP * H_PLANCK_SI * C_SI / RYDBERG_SI - ! - ! Speed of light in atomic units - ! - REAL(DP), PARAMETER :: C_AU = C_SI / BOHR_RADIUS_SI * AU_SEC - ! - ! ... zero up to a given accuracy - ! - REAL(DP), PARAMETER :: eps4 = 1.0E-4_DP - REAL(DP), PARAMETER :: eps6 = 1.0E-6_DP - REAL(DP), PARAMETER :: eps8 = 1.0E-8_DP - REAL(DP), PARAMETER :: eps12 = 1.0E-12_DP - REAL(DP), PARAMETER :: eps14 = 1.0E-14_DP - REAL(DP), PARAMETER :: eps16 = 1.0E-16_DP - REAL(DP), PARAMETER :: eps24 = 1.0E-24_DP - REAL(DP), PARAMETER :: eps32 = 1.0E-32_DP - ! - REAL(DP), PARAMETER :: gsmall = 1.0E-12_DP - ! - REAL(DP), PARAMETER :: e2 = 2.0_DP ! the square of the electron charge - REAL(DP), PARAMETER :: degspin = 2.0_DP ! the number of spins per level - ! - !!!!!! COMPATIBIILITY - ! - REAL(DP), PARAMETER :: BOHR_RADIUS_CM = BOHR_RADIUS_SI * 100.0_DP - REAL(DP), PARAMETER :: BOHR_RADIUS_ANGS = BOHR_RADIUS_CM * 1.0E8_DP - REAL(DP), PARAMETER :: ANGSTROM_AU = 1.0_DP/BOHR_RADIUS_ANGS - REAL(DP), PARAMETER :: DIP_DEBYE = AU_DEBYE - REAL(DP), PARAMETER :: AU_TERAHERTZ = AU_PS - REAL(DP), PARAMETER :: AU_TO_OHMCMM1 = 46000.0_DP ! (ohm cm)^-1 - REAL(DP), PARAMETER :: RY_TO_THZ = 1.0_DP / AU_TERAHERTZ / FPI - REAL(DP), PARAMETER :: RY_TO_GHZ = RY_TO_THZ*1000.0_DP - REAL(DP), PARAMETER :: RY_TO_CMM1 = 1.E+10_DP * RY_TO_THZ / C_SI - ! - REAL(DP), PARAMETER :: AVOGADRO = 6.02214076D+23 - -END MODULE constants_l - -! perl script to create a program to list the available constants: -! extract with: grep '^!XX!' constants.f90 | sed 's,!XX!,,' > mkconstlist.pl -! then run: perl mkconstlist.pl constants.f90 > testme.f90 -! and compile and run: testme.f90 -!XX!#!/usr/bin/perl -w -!XX! -!XX!use strict; -!XX! -!XX!print <) { -!XX! if ( /REAL\s*\(DP\)\s*,\s*PARAMETER\s*::\s*([a-zA-Z_0-9]+)\s*=.*$/ ) { -!XX! print " WRITE (*,'(A18,G24.17)') '$1:',$1\n"; -!XX! } -!XX!} -!XX! -!XX!print <