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added changes for the reading of the emoirical parameters

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in polarization code


svn-origin-rev: 29
This commit is contained in:
Gloria Tabacchi 2001-07-01 17:41:20 +00:00
parent eefe706cb0
commit 3828292d60
1 changed files with 16 additions and 0 deletions
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16
src/control_module.F
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@ -30,6 +30,7 @@ MODULE control_module
USE dft_input, ONLY : read_dft_section, read_wave_section
USE dft_types, ONLY : dft_control_type
USE dump, ONLY : dump_variables
USE empirical_parameters, ONLY : read_empirical_parameters
USE ewalds, ONLY : ewald_print, ewald_correction
USE ewald_parameters_types, ONLY : ewald_parameters_type
USE extended_system_types, ONLY : extended_system_type
@ -57,6 +58,7 @@ MODULE control_module
USE mathconstants, ONLY : zero, twopi
USE md, ONLY : read_md_section, simulation_parameters_type, &
initialize_velocities, thermodynamic_type, mdio_parameters_type
USE method_specifications, ONLY : get_maxder
USE molecule_input, ONLY : read_molecule_section, read_setup_section, &
charge
USE molecule_types, ONLY : molecule_type, intra_parameters_type
@ -127,6 +129,7 @@ SUBROUTINE control ( globenv )
INTEGER :: handle1, handle2, isos
INTEGER :: nel, ibead, beads, ia, ib
INTEGER :: ncoef, nll, nbasis_types, i
INTEGER :: maxder
CHARACTER ( LEN = ATOMNAMESLENGTH ), DIMENSION ( : ), POINTER :: atom_names
CHARACTER ( LEN = 40 ) :: set_fn, project_name
@ -431,6 +434,15 @@ SUBROUTINE control ( globenv )
ENDDO
IF ( pol ) then
IF (( setup % run_type == 'DEBUG' ).OR.( setup % run_type == 'MD')) THEN
maxder = 1
CALL get_maxder(maxder)
ELSE
maxder = 0
CALL get_maxder(maxder)
ENDIF
ALLOCATE ( struc ( 1 ) % coef_pos ( 1 ) , STAT = isos )
IF ( isos /=0 ) CALL stop_memory ( 'control', 'coef_pos', 1 )
@ -444,6 +456,9 @@ SUBROUTINE control ( globenv )
mol_setup, struc ( 1 ) % part, atom_names, ncoef, globenv )
nbasis_types = size ( struc ( 1 ) % drho_basis_info )
CALL read_empirical_parameters ( struc (1) % drho_basis_info, set_fn, &
atom_names, inter%empparm, globenv )
ALLOCATE (rcut_cgf ( nbasis_types, nbasis_types ), STAT = isos)
IF ( isos /=0 ) CALL stop_memory ( 'control', 'rcut_cgf', 0 )
@ -460,6 +475,7 @@ SUBROUTINE control ( globenv )
CALL initialize_nhc_pol ( simpar, struc ( 1 ) % coef_vel ( 1 ), &
globenv, extended_type % nhc_pol )
END IF