C data structure XFFT C =================== C C parameters for Fast Fourier computation of structure factors C and derivatives. C C grid size relative to high-resolution DOUBLE PRECISION GRID C required grid factors INTEGER XGRIDF, YGRIDF, ZGRIDF C maximum memory allocation for electron density matrix INTEGER MEMORY C automatically allocate memory for electron density matrix LOGICAL QMEMAUTO C default memory allocation for AUTOmatic mode INTEGER DEFMEMA C temperature factor scale to minimize aliasing DOUBLE PRECISION BSCAL C ratio of form atomic form factor at maximum and at RCUT DOUBLE PRECISION ELIM C volume of grid box, a*, b*, c* DOUBLE PRECISION FTVOL, FTAS, FTBS, FTCS C C FFT restrictions INTEGER FTBASE, FTCRBX, FTPRIM, FTAVOI C C parameter PARAMETER (DEFMEMA=2000000) C C double precision block C COMMON /COXFFT/ GRID, BSCAL, ELIM, & FTVOL, FTAS, FTBS, FTCS C C integer block C COMMON /IOXFFT/ XGRIDF, YGRIDF, ZGRIDF, & MEMORY, FTBASE, FTCRBX, FTPRIM, FTAVOI C C logical block C COMMON /LOXFFT/ QMEMAUTO C SAVE /COXFFT/ SAVE /IOXFFT/ SAVE /LOXFFT/