1c 2c $Id$ 3c 4c common block that holds memory information 5c 6 integer mem_2e4c ! scr memory size for 4 center integrals 7 integer isz_2e4c ! max buffer size for 4 center integrals 8 integer mem_1e ! scr memory size for 1 electron integrals 9 integer isz_1e ! max buffer size for 1 electron integrals 10 integer mem_1e_h1 ! scr memory size for h1-1 electron integrals 11 integer isz_2e3c ! max buffer size for 3 center integrals 12 integer mem_2e3c ! scr memory size for 3 center integrals 13 integer isz_2e2c ! max buffer size for 2 center integrals 14 integer mem_2e2c ! scr memory size for 2 center integrals 15 integer isz_3ov ! max buffer size for 3 center overlap integrals 16 integer mem_3ov ! scr memory size for 3 center overlap integrals 17 integer iszb_2e4c ! max buffer size for blocked 4 center integrals 18 integer memb_2e4c ! scr memory size for blocked 4 center integrals 19 integer init_int ! integral initialization flag 20 integer init_intd ! derivative initialization flag 21 integer init_intdd ! second derivative initialization flag 22* 23 common /capi/ mem_2e4c, mem_1e, isz_2e4c, isz_1e, 24 & mem_1e_h1, isz_2e3c, isz_2e2c, mem_2e3c, mem_2e2c, 25 & isz_3ov, mem_3ov, iszb_2e4c, memb_2e4c, 26 & init_int, init_intd, init_intdd 27c 28c common block that holds dummy exponent and coeficient 29c 30 double precision DCexp, DCcoeff 31 common /capidc/ DCexp, DCcoeff 32c 33c API accuracy value 34c 35 double precision val_int_acc 36 double precision val_int_acc_std ! Now set in int_init() 37 double precision val_int_acc_high ! Now set in int_init() 38 common /comacc/ val_int_acc, val_int_acc_std, val_int_acc_high 39c 40c derivative storage and computation information 41c 42 integer intd_memthresh 43 integer numd_tot 44 integer numd_okay 45 integer numd_red 46 common /chf2d/ intd_memthresh, numd_tot, numd_okay, numd_red 47c 48 integer intd_memp 49c.... default approximate memory parameter for hf2d 50c.... Memory of 5 000 000 => parameter of 51 parameter (intd_memp=410000) 52c 53c ECP/SO specific storage for the API 54c 55 logical any_ecp ! does any basis set have an ecp 56 logical any_so ! does any basis set have an so potential 57 integer ecp_bsh ! ecp basis set handle 58 integer so_bsh ! so potential handle 59 common /capi_ecp/any_ecp,any_so,ecp_bsh,so_bsh 60c 61c Relativistic basis set stuff for the API 62c 63 logical dyall_mod_dir ! do modified Dirac calculation 64 logical atomic_nesc ! NESC with atomic 4-spinors, ie no -ve energy states 65 logical nesc_1e_approx ! Rel approx for 1e integrals; 2e approx with bare 1/r12 66 logical ss_one_cent ! Rel approx for 2e integrals, only do SS 1-center density 67 logical do_ssss ! toggle computation of SSSS integrals 68c 69 integer lc_bsh ! large component basis set handle 70 integer sc_bsh ! small component basis set handle 71 integer ao_bsh ! copy of ao basis set handle 72c 73 common /dmd_log/dyall_mod_dir,atomic_nesc,nesc_1e_approx, 74 & ss_one_cent,do_ssss 75 common /dmd_bsh/lc_bsh,sc_bsh,ao_bsh 76c 77c Douglas-Kroll settings for the API 78c 79c form_type: 1. Free-Particle projection operators 80c 2. External potential projection operators without pxVp integrals 81c 3. Full spin-free Douglas-Kroll 82c 83 logical doug_kroll ! Do we do Douglas-Kroll or not? 84 integer dk_form_type ! Type of Douglas-Kroll, see above. 85 integer dk_fitbas ! Handle to fitting basis set 86 logical dk_even_bas ! Create a more flexible fitting basis even tempered 87 double precision dk_ratio ! Ratio for the even tempered fitting basis 88 double precision dk_clight ! Speed of light 89 common /DK_log/doug_kroll, dk_even_bas 90 common /DK_int/dk_form_type, dk_fitbas 91 common /DK_real/dk_ratio, dk_clight 92