1! 2! Dalton, a molecular electronic structure program 3! Copyright (C) by the authors of Dalton. 4! 5! This program is free software; you can redistribute it and/or 6! modify it under the terms of the GNU Lesser General Public 7! License version 2.1 as published by the Free Software Foundation. 8! 9! This program is distributed in the hope that it will be useful, 10! but WITHOUT ANY WARRANTY; without even the implied warranty of 11! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 12! Lesser General Public License for more details. 13! 14! If a copy of the GNU LGPL v2.1 was not distributed with this 15! code, you can obtain one at https://www.gnu.org/licenses/old-licenses/lgpl-2.1.en.html. 16! 17! 18C 19C /* Deck ccsd_init0 */ 20 SUBROUTINE CCSD_INIT0(WORD) 21C 22C------------------------------------------------- 23C 24C 08-November 2013 Made by Stephan P. A. Sauer 25C 26C Initialize /CCSDINP/ ,/CCLR / and /CCSDSYM/ 27C for the CC and AOSOPPA modules 28C 29C------------------------------------------------- 30C 31#include "implicit.h" 32#include "ccsdinp.h" 33#include "cclr.h" 34#include "ccsdsym.h" 35C 36#include "ccorb.h" 37#include "ccsections.h" 38#include "maxorb.h" 39! maxorb.h needed by ccpack.h 40#include "ccpack.h" 41#include "ccroper.h" 42#include "ccrspprp.h" 43#include "gnrinf.h" 44#include "ccfield.h" 45#include "r12int.h" 46#include "mxcent.h" 47#include "eribuf.h" 48Cholesky 49#include "chodbg.h" 50CSPAS:8/11-13: The following common blocks are probably not needed 51C#include "inftap.h" 52C#include "ccfop.h" 53C#include "leinf.h" 54C#include "cbieri.h" 55C#include "cch2d.h" 56CCholesky 57C#include "cc_cho.h" 58C#include "ccdeco.h" 59C#include "chomp2.h" 60C#include "chocc2.h" 61CC 62C#include "center.h" 63CKeinSPASmehr 64C 65 CHARACTER WORD*7 66C 67C Initialize /CCSDINP/ ,/CCLR / and /CCSDSYM/ 68C 69 LGLO = .FALSE. 70 SKIP = .FALSE. 71 CCRSTR = .FALSE. 72 CCSDT = .FALSE. 73 CC2 = .FALSE. 74 MP2 = .FALSE. 75 DCPT2 = .FALSE. 76 CIS = .FALSE. 77 CCS = .FALSE. 78 CCD = .FALSE. 79!SONIA/FRAN 80 rCCD = .FALSE. 81 drCCD = .FALSE. 82 rTCCD = .FALSE. 83 SOSEX = .FALSE. 84! 85 CCP2 = .FALSE. 86 CC1A = .FALSE. 87 CC1B = .FALSE. 88 CCPT = .FALSE. 89 CCP3 = .FALSE. 90 CCRT = .FALSE. 91 CCR3 = .FALSE. 92 CCR1A = .FALSE. 93 CCR1B = .FALSE. 94 RSPIM = .FALSE. 95 TRIPIM = .FALSE. 96 LSEC = .FALSE. 97 LCOR = .FALSE. 98 NOCCIT = .FALSE. 99 FROIMP = .FALSE. 100 FROEXP = .FALSE. 101 CCFOP = .FALSE. 102 CCSTST = .FALSE. 103 T2TCOR = .TRUE. 104 DEBUG = .FALSE. 105 CCLR = .FALSE. 106 CCQR = .FALSE. 107 CCCR = .FALSE. 108 CC4R = .FALSE. 109 CC5R = .FALSE. 110 CCTM = .FALSE. 111 CCMCD = .FALSE. 112 CCLRSD = .FALSE. 113 CCQR2R = .FALSE. 114 CCOPA = .FALSE. 115 CCXOPA = .FALSE. 116 CCTPA = .FALSE. 117 CCEXLR = .FALSE. 118 CCDERI = .FALSE. 119! Lanczos 120 CCLRLCZ = .FALSE. 121C 122Cholesky 123C 124 CHOPT = .FALSE. 125 CALL CC_CHOPTINIT 126 CHODBG = .FALSE. 127C 128Cholesky 129C 130 LVVVV = .FALSE. 131 132 L0SKIP = .FALSE. 133 134 F1SKIP = .FALSE. 135 R1SKIP = .FALSE. 136 L1SKIP = .FALSE. 137 138 RCSKIP = .FALSE. 139 FCSKIP = .FALSE. 140 LCSKIP = .FALSE. 141 142 O2SKIP = .FALSE. 143 R2SKIP = .FALSE. 144 X2SKIP = .FALSE. 145 F2SKIP = .FALSE. 146 L2SKIP = .FALSE. 147 148 CO2SKIP= .FALSE. 149 CR2SKIP= .FALSE. 150 CX2SKIP= .FALSE. 151 CF2SKIP= .FALSE. 152 CL2SKIP= .FALSE. 153 154 RESKIP = .FALSE. 155 LESKIP = .FALSE. 156 E0SKIP = .FALSE. 157 IMSKIP = .FALSE. 158 LISKIP = .FALSE. 159 M1SKIP = .FALSE. 160 FRSKIP = .FALSE. 161 BESKIP = .FALSE. 162 N2SKIP = .FALSE. 163 BRSKIP = .FALSE. 164 ETADSC = .FALSE. 165 166 FREEZE = .FALSE. 167 ONLYMO = .FALSE. 168 CCSLV = .FALSE. 169CSPAS:8/11-13: NCCSLV of ccslvinf.h is initialized here, but this common block 170C was not included in CC_INPUT 171C NCCSLV = 0 172CKeinSPASmehr 173 174 HERDIR = .FALSE. 175 176 NOSORT = .FALSE. 177 178 ANAAOD = .FALSE. 179 MAXRED = 200 180 MXLRV = MAXRED - 1 181 MXDIIS = 8 182 MAXITE = 40 183 NOEONL = .FALSE. 184 THRLEQ = 1.0D-05 185 THRENR = 1.0D-08 186 THRVEC = 1.0D9 187 MTRIP = .FALSE. 188 THRLDPHF = 1.0D-13 189CWMK NFIELD = 0 190 NSIMLE = 0 191 NEWCAU = .FALSE. 192 LBUF = 250000 193C 194 KEEPAOTWO = 0 195 KEEPAOIN = .FALSE. 196 LPACKINT = .FALSE. 197 THRPCKINT = 1.0D-15 198C 199C Multi-Level CC3 OR CCSD(T) 200 MLCC3 = .FALSE. 201 MLCCSDPT = .FALSE. 202C 203C DRCCD/DRPA related stuff 204C 205C IT2UPD: decide on doubles amplitude updating scheme for RCCD and DRCCD 206C (not used for other methods) 207C =0 --- use conventional MP2-like update 208C =1 --- use gradient update of Henderson and Scuseria, 209C Mol. Phys. 108, 2511-2517 (2010) 210 IT2UPD=1 211C 212C IT2START: decide on doubles amplitude start guess for RCCD and DRCCD 213C (not used for other methods) 214C =-1 --- use zero amplitudes as initial guess (DEC-CC) 215C =0 --- use conventional MP2 guess 216C =1 --- use gradient start guess along the lines of Henderson and Scuseria, 217C Mol. Phys. 108, 2511-2517 (2010) 218 IT2START=1 219C 220C HURWITZ_CHECK: check that solution is stabilizing for DRCCD 221 HURWITZ_CHECK=.FALSE. 222C end 223 224C 225C initialize AO-SOPPA variables 226C 227 SIRSOP = .FALSE. 228 AOSOPPA = .FALSE. 229C 230 CONNECTION = 'SYMMETR' 231C 232 CALL CC_NODINP(WORD,.TRUE.) 233C 234C---------------------------------------------------------------- 235C Initialize additional labels for CCSD(T)-gradient optimization 236C and FOP 237C---------------------------------------------------------------- 238 239 ETACCPT = .FALSE. 240 DIRKAPB = .FALSE. 241C 242C----------------------------- 243C Cholesky initializations 244C----------------------------- 245C 246 CALL CC_CHOMP2INIT 247 CALL CC_CHOCC2INIT 248C 249C--------------------------------------------------------------------- 250C CCSAVE is true for all case, but can be turned of in *ccexci 251C Only used for linear response - mandatory for oscstr and 252C polarizabilities 253C--------------------------------------------------------------------- 254C 255 CCSAVE = .TRUE. 256C 257C Initialize the length of the list of response operator labels 258C 259 NPRLBL_CC = 0 260C 261C Default for evaluation of first derivative integrals 262C 263 DIRGRD = DIRCAL 264C 265C Default values based on gnrinf common block 266C 267 DIRECT = DIRCAL 268 IPRINT = IPRUSR 269C 270 CALL IZERO(NRHFFR,8) 271 CALL IZERO(NVIRFR,8) 272 CALL IZERO(KFRRHF,8*MAXFRO) 273 CALL IZERO(KFRVIR,8*MAXFRO) 274CSPAS:8/11-13: NOMINP of ccexcinf.h is initialized here but the common block was 275C not included in CC_INPUT 276C CALL IZERO(NOMINP,3*8) 277CKeinSPASmehr 278C 279 ITEST = 0 280 DO I=1,8 281 NRHFFR(I) = LOCFRO(I) 282 ITEST = ITEST + NRHFFR(I) 283 END DO 284 FROIMP = ITEST .NE. 0 285C 286 CALL DZERO(EFIELD,MXFELT) 287C 288 ITEST = 0 289C 290 MINSCR = .TRUE. 291 MINMEM = .FALSE. 292 CCPAIR = .FALSE. 293ccn MKVAJKL = .FALSE. 294ckr R12CAL = .TRUE. 295ckr R12NOA = .FALSE. 296ckr R12NOP = .FALSE. 297ckr R12NOB = .FALSE. 298ckr R12HYB = .TRUE. 299ckr NORXR = .FALSE. 300cwk VCLTHR = 0D0 301cwk SVDTHR = 1D-15 302ckr R12XXL = .FALSE. 303 304 BRASCL = 1.0D0 305 KETSCL = 1.0D0 306C 307 RETURN 308 END 309